* HEAT & EQUILIBRATE IN CPU RUN USING CHARMM * USAGE: RUNCHM EQUIL SIZE= SOLUTE= TEMPERATURE= * DATE: 8/ 1/18 22:35:16 CREATED BY USER: huang * 4642 EXT 1 1 ALA N -4.7646060105 -0.3618371310 0.0735617188 PROA 1 0.0000000000 2 1 ALA DN -4.8886501831 -0.3957909999 0.1049039522 PROA 1 0.0000000000 3 1 ALA HT1 -4.7996627453 -1.3304980089 -0.3033583772 PROA 1 0.0000000000 4 1 ALA HT2 -5.5731406648 0.1814031522 -0.2908044972 PROA 1 0.0000000000 5 1 ALA HT3 -4.8078225044 -0.3922313892 1.1122189962 PROA 1 0.0000000000 6 1 ALA CA -3.5299036142 0.2737327182 -0.3400828345 PROA 1 0.0000000000 7 1 ALA DCA -3.4308773730 0.3271872702 -0.2590839485 PROA 1 0.0000000000 8 1 ALA HA -3.5153127529 0.2901510629 -1.4197270620 PROA 1 0.0000000000 9 1 ALA C -2.3198781260 -0.5058401937 0.1561445430 PROA 1 0.0000000000 10 1 ALA DC -2.3263153814 -0.4978099712 0.1836957048 PROA 1 0.0000000000 11 1 ALA O -2.4667938527 -1.5318232372 0.8163320827 PROA 1 0.0000000000 12 1 ALA DO -2.4424849653 -1.4682152579 0.8280118845 PROA 1 0.0000000000 13 1 ALA LPOA -2.7652209116 -1.5054753931 0.8006134855 PROA 1 0.0000000000 14 1 ALA LPOB -2.1696186928 -1.5669138890 0.8376763648 PROA 1 0.0000000000 15 1 ALA CB -3.4299149442 1.6912740423 0.2128330960 PROA 1 0.0000000000 16 1 ALA DCB -3.4472153010 1.4802596483 0.2844209770 PROA 1 0.0000000000 17 1 ALA HB1 -3.4570838426 1.6707513259 1.3233110693 PROA 1 0.0000000000 18 1 ALA HB2 -4.2844609172 2.3004910399 -0.1516666352 PROA 1 0.0000000000 19 1 ALA HB3 -2.4741319626 2.1565577926 -0.1100351013 PROA 1 0.0000000000 20 2 ALA N -1.1205159558 -0.0143581242 -0.1647236587 PROA 2 0.0000000000 21 2 ALA DN -1.2813159507 -0.1345169790 -0.1074876518 PROA 2 0.0000000000 22 2 ALA HN -1.0164944160 0.8194034912 -0.7011606825 PROA 2 0.0000000000 23 2 ALA CA 0.1075572331 -0.6635297000 0.2475968344 PROA 2 0.0000000000 24 2 ALA DCA 0.1935518395 -0.5696874527 0.3672870461 PROA 2 0.0000000000 25 2 ALA HA 0.1275880234 -0.6818724736 1.3271254342 PROA 2 0.0000000000 26 2 ALA C 1.3256456421 0.1019056159 -0.2494680626 PROA 2 0.0000000000 27 2 ALA DC 1.2767507796 0.0543873080 -0.2599972428 PROA 2 0.0000000000 28 2 ALA O 1.1900744031 1.1293338877 -0.9094298702 PROA 2 0.0000000000 29 2 ALA DO 1.2450470398 1.1066038847 -0.9268803225 PROA 2 0.0000000000 30 2 ALA LPOA 0.8913757999 1.1064254905 -0.8934813659 PROA 2 0.0000000000 31 2 ALA LPOB 1.4876175370 1.1609988817 -0.9310031565 PROA 2 0.0000000000 32 2 ALA CB 0.1907339960 -2.0826153909 -0.3050749341 PROA 2 0.0000000000 33 2 ALA DCB 0.2307586474 -2.2449789026 -0.3810003311 PROA 2 0.0000000000 34 2 ALA HB1 0.1622781999 -2.0621629678 -1.4155220981 PROA 2 0.0000000000 35 2 ALA HB2 -0.6701624217 -2.6819835355 0.0608079129 PROA 2 0.0000000000 36 2 ALA HB3 1.1416233910 -2.5585933090 0.0166525035 PROA 2 0.0000000000 37 3 ALA N 2.5194189668 -0.4030900979 0.0703047645 PROA 3 0.0000000000 38 3 ALA DN 2.4004632681 -0.2934653729 0.0472778045 PROA 3 0.0000000000 39 3 ALA HN 2.6146182719 -1.2379696471 0.6066464976 PROA 3 0.0000000000 40 3 ALA CA 3.7541209950 0.2324797757 -0.3433398009 PROA 3 0.0000000000 41 3 ALA DCA 3.8093202153 0.2777607314 -0.3713795325 PROA 3 0.0000000000 42 3 ALA HA 3.7729173083 0.2510227182 -1.4228876134 PROA 3 0.0000000000 43 3 ALA C 4.9646764310 -0.5463810988 0.1524281238 PROA 3 0.0000000000 44 3 ALA DC 4.9369748572 -0.5139813685 0.0811086918 PROA 3 0.0000000000 45 3 ALA CB 3.8541095486 1.6500210481 0.2095761286 PROA 3 0.0000000000 46 3 ALA DCB 3.7021940311 1.6663613304 0.1970655561 PROA 3 0.0000000000 47 3 ALA HB1 3.6471780045 1.6495578793 1.3011348416 PROA 3 0.0000000000 48 3 ALA HB2 3.1101233487 2.3049798133 -0.2921885620 PROA 3 0.0000000000 49 3 ALA HB3 4.8771663238 2.0497189737 0.0426891723 PROA 3 0.0000000000 50 3 ALA OT1 4.7603759641 -1.5918484826 0.8253759284 PROA 3 0.0000000000 51 3 ALA DOT1 4.6618006689 -1.5612404907 0.7669545519 PROA 3 0.0000000000 52 3 ALA OT2 6.1096790081 -0.1061524759 -0.1352686564 PROA 3 0.0000000000 53 3 ALA DOT2 6.1479633058 -0.1643431325 -0.0639633938 PROA 3 0.0000000000 54 3 ALA LPT1 5.0655044047 -1.7366351793 0.9172097530 PROA 3 0.0000000000 55 3 ALA LPT2 4.4164279355 -1.6457121472 0.8614098613 PROA 3 0.0000000000 56 3 ALA LPT3 6.3557293535 -0.3159891058 -0.0013738483 PROA 3 0.0000000000 57 3 ALA LPT4 6.0811918459 0.1873326149 -0.3238289475 PROA 3 0.0000000000 58 4 SWM4 OH2 -5.2011894190 -6.6803279644 -5.5786224268 SOLV 1 0.0000000000 59 4 SWM4 DOH2 -5.2426238438 -6.6408185990 -5.5290935783 SOLV 1 0.0000000000 60 4 SWM4 OM -5.2751535431 -6.9086058514 -5.5921945621 SOLV 1 0.0000000000 61 4 SWM4 H1 -5.2394401945 -7.3266979320 -4.8736608501 SOLV 1 0.0000000000 62 4 SWM4 H2 -5.5235380225 -7.1468876127 -6.3497521869 SOLV 1 0.0000000000 63 5 SWM4 OH2 -1.4951694085 -3.7412879929 -7.2771124541 SOLV 2 0.0000000000 64 5 SWM4 DOH2 -1.4797544857 -3.7589842871 -7.3868682232 SOLV 2 0.0000000000 65 5 SWM4 OM -1.5882428396 -3.7412220010 -7.0555204179 SOLV 2 0.0000000000 66 5 SWM4 H1 -1.9359005158 -4.4616864970 -6.8265538033 SOLV 2 0.0000000000 67 5 SWM4 H2 -1.5081994606 -3.0205675714 -6.6473439338 SOLV 2 0.0000000000 68 6 SWM4 OH2 -11.9093794393 -2.6162279659 -5.4507224747 SOLV 3 0.0000000000 69 6 SWM4 DOH2 -11.9544050222 -2.5837503858 -5.3693163676 SOLV 3 0.0000000000 70 6 SWM4 OM -11.7921304526 -2.8152828562 -5.5170211767 SOLV 3 0.0000000000 71 6 SWM4 H1 -12.2788595667 -3.4181777746 -5.8202917255 SOLV 3 0.0000000000 72 6 SWM4 H2 -10.9682712636 -2.7847383622 -5.4043820097 SOLV 3 0.0000000000 73 7 SWM4 OH2 -14.5887194026 -6.7940079401 -7.9320424265 SOLV 4 0.0000000000 74 7 SWM4 DOH2 -14.6615731041 -6.8402118906 -7.9623555313 SOLV 4 0.0000000000 75 7 SWM4 OM -14.3936320804 -6.9335213858 -7.9476191119 SOLV 4 0.0000000000 76 7 SWM4 H1 -14.3753689531 -7.5638471900 -7.4047434134 SOLV 4 0.0000000000 77 7 SWM4 H2 -13.8509603661 -6.7043384610 -8.5352825761 SOLV 4 0.0000000000 78 8 SWM4 OH2 -4.3836194146 1.3628820305 -7.0650724204 SOLV 5 0.0000000000 79 8 SWM4 DOH2 -4.3490626920 1.5078805541 -7.1489722985 SOLV 5 0.0000000000 80 8 SWM4 OM -4.2992397679 1.1794173997 -6.9347402615 SOLV 5 0.0000000000 81 8 SWM4 H1 -3.7639815670 0.6863552659 -7.3381532260 SOLV 5 0.0000000000 82 8 SWM4 H2 -4.5918815581 1.1449636338 -6.1565825744 SOLV 5 0.0000000000 83 9 SWM4 OH2 -6.8117493716 -4.2481879835 -5.1725224186 SOLV 6 0.0000000000 84 9 SWM4 DOH2 -6.9477710008 -4.2612851451 -5.0182185814 SOLV 6 0.0000000000 85 9 SWM4 OM -6.6014689700 -4.3644854895 -5.1677616160 SOLV 6 0.0000000000 86 9 SWM4 H1 -6.5079609240 -4.9340475548 -5.7671121791 SOLV 6 0.0000000000 87 9 SWM4 H2 -6.0903501637 -4.1293178929 -4.5547218228 SOLV 6 0.0000000000 88 10 SWM4 OH2 1.8512305912 -12.6466579399 -4.3119024318 SOLV 7 0.0000000000 89 10 SWM4 DOH2 1.6779750536 -12.7148861437 -4.3843337578 SOLV 7 0.0000000000 90 10 SWM4 OM 1.9486040531 -12.4269378643 -4.3092319819 SOLV 7 0.0000000000 91 10 SWM4 H1 1.9004492716 -12.0365387183 -3.5759933983 SOLV 7 0.0000000000 92 10 SWM4 H2 2.2767394847 -12.1855687483 -5.0347921997 SOLV 7 0.0000000000 93 11 SWM4 OH2 -3.6710494247 -9.8539479782 -4.8450424245 SOLV 8 0.0000000000 94 11 SWM4 DOH2 -3.7960597532 -9.7864142876 -4.6298146439 SOLV 8 0.0000000000 95 11 SWM4 OM -3.6635648829 -10.0055929479 -5.0313579368 SOLV 8 0.0000000000 96 11 SWM4 H1 -3.5284594611 -10.8002462976 -4.8248806955 SOLV 8 0.0000000000 97 11 SWM4 H2 -3.7771501018 -9.6469667743 -5.7735510282 SOLV 8 0.0000000000 98 12 SWM4 OH2 -10.5162194750 -11.7523079759 -7.5725624565 SOLV 9 0.0000000000 99 12 SWM4 DOH2 -10.5888304223 -11.7586455427 -7.4650265105 SOLV 9 0.0000000000 100 12 SWM4 OM -10.6012344735 -11.6892728354 -7.7883508894 SOLV 9 0.0000000000 101 12 SWM4 H1 -10.4731096333 -10.8924579848 -7.9909325969 SOLV 9 0.0000000000 102 12 SWM4 H2 -10.9738097341 -12.3048382495 -8.2062412960 SOLV 9 0.0000000000 103 13 SWM4 OH2 -2.7939494066 -11.6217479148 -9.1717324673 SOLV 10 0.0000000000 104 13 SWM4 DOH2 -2.8564395917 -11.6818478728 -9.2398293108 SOLV 10 0.0000000000 105 13 SWM4 OM -2.5567592695 -11.5829362535 -9.1713427810 SOLV 10 0.0000000000 106 13 SWM4 H1 -2.1475215403 -11.9504280856 -8.5469733843 SOLV 10 0.0000000000 107 13 SWM4 H2 -2.2840120078 -11.1038503714 -9.7945920510 SOLV 10 0.0000000000 108 14 SWM4 OH2 -13.8960693317 -9.3557279401 -6.8104223955 SOLV 11 0.0000000000 109 14 SWM4 DOH2 -13.9244475820 -9.3332163523 -6.7828697274 SOLV 11 0.0000000000 110 14 SWM4 OM -13.7570855717 -9.5247287222 -6.9098604323 SOLV 11 0.0000000000 111 14 SWM4 H1 -13.2424112858 -9.9055571666 -6.3784123820 SOLV 11 0.0000000000 112 14 SWM4 H2 -13.8721396742 -9.6298276483 -7.7272221964 SOLV 11 0.0000000000 113 15 SWM4 OH2 -8.7396194447 -7.8055979670 -7.5952724518 SOLV 12 0.0000000000 114 15 SWM4 DOH2 -8.7946548246 -7.7489644112 -7.5380884831 SOLV 12 0.0000000000 115 15 SWM4 OM -8.7334704217 -8.0448829255 -7.5735794251 SOLV 12 0.0000000000 116 15 SWM4 H1 -8.1235210714 -8.3320571487 -7.0858733140 SOLV 12 0.0000000000 117 15 SWM4 H2 -9.3257401661 -8.4457257417 -7.9989115483 SOLV 12 0.0000000000 118 16 SWM4 OH2 2.2426906025 -11.1687380617 -2.0759224308 SOLV 13 0.0000000000 119 16 SWM4 DOH2 2.3248360488 -11.1206414299 -2.0657560770 SOLV 13 0.0000000000 120 16 SWM4 OM 2.1046332360 -11.0742095721 -1.9033818257 SOLV 13 0.0000000000 121 16 SWM4 H1 1.5541515748 -10.5106671109 -2.1712625735 SOLV 13 0.0000000000 122 16 SWM4 H2 2.2581491499 -11.3659484931 -1.1393834667 SOLV 13 0.0000000000 123 17 SWM4 OH2 -11.7060293902 -12.8344679890 -3.4984824546 SOLV 14 0.0000000000 124 17 SWM4 DOH2 -11.6974694620 -12.8398470260 -3.5166984407 SOLV 14 0.0000000000 125 17 SWM4 OM -11.8879149311 -12.6792746877 -3.5229447570 SOLV 14 0.0000000000 126 17 SWM4 H1 -11.9248601840 -12.3044096651 -4.2648817230 SOLV 14 0.0000000000 127 17 SWM4 H2 -12.3739388781 -12.6079181420 -2.8513436399 SOLV 14 0.0000000000 128 18 SWM4 OH2 -4.3370494246 -3.3343579733 -9.9545724285 SOLV 15 0.0000000000 129 18 SWM4 DOH2 -4.1864358569 -3.3040262297 -9.9096923100 SOLV 15 0.0000000000 130 18 SWM4 OM -4.4641599519 -3.2160278761 -10.1207247045 SOLV 15 0.0000000000 131 18 SWM4 H1 -4.6325367199 -3.6571291500 -10.8058823176 SOLV 15 0.0000000000 132 18 SWM4 H2 -4.6612690556 -2.4346870962 -9.9133115370 SOLV 15 0.0000000000 133 19 SWM4 OH2 -9.1368893739 -5.1588979818 -3.2111124355 SOLV 16 0.0000000000 134 19 SWM4 DOH2 -9.1497705419 -5.3321848275 -3.1726677943 SOLV 16 0.0000000000 135 19 SWM4 OM -9.1422510534 -4.9225847814 -3.2546212151 SOLV 16 0.0000000000 136 19 SWM4 H1 -9.8769793226 -4.5607488639 -3.1075923534 SOLV 16 0.0000000000 137 19 SWM4 H2 -8.4229390372 -4.6049406355 -3.5267526032 SOLV 16 0.0000000000 138 20 SWM4 OH2 -1.0301094882 -12.3308178457 -7.1911422244 SOLV 17 0.0000000000 139 20 SWM4 DOH2 -1.0508797197 -12.3453886760 -7.1858824780 SOLV 17 0.0000000000 140 20 SWM4 OM -0.9397479353 -12.3909577905 -6.9767046389 SOLV 17 0.0000000000 141 20 SWM4 H1 -1.2453086934 -13.0964766247 -6.6585418388 SOLV 17 0.0000000000 142 20 SWM4 H2 -0.3743710848 -11.8583583242 -6.6782923577 SOLV 17 0.0000000000 143 21 SWM4 OH2 -12.1122994300 -10.9422879922 -5.5462624749 SOLV 18 0.0000000000 144 21 SWM4 DOH2 -12.2890572001 -10.9626715113 -5.5557958664 SOLV 18 0.0000000000 145 21 SWM4 OM -11.8814013030 -10.9094161373 -5.6043244019 SOLV 18 0.0000000000 146 21 SWM4 H1 -11.4986710665 -10.3095278342 -5.1730223957 SOLV 18 0.0000000000 147 21 SWM4 H2 -11.6002319822 -11.4147883162 -6.2025718146 SOLV 18 0.0000000000 148 22 SWM4 OH2 -10.7294593625 -3.1945979951 -2.4239624419 SOLV 19 0.0000000000 149 22 SWM4 DOH2 -10.7095399876 -3.4104572838 -2.3461440167 SOLV 19 0.0000000000 150 22 SWM4 OM -10.9056174760 -3.0313759249 -2.4143384221 SOLV 19 0.0000000000 151 22 SWM4 H1 -10.7346995419 -2.3152470083 -2.8020313056 SOLV 19 0.0000000000 152 22 SWM4 H2 -11.5830474401 -3.2781873258 -1.9989732645 SOLV 19 0.0000000000 153 23 SWM4 OH2 -14.6083693381 -3.5238079728 -11.6420324304 SOLV 20 0.0000000000 154 23 SWM4 DOH2 -14.6271137853 -3.5719025377 -11.7241637282 SOLV 20 0.0000000000 155 23 SWM4 OM -14.6547952804 -3.3049541881 -11.7298581531 SOLV 20 0.0000000000 156 23 SWM4 H1 -14.8802790680 -3.2947080746 -12.5307407535 SOLV 20 0.0000000000 157 23 SWM4 H2 -14.5628002581 -2.6859260503 -11.1815017885 SOLV 20 0.0000000000 158 24 SWM4 OH2 -0.9833994089 -1.9022179672 -4.9291824404 SOLV 21 0.0000000000 159 24 SWM4 DOH2 -0.9142433368 -1.9593586507 -4.9160912021 SOLV 21 0.0000000000 160 24 SWM4 OM -1.1198055373 -1.7043961861 -4.9241242590 SOLV 21 0.0000000000 161 24 SWM4 H1 -1.9250285484 -1.8438281427 -4.7674930088 SOLV 21 0.0000000000 162 24 SWM4 H2 -0.7067895248 -0.9961695537 -5.0662117696 SOLV 21 0.0000000000 163 25 SWM4 OH2 -0.6826994084 -13.6156879732 -3.5117924497 SOLV 22 0.0000000000 164 25 SWM4 DOH2 -0.6805238569 -13.6247190620 -3.5694881867 SOLV 22 0.0000000000 165 25 SWM4 OM -0.6935049103 -13.4053193789 -3.6275247726 SOLV 22 0.0000000000 166 25 SWM4 H1 -1.4187801805 -13.0049767321 -3.5496630921 SOLV 22 0.0000000000 167 25 SWM4 H2 0.0007012749 -13.2007882096 -4.0381522112 SOLV 22 0.0000000000 168 26 SWM4 OH2 -7.6795593850 -15.5289579482 -6.0459924223 SOLV 23 0.0000000000 169 26 SWM4 DOH2 -7.6769304196 -15.5136546655 -6.1243261413 SOLV 23 0.0000000000 170 26 SWM4 OM -7.8790474529 -15.6552652761 -6.0010848010 SOLV 23 0.0000000000 171 26 SWM4 H1 -7.7971408149 -16.4773581529 -6.1001628829 SOLV 23 0.0000000000 172 26 SWM4 H2 -8.5345497487 -15.1963485432 -5.7728820075 SOLV 23 0.0000000000 173 27 SWM4 OH2 -2.7312794114 -0.1208679747 -8.3040224631 SOLV 24 0.0000000000 174 27 SWM4 DOH2 -2.6726639242 -0.0499962393 -8.2896883741 SOLV 24 0.0000000000 175 27 SWM4 OM -2.5790377754 -0.1015750130 -8.4889979183 SOLV 24 0.0000000000 176 27 SWM4 H1 -2.3060487673 -0.8280770147 -8.7890622445 SOLV 24 0.0000000000 177 27 SWM4 H2 -2.4142799818 0.6804007936 -8.7208012745 SOLV 24 0.0000000000 178 28 SWM4 OH2 -1.5716294061 -2.2200179645 -9.7953624271 SOLV 25 0.0000000000 179 28 SWM4 DOH2 -1.4501895535 -2.0893585637 -9.8155035879 SOLV 25 0.0000000000 180 28 SWM4 OM -1.6098709001 -2.4523883627 -9.7473283489 SOLV 25 0.0000000000 181 28 SWM4 H1 -1.8291482940 -2.9100063160 -10.4067726299 SOLV 25 0.0000000000 182 28 SWM4 H2 -1.5005473951 -2.6628967228 -8.9497733880 SOLV 25 0.0000000000 183 29 SWM4 OH2 -5.4130694106 -6.6913979661 -11.5454123595 SOLV 26 0.0000000000 184 29 SWM4 DOH2 -5.4068375663 -6.7018121674 -11.5309616714 SOLV 26 0.0000000000 185 29 SWM4 OM -5.4172725748 -6.5703426697 -11.7530026254 SOLV 26 0.0000000000 186 29 SWM4 H1 -6.1245207283 -6.1564294117 -11.8973622036 SOLV 26 0.0000000000 187 29 SWM4 H2 -4.7221100547 -6.6361883737 -12.2055224445 SOLV 26 0.0000000000 188 30 SWM4 OH2 -5.3591493951 -8.2339680081 -14.5069124136 SOLV 27 0.0000000000 189 30 SWM4 DOH2 -5.3345707265 -8.2541285887 -14.5986249175 SOLV 27 0.0000000000 190 30 SWM4 OM -5.1533628709 -8.3581317181 -14.5078702624 SOLV 27 0.0000000000 191 30 SWM4 H1 -4.6581592330 -8.2112789004 -13.8555126388 SOLV 27 0.0000000000 192 30 SWM4 H2 -5.0568602257 -8.8619979019 -15.1629817169 SOLV 27 0.0000000000 193 31 SWM4 OH2 1.9563205856 -7.3135479388 -3.2519724380 SOLV 28 0.0000000000 194 31 SWM4 DOH2 1.8357010229 -7.3558815046 -3.1703154227 SOLV 28 0.0000000000 195 31 SWM4 OM 1.9178501412 -7.1279934848 -3.3998075237 SOLV 28 0.0000000000 196 31 SWM4 H1 1.3037330981 -6.6189900442 -3.1628813973 SOLV 28 0.0000000000 197 31 SWM4 H2 2.4213508351 -7.1034591135 -4.0618148031 SOLV 28 0.0000000000 198 32 SWM4 OH2 -2.1099494026 -8.3078079370 -1.5261224313 SOLV 29 0.0000000000 199 32 SWM4 DOH2 -2.1278076093 -8.3257284367 -1.4361603150 SOLV 29 0.0000000000 200 32 SWM4 OM -2.2168796908 -8.0939403246 -1.5504575398 SOLV 29 0.0000000000 201 32 SWM4 H1 -2.0300410669 -7.5443698971 -0.9542752616 SOLV 29 0.0000000000 202 32 SWM4 H2 -2.7111789575 -8.0285699805 -2.2166117806 SOLV 29 0.0000000000 203 33 SWM4 OH2 -10.3619294058 -5.8514479878 -8.7113224689 SOLV 30 0.0000000000 204 33 SWM4 DOH2 -10.4065390214 -5.8535383011 -8.6701238617 SOLV 30 0.0000000000 205 33 SWM4 OM -10.3090244101 -6.0650245067 -8.8080270391 SOLV 30 0.0000000000 206 33 SWM4 H1 -10.6924084128 -6.2221073839 -9.5296206146 SOLV 30 0.0000000000 207 33 SWM4 H2 -9.7735202027 -6.5220478056 -8.3644923775 SOLV 30 0.0000000000 208 34 SWM4 OH2 -8.9951793709 -2.4233879766 -6.0301024288 SOLV 31 0.0000000000 209 34 SWM4 DOH2 -8.9796625070 -2.3937522005 -6.0000127066 SOLV 31 0.0000000000 210 34 SWM4 OM -8.8650372759 -2.6182699665 -6.0834849495 SOLV 31 0.0000000000 211 34 SWM4 H1 -9.0900493957 -3.0020769825 -6.7866413191 SOLV 31 0.0000000000 212 34 SWM4 H2 -8.2658201114 -2.7948178535 -5.5338219418 SOLV 31 0.0000000000 213 35 SWM4 OH2 -9.9953794402 -7.0828880035 -5.0778224615 SOLV 32 0.0000000000 214 35 SWM4 DOH2 -10.0380941287 -7.2244096757 -4.9738781396 SOLV 32 0.0000000000 215 35 SWM4 OM -9.8140311287 -6.9272237985 -5.1032621371 SOLV 32 0.0000000000 216 35 SWM4 H1 -9.4301291632 -6.9614672563 -5.8407012073 SOLV 32 0.0000000000 217 35 SWM4 H2 -9.6764906485 -6.4453889892 -4.4389711987 SOLV 32 0.0000000000 218 36 SWM4 OH2 -3.6861594174 -1.5796979759 -4.3437724405 SOLV 33 0.0000000000 219 36 SWM4 DOH2 -3.6425783602 -1.5725965958 -4.2778609340 SOLV 33 0.0000000000 220 36 SWM4 OM -3.7761063127 -1.6150123896 -4.1237085184 SOLV 33 0.0000000000 221 36 SWM4 H1 -3.9265002267 -0.9173880231 -3.6958509832 SOLV 33 0.0000000000 222 36 SWM4 H2 -3.8843384567 -2.4141767877 -3.9188116297 SOLV 33 0.0000000000 223 37 SWM4 OH2 -9.1153094296 -2.6836179878 -0.3606324397 SOLV 34 0.0000000000 224 37 SWM4 DOH2 -9.0707698656 -2.7677985006 -0.3403223411 SOLV 34 0.0000000000 225 37 SWM4 OM -9.3124720769 -2.5545533415 -0.4079069138 SOLV 34 0.0000000000 226 37 SWM4 H1 -9.4265575834 -1.9012966848 0.0946896141 SOLV 34 0.0000000000 227 37 SWM4 H2 -9.7652891822 -2.8367099746 -1.0464314340 SOLV 34 0.0000000000 228 38 SWM4 OH2 -3.1363494029 -7.3197780098 -12.9087025187 SOLV 35 0.0000000000 229 38 SWM4 DOH2 -3.2211929070 -7.3192789904 -12.9319299784 SOLV 35 0.0000000000 230 38 SWM4 OM -2.9325601996 -7.1924502121 -12.9038763164 SOLV 35 0.0000000000 231 38 SWM4 H1 -2.5567996943 -7.1697469336 -12.1618134439 SOLV 35 0.0000000000 232 38 SWM4 H2 -2.7223494737 -6.8490378909 -13.6320629728 SOLV 35 0.0000000000 233 39 SWM4 OH2 -12.1953194223 -6.4855079869 -1.1320624333 SOLV 36 0.0000000000 234 39 SWM4 DOH2 -12.1655729688 -6.5547605498 -1.1935751886 SOLV 36 0.0000000000 235 39 SWM4 OM -12.3636087016 -6.3309682229 -1.0574845716 SOLV 36 0.0000000000 236 39 SWM4 H1 -12.1249989410 -5.8348286483 -0.4335634742 SOLV 36 0.0000000000 237 39 SWM4 H2 -13.0861006272 -6.3827605406 -1.4669721290 SOLV 36 0.0000000000 238 40 SWM4 OH2 -5.4098594305 -0.5829279720 -9.4733924546 SOLV 37 0.0000000000 239 40 SWM4 DOH2 -5.3626751393 -0.6528005581 -9.5246068097 SOLV 37 0.0000000000 240 40 SWM4 OM -5.4281778782 -0.3708846087 -9.3617334581 SOLV 37 0.0000000000 241 40 SWM4 H1 -4.9360998274 -0.2872976545 -8.6959732739 SOLV 37 0.0000000000 242 40 SWM4 H2 -5.9729282586 0.1552313980 -9.7064332021 SOLV 37 0.0000000000 243 41 SWM4 OH2 -10.8757194284 -0.6121179712 0.4027475613 SOLV 38 0.0000000000 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-11.6129123581 SOLV 40 0.0000000000 257 43 SWM4 H2 -12.0461401749 -7.4413987309 -11.2849021563 SOLV 40 0.0000000000 258 44 SWM4 OH2 -15.2786494317 -4.4190979634 -2.3070624383 SOLV 41 0.0000000000 259 44 SWM4 DOH2 -15.2646693317 -4.4553481365 -2.2363764511 SOLV 41 0.0000000000 260 44 SWM4 OM -15.3803435462 -4.6106226628 -2.4107073978 SOLV 41 0.0000000000 261 44 SWM4 H1 -15.7798102927 -4.4471591490 -3.1220935161 SOLV 41 0.0000000000 262 44 SWM4 H2 -15.2732789932 -5.3247790961 -1.9973327603 SOLV 41 0.0000000000 263 45 SWM4 OH2 -15.5283793628 -1.6387179727 -5.4230424367 SOLV 42 0.0000000000 264 45 SWM4 DOH2 -15.5093148410 -1.5779421718 -5.3516859258 SOLV 42 0.0000000000 265 45 SWM4 OM -15.3573768384 -1.5074483262 -5.3167783786 SOLV 42 0.0000000000 266 45 SWM4 H1 -14.5823198123 -1.7830155909 -5.4420905302 SOLV 42 0.0000000000 267 45 SWM4 H2 -15.6407475615 -0.8544397453 -4.8859237735 SOLV 42 0.0000000000 268 46 SWM4 OH2 -5.9375494020 2.3735420286 -11.0584723888 SOLV 43 0.0000000000 269 46 SWM4 DOH2 -5.8628469326 2.4281084323 -10.9891761617 SOLV 43 0.0000000000 270 46 SWM4 OM -5.9462732218 2.5433764612 -11.2283131625 SOLV 43 0.0000000000 271 46 SWM4 H1 -6.0129508911 2.2522619889 -12.0049530464 SOLV 43 0.0000000000 272 46 SWM4 H2 -5.9046790979 3.3228118941 -10.9400121476 SOLV 43 0.0000000000 273 47 SWM4 OH2 -12.2841694179 1.1622420269 -9.2775724588 SOLV 44 0.0000000000 274 47 SWM4 DOH2 -12.3046670535 1.1845010665 -9.2589569562 SOLV 44 0.0000000000 275 47 SWM4 OM -12.4275282736 1.0177942485 -9.1497101674 SOLV 44 0.0000000000 276 47 SWM4 H1 -12.1321294863 0.8142824813 -8.3989229041 SOLV 44 0.0000000000 277 47 SWM4 H2 -13.1351294150 0.8059729878 -9.5328530582 SOLV 44 0.0000000000 278 48 SWM4 OH2 -2.8359494085 1.5275620297 -14.0562324267 SOLV 45 0.0000000000 279 48 SWM4 DOH2 -2.8463154513 1.5696654139 -14.0786491644 SOLV 45 0.0000000000 280 48 SWM4 OM -2.7581670760 1.3195067520 -13.9644251005 SOLV 45 0.0000000000 281 48 SWM4 H1 -2.4611080560 0.7831722141 -14.5269729965 SOLV 45 0.0000000000 282 48 SWM4 H2 -2.8315785294 1.2576208845 -13.1379044655 SOLV 45 0.0000000000 283 49 SWM4 OH2 -3.1671393929 1.4532720349 -11.3070124037 SOLV 46 0.0000000000 284 49 SWM4 DOH2 -3.0933786374 1.5369594868 -11.2528679592 SOLV 46 0.0000000000 285 49 SWM4 OM -3.3014545090 1.3283142506 -11.1517362957 SOLV 46 0.0000000000 286 49 SWM4 H1 -4.1021569093 1.5534632369 -11.1283124508 SOLV 46 0.0000000000 287 49 SWM4 H2 -2.8869488859 0.7438735685 -10.7286931800 SOLV 46 0.0000000000 288 50 SWM4 OH2 -0.1785494106 -9.4794979247 0.7395475650 SOLV 47 0.0000000000 289 50 SWM4 DOH2 -0.1545775109 -9.5094270474 0.7099511484 SOLV 47 0.0000000000 290 50 SWM4 OM -0.2537760106 -9.5666400021 0.5285666953 SOLV 47 0.0000000000 291 50 SWM4 H1 -0.5858686382 -8.9989392743 0.0188778031 SOLV 47 0.0000000000 292 50 SWM4 H2 -0.1379802655 -10.3848976030 0.4316286709 SOLV 47 0.0000000000 293 51 SWM4 OH2 -13.0295994877 -3.0955579711 -1.2637824320 SOLV 48 0.0000000000 294 51 SWM4 DOH2 -12.9547619671 -3.0691866640 -1.2777714581 SOLV 48 0.0000000000 295 51 SWM4 OM -13.1607492908 -3.2465342119 -1.1304725560 SOLV 48 0.0000000000 296 51 SWM4 H1 -12.8134695218 -3.4569967107 -0.4042036934 SOLV 48 0.0000000000 297 51 SWM4 H2 -13.8851283510 -3.4701777977 -1.4734316985 SOLV 48 0.0000000000 298 52 SWM4 OH2 -10.4107994377 -14.6255079039 -5.2683624288 SOLV 49 0.0000000000 299 52 SWM4 DOH2 -10.3931559450 -14.6597161112 -5.2690712677 SOLV 49 0.0000000000 300 52 SWM4 OM -10.5921300604 -14.4678123702 -5.2642498970 SOLV 49 0.0000000000 301 52 SWM4 H1 -11.2724286223 -14.7126870444 -5.6760721578 SOLV 49 0.0000000000 302 52 SWM4 H2 -10.4332300236 -13.7694992140 -4.8406023013 SOLV 49 0.0000000000 303 53 SWM4 OH2 -5.7480193848 -14.9034678902 -1.8936624401 SOLV 50 0.0000000000 304 53 SWM4 DOH2 -5.7598153538 -14.9148359886 -1.8688507282 SOLV 50 0.0000000000 305 53 SWM4 OM -5.8531870549 -15.0252974331 -1.7151601115 SOLV 50 0.0000000000 306 53 SWM4 H1 -5.3277087577 -15.3187597510 -1.1406009101 SOLV 50 0.0000000000 307 53 SWM4 H2 -6.6810589621 -15.0821374224 -1.7764620091 SOLV 50 0.0000000000 308 54 SWM4 OH2 -2.4215294094 -11.1479479022 -1.0402124303 SOLV 51 0.0000000000 309 54 SWM4 DOH2 -2.4273513989 -11.0731998154 -1.0670362080 SOLV 51 0.0000000000 310 54 SWM4 OM -2.5588702686 -10.9866196005 -0.9267387310 SOLV 51 0.0000000000 311 54 SWM4 H1 -2.9355812495 -11.2737269469 -0.2426100895 SOLV 51 0.0000000000 312 54 SWM4 H2 -2.5770604273 -10.2356392210 -1.2845922063 SOLV 51 0.0000000000 313 55 SWM4 OH2 -1.6590394134 -6.2869480035 -15.2789124527 SOLV 52 0.0000000000 314 55 SWM4 DOH2 -1.5653292728 -6.2874644614 -15.2923606668 SOLV 52 0.0000000000 315 55 SWM4 OM -1.4762230913 -6.2508273022 -15.4306990385 SOLV 52 0.0000000000 316 55 SWM4 H1 -1.6169586396 -6.5095572579 -16.2089120592 SOLV 52 0.0000000000 317 55 SWM4 H2 -0.8098282741 -5.8882382420 -15.0889243309 SOLV 52 0.0000000000 318 56 SWM4 OH2 -6.0862894362 -12.4111280723 -14.6085824937 SOLV 53 0.0000000000 319 56 SWM4 DOH2 -6.0818349712 -12.3809111411 -14.6191557816 SOLV 53 0.0000000000 320 56 SWM4 OM -6.1909618800 -12.5859480752 -14.4811177893 SOLV 53 0.0000000000 321 56 SWM4 H1 -6.3398090789 -12.3919679092 -13.6857735350 SOLV 53 0.0000000000 322 56 SWM4 H2 -6.3430792612 -13.2825888034 -14.9099639829 SOLV 53 0.0000000000 323 57 SWM4 OH2 -10.3197894249 -9.6600579879 -4.1733424326 SOLV 54 0.0000000000 324 57 SWM4 DOH2 -10.3562752622 -9.6210428395 -4.1533355831 SOLV 54 0.0000000000 325 57 SWM4 OM -10.4438001348 -9.4782851407 -4.0766694850 SOLV 54 0.0000000000 326 57 SWM4 H1 -10.9615799611 -9.7003282001 -3.4643339737 SOLV 54 0.0000000000 327 57 SWM4 H2 -10.2825897828 -8.7335892894 -4.4110401638 SOLV 54 0.0000000000 328 58 SWM4 OH2 -4.7873293734 -9.0230179497 -10.4442624514 SOLV 55 0.0000000000 329 58 SWM4 DOH2 -4.6807939104 -9.0741829253 -10.4269740899 SOLV 55 0.0000000000 330 58 SWM4 OM -4.7234065506 -8.8845947226 -10.6300540451 SOLV 55 0.0000000000 331 58 SWM4 H1 -5.1962991111 -8.2081578444 -10.7357826553 SOLV 55 0.0000000000 332 58 SWM4 H2 -4.0667093306 -9.1630079322 -11.0585524486 SOLV 55 0.0000000000 333 59 SWM4 OH2 -3.7825594174 -9.5769779813 -7.6302924452 SOLV 56 0.0000000000 334 59 SWM4 DOH2 -3.7965959811 -9.6351554186 -7.4855655587 SOLV 56 0.0000000000 335 59 SWM4 OM -3.7854907502 -9.6237033426 -7.8660334360 SOLV 56 0.0000000000 336 59 SWM4 H1 -3.9781094274 -8.9712987436 -8.3452323421 SOLV 56 0.0000000000 337 59 SWM4 H2 -3.6013008539 -10.4104576569 -8.0646611164 SOLV 56 0.0000000000 338 60 SWM4 OH2 -12.5697393910 -9.3397079783 -2.3061424266 SOLV 57 0.0000000000 339 60 SWM4 DOH2 -12.6082287419 -9.3314008203 -2.3447430126 SOLV 57 0.0000000000 340 60 SWM4 OM -12.6782349591 -9.4251583543 -2.1094380301 SOLV 57 0.0000000000 341 60 SWM4 H1 -12.6078005029 -8.9395479903 -1.4374338299 SOLV 57 0.0000000000 342 60 SWM4 H2 -13.0606297033 -10.1564661780 -2.2158531139 SOLV 57 0.0000000000 343 61 SWM4 OH2 -15.9616594010 -12.2235280298 -8.4556724920 SOLV 58 0.0000000000 344 61 SWM4 DOH2 -15.9672246673 -12.2174250955 -8.4916289456 SOLV 58 0.0000000000 345 61 SWM4 OM -15.7400928086 -12.3166342726 -8.4579328070 SOLV 58 0.0000000000 346 61 SWM4 H1 -15.3308890375 -12.2523175306 -7.7362829050 SOLV 58 0.0000000000 347 61 SWM4 H2 -15.5122298320 -12.6486582614 -9.1860822376 SOLV 58 0.0000000000 348 62 SWM4 OH2 -14.6874494470 -11.4773279922 -13.0316324394 SOLV 59 0.0000000000 349 62 SWM4 DOH2 -14.7394351832 -11.4671816845 -12.9310713248 SOLV 59 0.0000000000 350 62 SWM4 OM -14.7373314950 -11.2473358708 -13.0804289689 SOLV 59 0.0000000000 351 62 SWM4 H1 -14.2132802348 -10.8863376558 -13.6165408586 SOLV 59 0.0000000000 352 62 SWM4 H2 -15.4048090534 -10.9470374371 -12.6846213124 SOLV 59 0.0000000000 353 63 SWM4 OH2 -4.5186393961 -7.9388480045 -2.9590524533 SOLV 60 0.0000000000 354 63 SWM4 DOH2 -4.6284453847 -7.7437125516 -3.0012152191 SOLV 60 0.0000000000 355 63 SWM4 OM -4.5425536575 -8.1779722971 -2.9554033303 SOLV 60 0.0000000000 356 63 SWM4 H1 -4.1951588786 -8.5698757852 -3.6020030335 SOLV 60 0.0000000000 357 63 SWM4 H2 -4.9587093185 -8.4736272321 -2.2983112308 SOLV 60 0.0000000000 358 64 SWM4 OH2 -7.7413494210 -12.0112980036 -8.1749323993 SOLV 61 0.0000000000 359 64 SWM4 DOH2 -7.7584033612 -12.0954787605 -8.1165468310 SOLV 61 0.0000000000 360 64 SWM4 OM -7.8245436220 -12.0120711954 -7.9494468054 SOLV 61 0.0000000000 361 64 SWM4 H1 -8.6522380458 -11.9546175784 -7.8863310057 SOLV 61 0.0000000000 362 64 SWM4 H2 -7.2360616979 -12.0717482189 -7.3642125670 SOLV 61 0.0000000000 363 65 SWM4 OH2 -3.3361594232 -12.7766679626 -4.9107524430 SOLV 62 0.0000000000 364 65 SWM4 DOH2 -3.2524854891 -12.7699809510 -4.8817612365 SOLV 62 0.0000000000 365 65 SWM4 OM -3.5745748957 -12.7815374128 -4.9407526415 SOLV 62 0.0000000000 366 65 SWM4 H1 -4.0129981177 -12.6453576831 -4.2467830687 SOLV 62 0.0000000000 367 65 SWM4 H2 -3.8216683677 -12.9317181905 -5.7209819821 SOLV 62 0.0000000000 368 66 SWM4 OH2 -0.0486494111 2.8948720309 1.3660075596 SOLV 63 0.0000000000 369 66 SWM4 DOH2 -0.0147003280 2.9843928797 1.3625076287 SOLV 63 0.0000000000 370 66 SWM4 OM 0.1267741034 3.0524032259 1.3193579134 SOLV 63 0.0000000000 371 66 SWM4 H1 0.1512201587 3.3190604690 0.5315351064 SOLV 63 0.0000000000 372 66 SWM4 H2 0.6067201370 3.2386926144 1.9730497108 SOLV 63 0.0000000000 373 67 SWM4 OH2 -12.4506694419 -4.6309979607 0.9740575600 SOLV 64 0.0000000000 374 67 SWM4 DOH2 -12.4505968751 -4.6520431677 0.9914419597 SOLV 64 0.0000000000 375 67 SWM4 OM -12.4604921305 -4.5368232753 1.1949654975 SOLV 64 0.0000000000 376 67 SWM4 H1 -11.7184298593 -4.3764086224 1.5355071010 SOLV 64 0.0000000000 377 67 SWM4 H2 -13.2307974329 -4.4264587938 1.4895976664 SOLV 64 0.0000000000 378 68 SWM4 OH2 -6.4213793877 -9.2239980176 -6.2879724560 SOLV 65 0.0000000000 379 68 SWM4 DOH2 -6.4058548817 -9.1301980391 -6.2304474403 SOLV 65 0.0000000000 380 68 SWM4 OM -6.3359113495 -9.4430928910 -6.2383915342 SOLV 65 0.0000000000 381 68 SWM4 H1 -5.8570386302 -9.7703374300 -6.8350107891 SOLV 65 0.0000000000 382 68 SWM4 H2 -6.5690391265 -9.7458077051 -5.4992132339 SOLV 65 0.0000000000 383 69 SWM4 OH2 -11.4194093681 -13.0873879652 -9.8694923761 SOLV 66 0.0000000000 384 69 SWM4 DOH2 -11.4201594635 -13.0833733343 -9.7796791194 SOLV 66 0.0000000000 385 69 SWM4 OM -11.3241633235 -13.2721395025 -9.9901603865 SOLV 66 0.0000000000 386 69 SWM4 H1 -11.7364596820 -13.9898578510 -9.9049522255 SOLV 66 0.0000000000 387 69 SWM4 H2 -10.6380000717 -13.0856484115 -10.4223319214 SOLV 66 0.0000000000 388 70 SWM4 OH2 -7.7947894450 -10.8353880122 -3.8739324548 SOLV 67 0.0000000000 389 70 SWM4 DOH2 -7.7947637470 -10.8387449330 -3.8281396272 SOLV 67 0.0000000000 390 70 SWM4 OM -7.8586640669 -10.6856956441 -3.6970767321 SOLV 67 0.0000000000 391 70 SWM4 H1 -8.6302592830 -10.3814389658 -3.7636913971 SOLV 67 0.0000000000 392 70 SWM4 H2 -7.2707303247 -10.5595366460 -3.1219422385 SOLV 67 0.0000000000 393 71 SWM4 OH2 -7.2505294421 -4.6226179608 -12.1892924787 SOLV 68 0.0000000000 394 71 SWM4 DOH2 -7.1967305418 -4.6051035874 -12.2065609011 SOLV 68 0.0000000000 395 71 SWM4 OM -7.4308601124 -4.7166970413 -12.0612469433 SOLV 68 0.0000000000 396 71 SWM4 H1 -7.9954276808 -5.1300875268 -12.5115017885 SOLV 68 0.0000000000 397 71 SWM4 H2 -7.3848087366 -4.5738180198 -11.2428152609 SOLV 68 0.0000000000 398 72 SWM4 OH2 -0.1006394122 -5.4897979746 -3.4025324247 SOLV 69 0.0000000000 399 72 SWM4 DOH2 -0.0738401353 -5.4636103938 -3.4172300683 SOLV 69 0.0000000000 400 72 SWM4 OM -0.1392890605 -5.3729101063 -3.6089522100 SOLV 69 0.0000000000 401 72 SWM4 H1 0.5412385653 -5.0331678583 -3.9463131383 SOLV 69 0.0000000000 402 72 SWM4 H2 -0.9309482887 -5.3765584109 -3.8651210397 SOLV 69 0.0000000000 403 73 SWM4 OH2 -3.3528494196 -11.8086279605 -13.9900323887 SOLV 70 0.0000000000 404 73 SWM4 DOH2 -3.3122876600 -11.8335597203 -14.0234564519 SOLV 70 0.0000000000 405 73 SWM4 OM -3.4844034108 -11.6100264796 -13.9581474844 SOLV 70 0.0000000000 406 73 SWM4 H1 -4.2914288973 -11.6970682280 -14.1411512263 SOLV 70 0.0000000000 407 73 SWM4 H2 -3.0556396554 -10.9519392521 -13.6834635251 SOLV 70 0.0000000000 408 74 SWM4 OH2 -5.7313194133 -4.4382879803 -0.9523824408 SOLV 71 0.0000000000 409 74 SWM4 DOH2 -5.7456474806 -4.3898971009 -0.9337524864 SOLV 71 0.0000000000 410 74 SWM4 OM -5.8431846047 -4.3251466478 -0.7722410914 SOLV 71 0.0000000000 411 74 SWM4 H1 -6.0767104126 -4.8200455583 -0.1454220087 SOLV 71 0.0000000000 412 74 SWM4 H2 -5.9313096308 -3.5049273018 -0.8810922292 SOLV 71 0.0000000000 413 75 SWM4 OH2 -2.6344994186 -9.9413579241 -12.3292924453 SOLV 72 0.0000000000 414 75 SWM4 DOH2 -2.6641375987 -9.9275198131 -12.3740187464 SOLV 72 0.0000000000 415 75 SWM4 OM -2.4400009306 -9.8073981305 -12.3739103943 SOLV 72 0.0000000000 416 75 SWM4 H1 -1.7426006321 -10.0788577051 -12.0101733872 SOLV 72 0.0000000000 417 75 SWM4 H2 -2.5781393157 -9.1507495573 -12.8659423484 SOLV 72 0.0000000000 418 76 SWM4 OH2 -12.1256993735 -5.3276179520 -6.4195024646 SOLV 73 0.0000000000 419 76 SWM4 DOH2 -12.2133727452 -5.3353555792 -6.3943952410 SOLV 73 0.0000000000 420 76 SWM4 OM -11.9570181205 -5.4970525611 -6.4440830740 SOLV 73 0.0000000000 421 76 SWM4 H1 -11.3809807180 -5.3300473281 -7.0208504564 SOLV 73 0.0000000000 422 76 SWM4 H2 -12.0480418356 -6.1512376531 -5.9379929732 SOLV 73 0.0000000000 423 77 SWM4 OH2 -5.1251193901 -3.1641879671 -13.1638324463 SOLV 74 0.0000000000 424 77 SWM4 DOH2 -5.1585325453 -3.2204771285 -13.2342506121 SOLV 74 0.0000000000 425 77 SWM4 OM -5.3298569143 -3.1216305643 -13.0453540847 SOLV 74 0.0000000000 426 77 SWM4 H1 -5.4202781484 -2.3373985472 -12.7823526776 SOLV 74 0.0000000000 427 77 SWM4 H2 -5.8281189133 -3.7834966916 -12.9676939241 SOLV 74 0.0000000000 428 78 SWM4 OH2 -8.1012394586 -7.3499379829 1.1083175614 SOLV 75 0.0000000000 429 78 SWM4 DOH2 -8.1095580160 -7.3151986005 1.2137031628 SOLV 75 0.0000000000 430 78 SWM4 OM -7.9708686814 -7.4290449326 0.9225454953 SOLV 75 0.0000000000 431 78 SWM4 H1 -8.3971595714 -7.5156388876 0.2132299877 SOLV 75 0.0000000000 432 78 SWM4 H2 -7.1697215017 -7.5699088009 1.0977083503 SOLV 75 0.0000000000 433 79 SWM4 OH2 2.2503705765 -9.7319479957 -12.6346224143 SOLV 76 0.0000000000 434 79 SWM4 DOH2 2.3245626440 -9.8155003640 -12.6009528351 SOLV 76 0.0000000000 435 79 SWM4 OM 2.1572459249 -9.6264523682 -12.8294664181 SOLV 76 0.0000000000 436 79 SWM4 H1 1.6960001781 -10.1281470178 -13.3068717121 SOLV 76 0.0000000000 437 79 SWM4 H2 2.3507321306 -8.8214280426 -12.9122922387 SOLV 76 0.0000000000 438 80 SWM4 OH2 0.5455405871 -0.9459079724 -12.1694124235 SOLV 77 0.0000000000 439 80 SWM4 DOH2 0.5836666341 -0.8883013802 -12.2733966581 SOLV 77 0.0000000000 440 80 SWM4 OM 0.5259440181 -1.1528033167 -12.2901434642 SOLV 77 0.0000000000 441 80 SWM4 H1 0.1726512032 -1.7715263461 -11.8603529924 SOLV 77 0.0000000000 442 80 SWM4 H2 0.8228908805 -1.1289669527 -13.0670724416 SOLV 77 0.0000000000 443 81 SWM4 OH2 -2.2940694132 -6.1379579699 -5.1482224392 SOLV 78 0.0000000000 444 81 SWM4 DOH2 -2.2136604567 -6.1285065658 -5.1262522642 SOLV 78 0.0000000000 445 81 SWM4 OM -2.3919493102 -6.3448820480 -5.2214865666 SOLV 78 0.0000000000 446 81 SWM4 H1 -3.2223778267 -6.3697662114 -5.1752924591 SOLV 78 0.0000000000 447 81 SWM4 H2 -1.8429590843 -6.9149755116 -5.4783399877 SOLV 78 0.0000000000 448 82 SWM4 OH2 -9.7507593413 -1.8097979788 -9.0153524551 SOLV 79 0.0000000000 449 82 SWM4 DOH2 -9.6857389891 -1.8781995624 -8.9360635711 SOLV 79 0.0000000000 450 82 SWM4 OM -9.8231509036 -1.6050186225 -9.1182630084 SOLV 79 0.0000000000 451 82 SWM4 H1 -9.2235397160 -1.0363583083 -9.2154715965 SOLV 79 0.0000000000 452 82 SWM4 H2 -10.6309083013 -1.5848785524 -9.3169523571 SOLV 79 0.0000000000 453 83 SWM4 OH2 -13.9959894475 -6.9473879728 -14.4281123867 SOLV 80 0.0000000000 454 83 SWM4 DOH2 -13.9929212311 -7.0049929030 -14.3669960419 SOLV 80 0.0000000000 455 83 SWM4 OM -14.0463961283 -6.7540285593 -14.2945573980 SOLV 80 0.0000000000 456 83 SWM4 H1 -13.3800006328 -6.3206683672 -14.0486320609 SOLV 80 0.0000000000 457 83 SWM4 H2 -14.8577303544 -6.6314084001 -14.1564616457 SOLV 80 0.0000000000 458 84 SWM4 OH2 -8.3235293579 -4.1468079912 -9.4389224682 SOLV 81 0.0000000000 459 84 SWM4 DOH2 -8.2682742300 -4.1252218585 -9.4988383307 SOLV 81 0.0000000000 460 84 SWM4 OM -8.5248737065 -4.0511093612 -9.3491004662 SOLV 81 0.0000000000 461 84 SWM4 H1 -8.5645288520 -3.2213681725 -9.3973925942 SOLV 81 0.0000000000 462 84 SWM4 H2 -9.0641691105 -4.6056758423 -9.0425318053 SOLV 81 0.0000000000 463 85 SWM4 OH2 -7.8088694118 0.0025520253 -3.1238124429 SOLV 82 0.0000000000 464 85 SWM4 DOH2 -7.8196011303 -0.0325680136 -3.0839630561 SOLV 82 0.0000000000 465 85 SWM4 OM -7.6254973919 0.1179752739 -3.0198035067 SOLV 82 0.0000000000 466 85 SWM4 H1 -7.4464008428 0.8571114281 -3.3573712700 SOLV 82 0.0000000000 467 85 SWM4 H2 -7.2773505359 -0.2892881377 -2.3831817631 SOLV 82 0.0000000000 468 86 SWM4 OH2 -9.6404493731 0.8749520285 -9.8937025109 SOLV 83 0.0000000000 469 86 SWM4 DOH2 -9.6712446442 0.9233002470 -9.9155575576 SOLV 83 0.0000000000 470 86 SWM4 OM -9.7631366611 1.0649869524 -9.8124602920 SOLV 83 0.0000000000 471 86 SWM4 H1 -10.5903988840 0.9806924846 -9.8423720643 SOLV 83 0.0000000000 472 86 SWM4 H2 -9.2886385105 1.6956918213 -9.5489519457 SOLV 83 0.0000000000 473 87 SWM4 OH2 -4.2647894166 -3.8983779854 -3.4232524441 SOLV 84 0.0000000000 474 87 SWM4 DOH2 -4.2262655300 -3.8618917797 -3.4572196261 SOLV 84 0.0000000000 475 87 SWM4 OM -4.2330560429 -4.0966538302 -3.2911715800 SOLV 84 0.0000000000 476 87 SWM4 H1 -4.6906598611 -4.1262079328 -2.5968520698 SOLV 84 0.0000000000 477 87 SWM4 H2 -3.6842105395 -4.6371960656 -3.6057230074 SOLV 84 0.0000000000 478 88 SWM4 OH2 -2.0618994235 -2.9693279666 -14.3493525074 SOLV 85 0.0000000000 479 88 SWM4 DOH2 -1.9903816512 -2.8644836859 -14.3506435624 SOLV 85 0.0000000000 480 88 SWM4 OM -2.1840110078 -3.0664565633 -14.1665396453 SOLV 85 0.0000000000 481 88 SWM4 H1 -1.7085894616 -3.3493449384 -13.5450037029 SOLV 85 0.0000000000 482 88 SWM4 H2 -3.0105479702 -3.0628478861 -14.2624223835 SOLV 85 0.0000000000 483 89 SWM4 OH2 2.4415405876 1.5099220327 -14.1483323980 SOLV 86 0.0000000000 484 89 SWM4 DOH2 2.4146805540 1.5731475807 -14.1976070992 SOLV 86 0.0000000000 485 89 SWM4 OM 2.4517140755 1.7467523057 -14.1086639574 SOLV 86 0.0000000000 486 89 SWM4 H1 3.1853279641 2.0959703469 -14.2881732877 SOLV 86 0.0000000000 487 89 SWM4 H2 1.7473522116 2.0785008434 -13.8150946890 SOLV 86 0.0000000000 488 90 SWM4 OH2 -13.4837793853 -12.1136580455 -1.5465124420 SOLV 87 0.0000000000 489 90 SWM4 DOH2 -13.4722371102 -12.1074879330 -1.5838598545 SOLV 87 0.0000000000 490 90 SWM4 OM -13.6871483366 -12.2196713538 -1.4746242170 SOLV 87 0.0000000000 491 90 SWM4 H1 -14.3765493044 -11.7751183264 -1.6141126945 SOLV 87 0.0000000000 492 90 SWM4 H2 -13.5825000968 -12.9690483608 -1.1284336780 SOLV 87 0.0000000000 493 91 SWM4 OH2 -1.1959694140 -4.2971279292 -12.1225625081 SOLV 88 0.0000000000 494 91 SWM4 DOH2 -1.2263370781 -4.2049532629 -12.1838741509 SOLV 88 0.0000000000 495 91 SWM4 OM -1.0626308790 -4.4220179371 -11.9663924237 SOLV 88 0.0000000000 496 91 SWM4 H1 -1.4732100062 -5.0251989906 -11.5664537697 SOLV 88 0.0000000000 497 91 SWM4 H2 -0.2686692958 -4.1779275105 -11.9173028306 SOLV 88 0.0000000000 498 92 SWM4 OH2 -13.8325794408 -0.3092179739 -3.1115724309 SOLV 89 0.0000000000 499 92 SWM4 DOH2 -13.8566013972 -0.2902216320 -3.1187429010 SOLV 89 0.0000000000 500 92 SWM4 OM -13.7375341331 -0.4440303654 -2.9367648318 SOLV 89 0.0000000000 501 92 SWM4 H1 -13.6155489603 -1.2409772285 -3.1426014887 SOLV 89 0.0000000000 502 92 SWM4 H2 -13.5862296588 -0.0347180858 -2.2282924518 SOLV 89 0.0000000000 503 93 SWM4 OH2 -7.9711194011 -1.8577179711 -15.9023524887 SOLV 90 0.0000000000 504 93 SWM4 DOH2 -7.9932178014 -1.8676622458 -15.9204131574 SOLV 90 0.0000000000 505 93 SWM4 OM -7.9772504384 -2.0907303748 -15.8437578644 SOLV 90 0.0000000000 506 93 SWM4 H1 -7.7321404574 -2.6059071529 -16.4494627971 SOLV 90 0.0000000000 507 93 SWM4 H2 -8.2399894555 -2.2455470919 -15.0695730565 SOLV 90 0.0000000000 508 94 SWM4 OH2 -9.0340593749 -2.2873379697 -13.4460924570 SOLV 91 0.0000000000 509 94 SWM4 DOH2 -8.9866671350 -2.2417270479 -13.4973141898 SOLV 91 0.0000000000 510 94 SWM4 OM -9.0045291107 -2.2080114752 -13.2211458694 SOLV 91 0.0000000000 511 94 SWM4 H1 -8.8872594652 -2.8073576136 -12.6560023712 SOLV 91 0.0000000000 512 94 SWM4 H2 -9.0368906426 -1.3805787621 -13.1395030691 SOLV 91 0.0000000000 513 95 SWM4 OH2 -12.5809494310 -5.0350079609 -12.9355524491 SOLV 92 0.0000000000 514 95 SWM4 DOH2 -12.5955460296 -5.1298740214 -12.8671277547 SOLV 92 0.0000000000 515 95 SWM4 OM -12.6144406942 -4.8062613419 -12.8698334882 SOLV 92 0.0000000000 516 95 SWM4 H1 -13.2670177458 -4.6827607017 -12.3685830271 SOLV 92 0.0000000000 517 95 SWM4 H2 -12.0581608921 -4.2720495985 -13.1821231450 SOLV 92 0.0000000000 518 96 SWM4 OH2 -4.7494394095 -12.3726279346 -2.6566524405 SOLV 93 0.0000000000 519 96 SWM4 DOH2 -4.7018827871 -12.4072678193 -2.6920200778 SOLV 93 0.0000000000 520 96 SWM4 OM -4.6842271413 -12.5347983914 -2.4916863224 SOLV 93 0.0000000000 521 96 SWM4 H1 -4.0506509146 -12.2987583887 -2.0066826835 SOLV 93 0.0000000000 522 96 SWM4 H2 -5.1302987369 -13.2371264399 -2.5023632393 SOLV 93 0.0000000000 523 97 SWM4 OH2 -3.9649494179 -12.7204579262 -11.5594223759 SOLV 94 0.0000000000 524 97 SWM4 DOH2 -4.0232738753 -12.7248317255 -11.5048992042 SOLV 94 0.0000000000 525 97 SWM4 OM -3.8053246622 -12.5428715839 -11.5867843157 SOLV 94 0.0000000000 526 97 SWM4 H1 -3.7451189474 -12.2489184890 -12.3628809717 SOLV 94 0.0000000000 527 97 SWM4 H2 -3.4065499273 -12.3261975665 -10.8893626604 SOLV 94 0.0000000000 528 98 SWM4 OH2 -6.2963393981 -0.5899779729 -12.6966724747 SOLV 95 0.0000000000 529 98 SWM4 DOH2 -6.3180252855 -0.6715476545 -12.6754881418 SOLV 95 0.0000000000 530 98 SWM4 OM -6.3551575987 -0.3905407128 -12.8172164765 SOLV 95 0.0000000000 531 98 SWM4 H1 -7.1127270809 -0.0930082912 -12.6442430182 SOLV 95 0.0000000000 532 98 SWM4 H2 -5.7667083724 -0.1146277096 -13.3367926462 SOLV 95 0.0000000000 533 99 SWM4 OH2 -5.8812894204 -13.9112779776 -9.7864724553 SOLV 96 0.0000000000 534 99 SWM4 DOH2 -5.9721625578 -14.0166299062 -9.8798124814 SOLV 96 0.0000000000 535 99 SWM4 OM -5.8172856776 -13.6820364660 -9.7530428255 SOLV 96 0.0000000000 536 99 SWM4 H1 -6.2279392834 -13.2942187166 -9.1420422063 SOLV 96 0.0000000000 537 99 SWM4 H2 -5.2226002096 -13.4107089545 -10.2679221684 SOLV 96 0.0000000000 538 100 SWM4 OH2 -8.9580293929 0.4537420244 -12.7149824126 SOLV 97 0.0000000000 539 100 SWM4 DOH2 -8.9187794200 0.5005232079 -12.7804614126 SOLV 97 0.0000000000 540 100 SWM4 OM -8.9654853163 0.6806693971 -12.6361531811 SOLV 97 0.0000000000 541 100 SWM4 H1 -8.7971597379 1.2534900885 -13.2157218737 SOLV 97 0.0000000000 542 100 SWM4 H2 -9.1552490302 0.7603409695 -11.8299237309 SOLV 97 0.0000000000 543 101 SWM4 OH2 -10.2235894255 -12.8483379215 -13.0992224913 SOLV 98 0.0000000000 544 101 SWM4 DOH2 -10.3620064519 -12.9102892950 -13.0441253864 SOLV 98 0.0000000000 545 101 SWM4 OM -10.0581622444 -12.7205556553 -12.9806002772 SOLV 98 0.0000000000 546 101 SWM4 H1 -10.3071103735 -11.9600289679 -12.7525827335 SOLV 98 0.0000000000 547 101 SWM4 H2 -9.3335600300 -13.1136685211 -12.8675426772 SOLV 98 0.0000000000 548 102 SWM4 OH2 -1.4226394143 -8.3491779933 -6.6092224354 SOLV 99 0.0000000000 549 102 SWM4 DOH2 -1.3788400369 -8.3684408773 -6.4970148898 SOLV 99 0.0000000000 550 102 SWM4 OM -1.4949326119 -8.5759547013 -6.5758807099 SOLV 99 0.0000000000 551 102 SWM4 H1 -2.2202007409 -8.7641587453 -6.9377204013 SOLV 99 0.0000000000 552 102 SWM4 H2 -0.9775314233 -9.0398070474 -6.1181723951 SOLV 99 0.0000000000 553 103 SWM4 OH2 -11.9650594406 -2.4211179800 -14.0387724249 SOLV 100 0.0000000000 554 103 SWM4 DOH2 -11.9991449815 -2.4185308627 -14.0291753567 SOLV 100 0.0000000000 555 103 SWM4 OM -11.7493938119 -2.3664697175 -14.1296989342 SOLV 100 0.0000000000 556 103 SWM4 H1 -11.3729093993 -1.7216392563 -13.7625335822 SOLV 100 0.0000000000 557 103 SWM4 H2 -11.5057599249 -2.8541661216 -14.7583116640 SOLV 100 0.0000000000 558 104 SWM4 OH2 -13.6491393809 -9.7568178995 -14.9228323791 SOLV 101 0.0000000000 559 104 SWM4 DOH2 -13.7249401684 -9.8128371025 -14.8399623350 SOLV 101 0.0000000000 560 104 SWM4 OM -13.8403911455 -9.6124594953 -14.9415158921 SOLV 101 0.0000000000 561 104 SWM4 H1 -13.6938800599 -8.8175080014 -14.7441314887 SOLV 101 0.0000000000 562 104 SWM4 H2 -14.5368193688 -9.9923283740 -15.1926211814 SOLV 101 0.0000000000 563 105 SWM4 OH2 -0.3361794130 0.9070720270 -4.9868724188 SOLV 102 0.0000000000 564 105 SWM4 DOH2 -0.3816115396 0.9111142603 -4.9773022344 SOLV 102 0.0000000000 565 105 SWM4 OM -0.1767909396 1.0609838346 -5.0799968563 SOLV 102 0.0000000000 566 105 SWM4 H1 -0.4917498103 1.5855111718 -5.6439432472 SOLV 102 0.0000000000 567 105 SWM4 H2 0.5964608185 0.9790021129 -4.7838131876 SOLV 102 0.0000000000 568 106 SWM4 OH2 -12.8409393832 -14.9751579425 -6.2497324328 SOLV 103 0.0000000000 569 106 SWM4 DOH2 -12.7877133351 -14.9147404322 -6.1842649685 SOLV 103 0.0000000000 570 106 SWM4 OM -12.9787105662 -15.1253428805 -6.3771267711 SOLV 103 0.0000000000 571 106 SWM4 H1 -13.0699579390 -14.9159075214 -7.1772306916 SOLV 103 0.0000000000 572 106 SWM4 H2 -13.2835987360 -15.7666075113 -5.9433217971 SOLV 103 0.0000000000 573 107 SWM4 OH2 -14.6222394170 1.5779220232 1.2406475616 SOLV 104 0.0000000000 574 107 SWM4 DOH2 -14.6206873598 1.6500306963 1.3010912136 SOLV 104 0.0000000000 575 107 SWM4 OM -14.6101341293 1.3682980198 1.3575959006 SOLV 104 0.0000000000 576 107 SWM4 H1 -14.0820206841 1.3613237860 2.0005668754 SOLV 104 0.0000000000 577 107 SWM4 H2 -15.1034406910 0.7725219672 1.0508965829 SOLV 104 0.0000000000 578 108 SWM4 OH2 -10.0248994445 0.4973620260 2.8610675686 SOLV 105 0.0000000000 579 108 SWM4 DOH2 -10.0579338942 0.4232748746 2.7904943744 SOLV 105 0.0000000000 580 108 SWM4 OM -9.8718153182 0.3568717533 2.7402642189 SOLV 105 0.0000000000 581 108 SWM4 H1 -9.2571790203 0.0384412186 3.2019863031 SOLV 105 0.0000000000 582 108 SWM4 H2 -10.0462800039 0.2713420766 1.9311891827 SOLV 105 0.0000000000 583 109 SWM4 OH2 -5.9329393669 0.0054220291 -15.7637524216 SOLV 106 0.0000000000 584 109 SWM4 DOH2 -5.9405973653 0.1551282713 -15.7300111521 SOLV 106 0.0000000000 585 109 SWM4 OM -5.9087496516 -0.2329932759 -15.7453493822 SOLV 106 0.0000000000 586 109 SWM4 H1 -6.5768388825 -0.6257152723 -15.4423815768 SOLV 106 0.0000000000 587 109 SWM4 H2 -5.1711079458 -0.5257766625 -15.9954035545 SOLV 106 0.0000000000 588 110 SWM4 OH2 -14.7152894400 -4.6116679891 2.1950775534 SOLV 107 0.0000000000 589 110 SWM4 DOH2 -14.5886411777 -4.5021565542 2.1587171808 SOLV 107 0.0000000000 590 110 SWM4 OM -14.8441457619 -4.7379624597 2.0362965899 SOLV 107 0.0000000000 591 110 SWM4 H1 -14.5712386141 -5.5135966980 1.9087467124 SOLV 107 0.0000000000 592 110 SWM4 H2 -15.4875488562 -4.3254581054 1.7073093720 SOLV 107 0.0000000000 593 111 SWM4 OH2 -10.3739194082 -4.2680979707 -15.6724624301 SOLV 108 0.0000000000 594 111 SWM4 DOH2 -10.3973750798 -4.1953404479 -15.7458993697 SOLV 108 0.0000000000 595 111 SWM4 OM -10.2267848123 -4.4553179919 -15.7051083419 SOLV 108 0.0000000000 596 111 SWM4 H1 -10.3095100273 -5.0621374459 -15.1418220372 SOLV 108 0.0000000000 597 111 SWM4 H2 -9.7209990036 -4.3868178668 -16.3622622411 SOLV 108 0.0000000000 598 112 SWM4 OH2 -5.0215794214 -3.2209279792 -15.9366624729 SOLV 109 0.0000000000 599 112 SWM4 DOH2 -4.9873065694 -3.2019694933 -16.0079168058 SOLV 109 0.0000000000 600 112 SWM4 OM -5.1190149365 -3.3737734398 -15.7788325535 SOLV 109 0.0000000000 601 112 SWM4 H1 -5.2901691884 -3.0407175028 -15.0357735276 SOLV 109 0.0000000000 602 112 SWM4 H2 -5.2280176213 -4.1463071191 -16.0680822065 SOLV 109 0.0000000000 603 113 SWM4 OH2 -2.3251594245 -4.7261279916 -0.9890524428 SOLV 110 0.0000000000 604 113 SWM4 DOH2 -2.3275471970 -4.7484166837 -1.0277059838 SOLV 110 0.0000000000 605 113 SWM4 OM -2.3275881434 -4.4860727909 -1.0005983700 SOLV 110 0.0000000000 606 113 SWM4 H1 -1.5796788955 -4.1377569629 -1.1086525923 SOLV 110 0.0000000000 607 113 SWM4 H2 -3.0824810164 -4.1441560409 -0.9257422403 SOLV 110 0.0000000000 608 114 SWM4 OH2 -13.8826393792 -7.4113379598 1.6150075570 SOLV 111 0.0000000000 609 114 SWM4 DOH2 -13.8933068166 -7.3586251283 1.6359253091 SOLV 111 0.0000000000 610 114 SWM4 OM -13.8523067755 -7.5842931052 1.7791177095 SOLV 111 0.0000000000 611 114 SWM4 H1 -13.4745187445 -8.2686779280 1.4940666058 SOLV 111 0.0000000000 612 114 SWM4 H2 -14.1428786623 -7.3972076293 2.5360356786 SOLV 111 0.0000000000 613 115 SWM4 OH2 -9.2245394197 -6.2954780021 -13.3666624768 SOLV 112 0.0000000000 614 115 SWM4 DOH2 -9.1977243500 -6.2575274183 -13.3469937454 SOLV 112 0.0000000000 615 115 SWM4 OM -9.2665734541 -6.5318971615 -13.3564271812 SOLV 112 0.0000000000 616 115 SWM4 H1 -9.6843394699 -6.7796469631 -12.6808129081 SOLV 112 0.0000000000 617 115 SWM4 H2 -8.9696706504 -6.9639369735 -14.0026115532 SOLV 112 0.0000000000 618 116 SWM4 OH2 -9.9356093912 -8.4027679821 -1.0107024385 SOLV 113 0.0000000000 619 116 SWM4 DOH2 -9.9259100075 -8.4266704661 -0.9639063776 SOLV 113 0.0000000000 620 116 SWM4 OM -9.9918655245 -8.1984657266 -1.1241111367 SOLV 113 0.0000000000 621 116 SWM4 H1 -10.5539983068 -7.7281085807 -0.7302326317 SOLV 113 0.0000000000 622 116 SWM4 H2 -9.5914895113 -8.0813789435 -1.8440812774 SOLV 113 0.0000000000 623 117 SWM4 OH2 -8.1534993538 -8.0522980182 -15.1043424278 SOLV 114 0.0000000000 624 117 SWM4 DOH2 -8.2291415495 -8.0051419345 -15.1174429416 SOLV 114 0.0000000000 625 117 SWM4 OM -7.9956529278 -8.0619404499 -15.2853318392 SOLV 114 0.0000000000 626 117 SWM4 H1 -8.3339978634 -8.2071786951 -16.0315126817 SOLV 114 0.0000000000 627 117 SWM4 H2 -7.2034479084 -7.9444277483 -15.0595537101 SOLV 114 0.0000000000 628 118 SWM4 OH2 -9.5962393732 -11.0476879624 0.0716075620 SOLV 115 0.0000000000 629 118 SWM4 DOH2 -9.5665224779 -10.9881881694 0.1619810312 SOLV 115 0.0000000000 630 118 SWM4 OM -9.5649944470 -11.0377811061 -0.1664917486 SOLV 115 0.0000000000 631 118 SWM4 H1 -9.4461501198 -11.7765581327 -0.5304233793 SOLV 115 0.0000000000 632 118 SWM4 H2 -9.5939995395 -10.2705188290 -0.4871711201 SOLV 115 0.0000000000 633 119 SWM4 OH2 -9.1836693620 -12.6781080082 -2.4356524274 SOLV 116 0.0000000000 634 119 SWM4 DOH2 -9.2067964765 -12.6721183435 -2.3138940190 SOLV 116 0.0000000000 635 119 SWM4 OM -9.2485450777 -12.6076207030 -2.6560802098 SOLV 116 0.0000000000 636 119 SWM4 H1 -8.6479197188 -12.2264388696 -3.0877225447 SOLV 116 0.0000000000 637 119 SWM4 H2 -10.0357093802 -12.7861286272 -2.8582408401 SOLV 116 0.0000000000 638 120 SWM4 OH2 -7.6018294436 -7.2384879730 -2.1961324549 SOLV 117 0.0000000000 639 120 SWM4 DOH2 -7.6825548093 -7.2466395985 -2.2296823097 SOLV 117 0.0000000000 640 120 SWM4 OM -7.5174633602 -7.0958486924 -2.3702073778 SOLV 117 0.0000000000 641 120 SWM4 H1 -6.8513497287 -7.3947369243 -2.7693507412 SOLV 117 0.0000000000 642 120 SWM4 H2 -7.9409987811 -6.3868286135 -2.4715827979 SOLV 117 0.0000000000 643 121 SWM4 OH2 -1.8694894173 -6.6347879754 0.9096675624 SOLV 118 0.0000000000 644 121 SWM4 DOH2 -1.8793510902 -6.6888115835 1.0094145451 SOLV 118 0.0000000000 645 121 SWM4 OM -1.7339221816 -6.5041784129 0.7602408225 SOLV 118 0.0000000000 646 121 SWM4 H1 -2.1509896697 -5.9253295722 0.3320482752 SOLV 118 0.0000000000 647 121 SWM4 H2 -0.9270597473 -6.7074870283 0.7587884748 SOLV 118 0.0000000000 648 122 SWM4 OH2 -11.1176093651 -9.8493379677 1.9831675751 SOLV 119 0.0000000000 649 122 SWM4 DOH2 -11.1126588997 -9.8845143622 2.0037913395 SOLV 119 0.0000000000 650 122 SWM4 OM -11.1357006196 -10.0221430246 1.8171048746 SOLV 119 0.0000000000 651 122 SWM4 H1 -11.8847085641 -10.3818562467 1.7729294041 SOLV 119 0.0000000000 652 122 SWM4 H2 -10.4387101729 -10.1592966115 1.3838002035 SOLV 119 0.0000000000 653 123 SWM4 OH2 -8.3781194268 -15.2215379891 -2.0042924257 SOLV 120 0.0000000000 654 123 SWM4 DOH2 -8.4139975167 -15.2478596284 -1.9921608380 SOLV 120 0.0000000000 655 123 SWM4 OM -8.5505010031 -15.1038641967 -2.1234694166 SOLV 120 0.0000000000 656 123 SWM4 H1 -8.4761582369 -14.2752189461 -2.1096717096 SOLV 120 0.0000000000 657 123 SWM4 H2 -9.1204998759 -15.5941570928 -2.4799413898 SOLV 120 0.0000000000 658 124 SWM4 OH2 -2.7642594072 -13.1385379609 2.6400875554 SOLV 121 0.0000000000 659 124 SWM4 DOH2 -2.7042250711 -13.1000958426 2.6560056730 SOLV 121 0.0000000000 660 124 SWM4 OM -2.8501016451 -13.2787516993 2.8154070191 SOLV 121 0.0000000000 661 124 SWM4 H1 -2.8610799142 -14.0908086288 2.6342777695 SOLV 121 0.0000000000 662 124 SWM4 H2 -3.0859486594 -12.8698562062 3.5006390799 SOLV 121 0.0000000000 663 125 SWM4 OH2 -12.9373293953 -11.9289579395 1.6876375581 SOLV 122 0.0000000000 664 125 SWM4 DOH2 -12.9766209551 -11.8749936872 1.6569733255 SOLV 122 0.0000000000 665 125 SWM4 OM -12.9167175968 -12.1635635562 1.7356071527 SOLV 122 0.0000000000 666 125 SWM4 H1 -12.7255896596 -12.6353477960 1.0773878853 SOLV 122 0.0000000000 667 125 SWM4 H2 -13.0485787501 -12.3663571336 2.5317567022 SOLV 122 0.0000000000 668 126 SWM4 OH2 -8.2563294142 2.6380720169 -14.1029824640 SOLV 123 0.0000000000 669 126 SWM4 DOH2 -8.2239641543 2.6641636281 -14.0936361152 SOLV 123 0.0000000000 670 126 SWM4 OM -8.1191188785 2.8089662249 -14.2016441057 SOLV 123 0.0000000000 671 126 SWM4 H1 -7.3232589155 2.7959424039 -13.9591432867 SOLV 123 0.0000000000 672 126 SWM4 H2 -8.5204490740 3.3133724059 -14.7278331181 SOLV 123 0.0000000000 673 127 SWM4 OH2 -14.6878394132 -2.7255479633 -14.6201723999 SOLV 124 0.0000000000 674 127 SWM4 DOH2 -14.7471138483 -2.6726110733 -14.6137895433 SOLV 124 0.0000000000 675 127 SWM4 OM -14.4988803112 -2.8502894200 -14.7007933197 SOLV 124 0.0000000000 676 127 SWM4 H1 -13.7739199308 -2.6466568519 -14.3467809191 SOLV 124 0.0000000000 677 127 SWM4 H2 -14.6805306950 -3.4125884092 -15.2866129224 SOLV 124 0.0000000000 678 128 SWM4 OH2 -15.1688594792 0.7480020275 -7.7381624601 SOLV 125 0.0000000000 679 128 SWM4 DOH2 -15.1483679839 0.7161497988 -7.7605857171 SOLV 125 0.0000000000 680 128 SWM4 OM -15.1918484126 0.6383138054 -7.5255461378 SOLV 125 0.0000000000 681 128 SWM4 H1 -15.5031796514 -0.1322674379 -7.5661418573 SOLV 125 0.0000000000 682 128 SWM4 H2 -14.9466191950 1.0935020752 -6.8736020069 SOLV 125 0.0000000000 683 129 SWM4 OH2 2.3796206006 1.5576420312 -4.7576824193 SOLV 126 0.0000000000 684 129 SWM4 DOH2 2.3218558347 1.6479456045 -4.7907737982 SOLV 126 0.0000000000 685 129 SWM4 OM 2.5169016599 1.7121423565 -4.6350071847 SOLV 126 0.0000000000 686 129 SWM4 H1 2.3582902573 1.7424815296 -3.8187431402 SOLV 126 0.0000000000 687 129 SWM4 H2 3.0702389358 2.1260396171 -5.0985411449 SOLV 126 0.0000000000 688 130 SWM4 OH2 0.3936405891 -3.0854379689 2.8022575627 SOLV 127 0.0000000000 689 130 SWM4 DOH2 0.5353194224 -3.1252064362 2.7861968114 SOLV 127 0.0000000000 690 130 SWM4 OM 0.2932768703 -2.9514350364 2.9746988933 SOLV 127 0.0000000000 691 130 SWM4 H1 -0.4722498559 -3.1904663566 3.1964863573 SOLV 127 0.0000000000 692 130 SWM4 H2 0.7702306725 -2.3271088338 3.2487265293 SOLV 127 0.0000000000 693 131 SWM4 OH2 1.6946105856 -4.8290679803 -11.6834924245 SOLV 128 0.0000000000 694 131 SWM4 DOH2 1.7986924739 -4.7929873295 -11.7257976325 SOLV 128 0.0000000000 695 131 SWM4 OM 1.8701163537 -4.8944786239 -11.5328775445 SOLV 128 0.0000000000 696 131 SWM4 H1 2.5447491923 -4.4079784514 -11.5563335732 SOLV 128 0.0000000000 697 131 SWM4 H2 1.7001212917 -5.5690561490 -11.0763535201 SOLV 128 0.0000000000 698 132 SWM4 OH2 2.0891705779 -6.7753279614 -9.8599224181 SOLV 129 0.0000000000 699 132 SWM4 DOH2 2.1492528448 -6.7216947752 -9.8636785678 SOLV 129 0.0000000000 700 132 SWM4 OM 2.0593861444 -6.8315846357 -9.6281601959 SOLV 129 0.0000000000 701 132 SWM4 H1 1.3626314215 -7.2550664905 -9.4621628015 SOLV 129 0.0000000000 702 132 SWM4 H2 2.6705009196 -6.5698591337 -9.1277651162 SOLV 129 0.0000000000 703 133 SWM4 OH2 1.8482905887 -3.9905779545 -4.9121624495 SOLV 130 0.0000000000 704 133 SWM4 DOH2 1.8467185445 -3.9839380338 -4.9124633677 SOLV 130 0.0000000000 705 133 SWM4 OM 2.0422160714 -3.8746636198 -4.9941529143 SOLV 130 0.0000000000 706 133 SWM4 H1 2.6817083177 -4.3685759533 -5.1928020122 SOLV 130 0.0000000000 707 133 SWM4 H2 1.9603216947 -3.0474602147 -5.0312528237 SOLV 130 0.0000000000 708 134 SWM4 OH2 2.3574805917 -6.8744779712 -13.4687924662 SOLV 131 0.0000000000 709 134 SWM4 DOH2 2.4079381796 -6.8564910923 -13.4663954463 SOLV 131 0.0000000000 710 134 SWM4 OM 2.2436478044 -6.6629651575 -13.4771653426 SOLV 131 0.0000000000 711 134 SWM4 H1 1.8355907183 -6.5180678785 -14.1877021634 SOLV 131 0.0000000000 712 134 SWM4 H2 2.3244015165 -6.1996995847 -12.7907034236 SOLV 131 0.0000000000 713 135 SWM4 OH2 0.7063805885 -9.6349179342 -14.9180824576 SOLV 132 0.0000000000 714 135 SWM4 DOH2 0.8146906314 -9.6024293911 -14.9285368315 SOLV 132 0.0000000000 715 135 SWM4 OM 0.6974378913 -9.6654120794 -15.1563172095 SOLV 132 0.0000000000 716 135 SWM4 H1 0.8028212992 -8.9682187448 -15.5981116827 SOLV 132 0.0000000000 717 135 SWM4 H2 0.5663412928 -10.4502865312 -15.3995328086 SOLV 132 0.0000000000 718 136 SWM4 OH2 0.7321405868 -6.2843479757 0.3417775607 SOLV 133 0.0000000000 719 136 SWM4 DOH2 0.6500600858 -6.2401106147 0.3604396539 SOLV 133 0.0000000000 720 136 SWM4 OM 0.9673384942 -6.2767052288 0.3906571799 SOLV 133 0.0000000000 721 136 SWM4 H1 1.3148711997 -7.0191158724 0.5334987298 SOLV 133 0.0000000000 722 136 SWM4 H2 1.2960709090 -5.5123192595 0.3883599386 SOLV 133 0.0000000000 723 137 SWM4 OH2 2.2288505928 -8.3817679711 1.0263175664 SOLV 134 0.0000000000 724 137 SWM4 DOH2 2.1847050411 -8.2547028521 1.0898612431 SOLV 134 0.0000000000 725 137 SWM4 OM 2.1757343522 -8.6109447590 0.9771002247 SOLV 134 0.0000000000 726 137 SWM4 H1 1.3655228069 -8.7605560256 0.8607887976 SOLV 134 0.0000000000 727 137 SWM4 H2 2.8332207726 -9.1202870283 0.9518966915 SOLV 134 0.0000000000 728 138 SWM4 OH2 -0.0462394118 -12.2269379408 -15.8005324775 SOLV 135 0.0000000000 729 138 SWM4 DOH2 0.0312107426 -12.1976690810 -15.8984571170 SOLV 135 0.0000000000 730 138 SWM4 OM -0.0926500277 -12.3895162987 -15.6297107041 SOLV 135 0.0000000000 731 138 SWM4 H1 0.5643419174 -12.5982566813 -15.1637134933 SOLV 135 0.0000000000 732 138 SWM4 H2 -0.8830894112 -12.6482483571 -15.6045327251 SOLV 135 0.0000000000 733 139 SWM4 OH2 -0.4136694107 -10.6720979801 -10.8345424209 SOLV 136 0.0000000000 734 139 SWM4 DOH2 -0.4032235204 -10.6479128232 -10.9346258378 SOLV 136 0.0000000000 735 139 SWM4 OM -0.2005782802 -10.7690788615 -10.8888798787 SOLV 136 0.0000000000 736 139 SWM4 H1 -0.1339607687 -11.5790569711 -10.7103716230 SOLV 136 0.0000000000 737 139 SWM4 H2 0.3454992064 -10.2379471295 -11.2236230538 SOLV 136 0.0000000000 738 140 SWM4 OH2 0.1981605873 -10.0903579169 -5.3986524677 SOLV 137 0.0000000000 739 140 SWM4 DOH2 0.1612293735 -10.1516509828 -5.4209066040 SOLV 137 0.0000000000 740 140 SWM4 OM 0.3412372111 -10.0261163631 -5.2165322015 SOLV 137 0.0000000000 741 140 SWM4 H1 1.1309585747 -9.8783675764 -5.4330520767 SOLV 137 0.0000000000 742 140 SWM4 H2 -0.0370900519 -9.9891479992 -4.4763543159 SOLV 137 0.0000000000 743 141 SWM4 OH2 0.2273505872 -9.3538279089 -2.6227124281 SOLV 138 0.0000000000 744 141 SWM4 DOH2 0.2331568271 -9.3980886007 -2.5702595500 SOLV 138 0.0000000000 745 141 SWM4 OM 0.1452142457 -9.1302049211 -2.5909008303 SOLV 138 0.0000000000 746 141 SWM4 H1 -0.6155195583 -9.0857879914 -2.2567330323 SOLV 138 0.0000000000 747 141 SWM4 H2 0.6697816073 -8.5316382675 -2.8336004008 SOLV 138 0.0000000000 748 142 SWM4 OH2 -15.4914294428 -10.9059580449 0.8542075601 SOLV 139 0.0000000000 749 142 SWM4 DOH2 -15.5248691955 -10.8370700482 0.7859370371 SOLV 139 0.0000000000 750 142 SWM4 OM -15.3950381003 -11.0848584313 0.9825390963 SOLV 139 0.0000000000 751 142 SWM4 H1 -14.5719406397 -11.0281271679 1.0905166447 SOLV 139 0.0000000000 752 142 SWM4 H2 -15.9409791896 -11.6559875320 1.2435565805 SOLV 139 0.0000000000 753 143 SWM4 OH2 2.5105105822 -15.3738079558 2.7307875557 SOLV 140 0.0000000000 754 143 SWM4 DOH2 2.4781076762 -15.3441377312 2.7991625397 SOLV 140 0.0000000000 755 143 SWM4 OM 2.6123810722 -15.3361161111 2.5163874624 SOLV 140 0.0000000000 756 143 SWM4 H1 2.8602106067 -16.0274573622 2.1252577416 SOLV 140 0.0000000000 757 143 SWM4 H2 2.6574613992 -14.5363988298 2.2910497338 SOLV 140 0.0000000000 758 144 SWM4 OH2 0.1998105903 -13.4091679107 -10.7863424130 SOLV 141 0.0000000000 759 144 SWM4 DOH2 0.2879088104 -13.3868929935 -10.8163729395 SOLV 141 0.0000000000 760 144 SWM4 OM 0.1142345734 -13.6211359262 -10.7120992293 SOLV 141 0.0000000000 761 144 SWM4 H1 0.3823098569 -13.8580178418 -9.9608431211 SOLV 141 0.0000000000 762 144 SWM4 H2 -0.3998984128 -13.9937275935 -11.2498830423 SOLV 141 0.0000000000 763 145 SWM4 OH2 -14.2701794041 -12.5937979986 -6.2545024488 SOLV 142 0.0000000000 764 145 SWM4 DOH2 -14.3453511010 -12.6475520593 -6.2044602296 SOLV 142 0.0000000000 765 145 SWM4 OM -14.0832259541 -12.6092286686 -6.1042493925 SOLV 142 0.0000000000 766 145 SWM4 H1 -13.8250207888 -13.3855481153 -5.9525310398 SOLV 142 0.0000000000 767 145 SWM4 H2 -13.8038803712 -11.8772774906 -5.8239417143 SOLV 142 0.0000000000 768 146 SWM4 OH2 -15.9661493576 -9.5944979755 -5.1854824676 SOLV 143 0.0000000000 769 146 SWM4 DOH2 -15.8976795612 -9.5936575062 -5.1262088924 SOLV 143 0.0000000000 770 146 SWM4 OM -15.7909677106 -9.4674520101 -5.2900593471 SOLV 143 0.0000000000 771 146 SWM4 H1 -15.4741703271 -9.8154475649 -5.9762817402 SOLV 143 0.0000000000 772 146 SWM4 H2 -15.6040586582 -8.7541563033 -4.9045302932 SOLV 143 0.0000000000 773 147 SWM4 OH2 2.0664306009 -13.3413579176 -14.2583124801 SOLV 144 0.0000000000 774 147 SWM4 DOH2 1.9558557232 -13.3324135763 -14.2273753734 SOLV 144 0.0000000000 775 147 SWM4 OM 2.2908059622 -13.3520176183 -14.3437976558 SOLV 144 0.0000000000 776 147 SWM4 H1 2.4786891398 -14.0627878934 -14.7335129733 SOLV 144 0.0000000000 777 147 SWM4 H2 2.7480794052 -12.6718970276 -14.1998822890 SOLV 144 0.0000000000 778 148 SWM4 OH2 -15.6524993888 -13.3365879680 -11.1312424806 SOLV 145 0.0000000000 779 148 SWM4 DOH2 -15.6456123926 -13.2906298561 -11.1094941923 SOLV 145 0.0000000000 780 148 SWM4 OM -15.7491438007 -13.1944965237 -11.2992767833 SOLV 145 0.0000000000 781 148 SWM4 H1 -16.5776587827 -13.1279274131 -11.2606921759 SOLV 145 0.0000000000 782 148 SWM4 H2 -15.1985110476 -12.8525094127 -11.8210114991 SOLV 145 0.0000000000 783 149 SWM4 OH2 -0.8817794155 1.6475820292 -9.1855024909 SOLV 146 0.0000000000 784 149 SWM4 DOH2 -0.9685647443 1.5309082867 -9.1485840723 SOLV 146 0.0000000000 785 149 SWM4 OM -0.6432958072 1.6764070046 -9.1777323923 SOLV 146 0.0000000000 786 149 SWM4 H1 -0.2294917855 1.2997917157 -9.7935918220 SOLV 146 0.0000000000 787 149 SWM4 H2 -0.3713997301 2.1359011938 -8.5395322493 SOLV 146 0.0000000000 788 150 SWM4 OH2 -13.4970294526 -1.4232779668 1.3575875625 SOLV 147 0.0000000000 789 150 SWM4 DOH2 -13.4770923404 -1.3774558007 1.3954606732 SOLV 147 0.0000000000 790 150 SWM4 OM -13.7171122123 -1.4025365611 1.4519220716 SOLV 147 0.0000000000 791 150 SWM4 H1 -14.3177792486 -1.2486277782 0.8970573499 SOLV 147 0.0000000000 792 150 SWM4 H2 -13.7492490075 -1.4968074296 2.2780263975 SOLV 147 0.0000000000 793 151 SWM4 OH2 -10.5427394149 -0.4491579715 -2.3840124587 SOLV 148 0.0000000000 794 151 SWM4 DOH2 -10.5571746626 -0.4790551708 -2.3359856591 SOLV 148 0.0000000000 795 151 SWM4 OM -10.4444093081 -0.2655268697 -2.5039143998 SOLV 148 0.0000000000 796 151 SWM4 H1 -10.9676290548 0.3606907561 -2.6665517836 SOLV 148 0.0000000000 797 151 SWM4 H2 -9.6384603666 -0.3637489498 -2.6860319665 SOLV 148 0.0000000000 798 152 SWM4 OH2 -13.1410693793 2.8072320240 -2.3364824418 SOLV 149 0.0000000000 799 152 SWM4 DOH2 -13.1327994255 2.8077084893 -2.2085754983 SOLV 149 0.0000000000 800 152 SWM4 OM -13.3638181825 2.8461160728 -2.2550163430 SOLV 149 0.0000000000 801 152 SWM4 H1 -13.8614301007 3.2473313198 -2.7877116558 SOLV 149 0.0000000000 802 152 SWM4 H2 -13.5066692817 2.5567030422 -1.4880841222 SOLV 149 0.0000000000 803 153 SWM4 OH2 -10.6738094186 2.4076220310 -3.3067624314 SOLV 150 0.0000000000 804 153 SWM4 DOH2 -10.7037443483 2.3414326349 -3.2426804656 SOLV 150 0.0000000000 805 153 SWM4 OM -10.8624897683 2.5345018120 -3.3846528477 SOLV 150 0.0000000000 806 153 SWM4 H1 -11.5385876600 2.4794713698 -2.9027525124 SOLV 150 0.0000000000 807 153 SWM4 H2 -10.7289086399 2.9543528227 -4.0905135490 SOLV 150 0.0000000000 808 154 SWM4 OH2 -5.9632494560 2.2955120991 -4.1311625107 SOLV 151 0.0000000000 809 154 SWM4 DOH2 -5.9325157171 2.3805328418 -4.0766949321 SOLV 151 0.0000000000 810 154 SWM4 OM -6.0235118011 2.5277221853 -4.1165851082 SOLV 151 0.0000000000 811 154 SWM4 H1 -6.4198501334 2.8244818557 -4.7853219063 SOLV 151 0.0000000000 812 154 SWM4 H2 -5.8004501710 2.8986509181 -3.4059337318 SOLV 151 0.0000000000 813 155 SWM4 OH2 -3.6356194197 1.1734720292 -3.1861324489 SOLV 152 0.0000000000 814 155 SWM4 DOH2 -3.6646038025 1.2541251707 -3.0891553754 SOLV 152 0.0000000000 815 155 SWM4 OM -3.7332064400 1.3823272460 -3.2541173121 SOLV 152 0.0000000000 816 155 SWM4 H1 -4.5402484325 1.3384928410 -3.4519214961 SOLV 152 0.0000000000 817 155 SWM4 H2 -3.2067611484 2.0266931097 -3.2517932068 SOLV 152 0.0000000000 818 156 SWM4 OH2 -1.0314294193 2.7433820181 -2.8913524207 SOLV 153 0.0000000000 819 156 SWM4 DOH2 -0.9389981631 2.6951097871 -2.9845300141 SOLV 153 0.0000000000 820 156 SWM4 OM -1.0324595532 2.8470887698 -3.1081692949 SOLV 153 0.0000000000 821 156 SWM4 H1 -1.2132319919 3.6592723263 -3.1018631100 SOLV 153 0.0000000000 822 156 SWM4 H2 -0.8546496557 2.3330939815 -3.7378892169 SOLV 153 0.0000000000 823 157 SWM4 OH2 -13.7262593991 1.4304820256 -5.4263024454 SOLV 154 0.0000000000 824 157 SWM4 DOH2 -13.8236743520 1.5404573859 -5.5874685899 SOLV 154 0.0000000000 825 157 SWM4 OM -13.5649606321 1.2778798720 -5.3343189811 SOLV 154 0.0000000000 826 157 SWM4 H1 -13.7446613809 1.0049924532 -4.5690701661 SOLV 154 0.0000000000 827 157 SWM4 H2 -12.9214702439 1.1119833435 -5.8350830836 SOLV 154 0.0000000000 828 158 SWM4 OH2 -11.5849494130 0.1403520286 -6.7713124031 SOLV 155 0.0000000000 829 158 SWM4 DOH2 -11.6290920271 0.3047421115 -6.8303344147 SOLV 155 0.0000000000 830 158 SWM4 OM -11.4607976352 -0.0188602396 -6.6409151532 SOLV 155 0.0000000000 831 158 SWM4 H1 -11.8038797054 -0.7759086952 -6.6017142835 SOLV 155 0.0000000000 832 158 SWM4 H2 -10.7607320972 0.2803915996 -6.3051742441 SOLV 155 0.0000000000 833 159 SWM4 OH2 -9.0476994622 0.6102820265 -5.9225124177 SOLV 156 0.0000000000 834 159 SWM4 DOH2 -9.0247304856 0.6203320030 -5.8326861247 SOLV 156 0.0000000000 835 159 SWM4 OM -8.9908663382 0.4210977118 -5.7856001429 SOLV 156 0.0000000000 836 159 SWM4 H1 -8.8351314778 -0.2778163082 -6.2094230177 SOLV 156 0.0000000000 837 159 SWM4 H2 -8.9831902213 0.5760514098 -4.9681145848 SOLV 156 0.0000000000 838 160 SWM4 OH2 -5.5393294049 -13.7256579149 -6.7781824085 SOLV 157 0.0000000000 839 160 SWM4 DOH2 -5.4121787068 -13.7674862085 -6.7809258594 SOLV 157 0.0000000000 840 160 SWM4 OM -5.5619743308 -13.9540627606 -6.8494860196 SOLV 157 0.0000000000 841 160 SWM4 H1 -6.2136497063 -14.3550985092 -6.5226028485 SOLV 157 0.0000000000 842 160 SWM4 H2 -4.9754111527 -14.2097683564 -7.3813908699 SOLV 157 0.0000000000 843 161 SWM4 OH2 -0.3966094129 -15.6182580070 -6.6654724273 SOLV 158 0.0000000000 844 161 SWM4 DOH2 -0.4596214290 -15.6260856331 -6.6090165802 SOLV 158 0.0000000000 845 161 SWM4 OM -0.4511777950 -15.4405103877 -6.8177675326 SOLV 158 0.0000000000 846 161 SWM4 H1 0.2071499897 -15.0707187034 -7.1673723233 SOLV 158 0.0000000000 847 161 SWM4 H2 -1.2664079252 -15.2992181718 -6.9060624194 SOLV 158 0.0000000000 848 162 SWM4 OH2 1.3304305902 -14.4793879907 -8.3323824237 SOLV 159 0.0000000000 849 162 SWM4 DOH2 1.2656478239 -14.5293446969 -8.2894016298 SOLV 159 0.0000000000 850 162 SWM4 OM 1.5343318050 -14.4049769088 -8.4355956884 SOLV 159 0.0000000000 851 162 SWM4 H1 1.9421794043 -14.9938183813 -8.8590221697 SOLV 159 0.0000000000 852 162 SWM4 H2 1.7127674668 -13.6021791820 -8.3089414245 SOLV 159 0.0000000000 853 163 SWM4 OH2 -13.2125793401 -15.0916279442 -8.9561924269 SOLV 160 0.0000000000 854 163 SWM4 DOH2 -13.2089084769 -15.0579592370 -8.9515515115 SOLV 160 0.0000000000 855 163 SWM4 OM -13.2631727840 -15.3031617903 -9.0584640196 SOLV 160 0.0000000000 856 163 SWM4 H1 -13.9895987688 -15.3261379616 -9.4636014547 SOLV 160 0.0000000000 857 163 SWM4 H2 -12.6822196090 -15.8884175891 -8.9473921013 SOLV 160 0.0000000000 858 164 SWM4 OH2 -14.3762393913 -15.2938180255 -13.1525824414 SOLV 161 0.0000000000 859 164 SWM4 DOH2 -14.4193002987 -15.3152477648 -13.1290995170 SOLV 161 0.0000000000 860 164 SWM4 OM -14.4161733770 -15.0580454896 -13.1767142466 SOLV 161 0.0000000000 861 164 SWM4 H1 -13.9371698306 -14.6827683868 -13.7442323084 SOLV 161 0.0000000000 862 164 SWM4 H2 -15.0099986351 -14.7554077029 -12.6785821654 SOLV 161 0.0000000000 863 165 SWM4 OH2 -8.6333194520 -15.1649179929 -9.1428824237 SOLV 162 0.0000000000 864 165 SWM4 DOH2 -8.6052075353 -15.2112826760 -9.1054456720 SOLV 162 0.0000000000 865 165 SWM4 OM -8.4818567627 -15.1293896473 -8.9596817263 SOLV 162 0.0000000000 866 165 SWM4 H1 -7.7589804965 -14.7764891464 -9.1724522522 SOLV 162 0.0000000000 867 165 SWM4 H2 -8.7692398681 -15.3801373807 -8.2201623898 SOLV 162 0.0000000000 868 166 SWM4 OH2 -3.0764794012 -15.1349379689 -7.4937124209 SOLV 163 0.0000000000 869 166 SWM4 DOH2 -3.1046427944 -15.0836138331 -7.5274603458 SOLV 163 0.0000000000 870 166 SWM4 OM -3.1172811647 -15.3016045393 -7.6620073220 SOLV 163 0.0000000000 871 166 SWM4 H1 -3.0003197853 -15.0397787733 -8.4431109930 SOLV 163 0.0000000000 872 166 SWM4 H2 -3.3515601385 -16.0426473661 -7.3648021833 SOLV 163 0.0000000000 873 167 SWM4 OH2 -1.7232194161 -15.1091580155 -11.8012124697 SOLV 164 0.0000000000 874 167 SWM4 DOH2 -1.6201948447 -15.1217376377 -11.8478540898 SOLV 164 0.0000000000 875 167 SWM4 OM -1.9586412989 -15.1547776556 -11.8173693415 SOLV 164 0.0000000000 876 167 SWM4 H1 -2.4261082956 -14.4942377416 -12.0110720934 SOLV 164 0.0000000000 877 167 SWM4 H2 -2.1680785163 -15.9464870837 -11.6701223334 SOLV 164 0.0000000000 878 168 SWM4 OH2 -14.4752893458 0.6544020285 -12.2550723964 SOLV 165 0.0000000000 879 168 SWM4 DOH2 -14.4538437417 0.7171695167 -12.2714695331 SOLV 165 0.0000000000 880 168 SWM4 OM -14.6150320153 0.8338052431 -12.3328684290 SOLV 165 0.0000000000 881 168 SWM4 H1 -15.1602985512 0.6162904993 -12.9225625059 SOLV 165 0.0000000000 882 168 SWM4 H2 -14.4715695028 1.5671609130 -11.9668623891 SOLV 165 0.0000000000 883 169 SWM4 OH2 -12.5153293994 -13.3776680149 -14.7101724850 SOLV 166 0.0000000000 884 169 SWM4 DOH2 -12.5781766002 -13.4479929626 -14.7371675632 SOLV 166 0.0000000000 885 169 SWM4 OM -12.2866312525 -13.4461399264 -14.6823442719 SOLV 166 0.0000000000 886 169 SWM4 H1 -12.0239901543 -14.0074286304 -15.2376223548 SOLV 166 0.0000000000 887 169 SWM4 H2 -11.8916999294 -13.0817280129 -14.0470524890 SOLV 166 0.0000000000 888 170 SWM4 OH2 -7.4893194143 -13.0845179110 -12.2531224567 SOLV 167 0.0000000000 889 170 SWM4 DOH2 -7.4850033218 -13.1211050386 -12.3071854431 SOLV 167 0.0000000000 890 170 SWM4 OM -7.4637309823 -13.0461429989 -12.0172447577 SOLV 167 0.0000000000 891 170 SWM4 H1 -7.3111892276 -13.7311981994 -11.5702626051 SOLV 167 0.0000000000 892 170 SWM4 H2 -7.5426987129 -12.2507489120 -11.7860129775 SOLV 167 0.0000000000 893 171 SWM4 OH2 -5.6109394132 1.8638920337 -13.8574524520 SOLV 168 0.0000000000 894 171 SWM4 DOH2 -5.6347917203 1.8859867907 -13.7948745524 SOLV 168 0.0000000000 895 171 SWM4 OM -5.4839129950 1.8490297444 -14.0609446297 SOLV 168 0.0000000000 896 171 SWM4 H1 -4.7449200365 2.2306326840 -14.0356316716 SOLV 168 0.0000000000 897 171 SWM4 H2 -5.8576586016 1.4246925709 -14.6713717411 SOLV 168 0.0000000000 898 172 SWM4 OH2 1.0980205842 1.4269220313 -11.1783424066 SOLV 169 0.0000000000 899 172 SWM4 DOH2 1.0767315066 1.3998955880 -11.1164245075 SOLV 169 0.0000000000 900 172 SWM4 OM 1.0501714067 1.4290184752 -11.4138668932 SOLV 169 0.0000000000 901 172 SWM4 H1 0.9037316246 0.6791327137 -11.7433828288 SOLV 169 0.0000000000 902 172 SWM4 H2 1.0590312785 2.1849323373 -11.7615514695 SOLV 169 0.0000000000 903 173 SWM4 OH2 -13.2547794594 -14.5774379758 0.5614275596 SOLV 170 0.0000000000 904 173 SWM4 DOH2 -13.3338234697 -14.5633746732 0.5926637623 SOLV 170 0.0000000000 905 173 SWM4 OM -13.1426490271 -14.7285501095 0.7109521261 SOLV 170 0.0000000000 906 173 SWM4 H1 -13.6209585846 -15.3431774005 1.0038964509 SOLV 170 0.0000000000 907 173 SWM4 H2 -12.3419301943 -14.5484165710 0.8479367904 SOLV 170 0.0000000000 908 174 SWM4 OH2 -11.2816993820 -15.2269979774 2.0971375650 SOLV 171 0.0000000000 909 174 SWM4 DOH2 -11.3496464608 -15.1806486207 2.1813522538 SOLV 171 0.0000000000 910 174 SWM4 OM -11.1767480270 -15.4354730218 2.1544875949 SOLV 171 0.0000000000 911 174 SWM4 H1 -10.3833404011 -15.5009780110 1.9124770986 SOLV 171 0.0000000000 912 174 SWM4 H2 -11.6683887666 -15.9693961957 2.5613963875 SOLV 171 0.0000000000 913 175 SWM4 OH2 -12.6571694578 1.5744820232 -15.2298624266 SOLV 172 0.0000000000 914 175 SWM4 DOH2 -12.6389304760 1.6509553338 -15.2655539522 SOLV 172 0.0000000000 915 175 SWM4 OM -12.5538480766 1.5211951170 -15.0195034722 SOLV 172 0.0000000000 916 175 SWM4 H1 -12.9247085739 1.8607728048 -14.3565523975 SOLV 172 0.0000000000 917 175 SWM4 H2 -11.8859092486 1.0284025288 -15.0776122235 SOLV 172 0.0000000000 918 176 SWM4 OH2 14.7216805327 -5.9353979583 -8.9974424289 SOLV 173 0.0000000000 919 176 SWM4 DOH2 14.7460865480 -5.9679805865 -9.0116565150 SOLV 173 0.0000000000 920 176 SWM4 OM 14.6090467372 -5.7982879529 -9.1595538578 SOLV 173 0.0000000000 921 176 SWM4 H1 14.8107908040 -4.9915791076 -9.1297329618 SOLV 173 0.0000000000 922 176 SWM4 H2 14.0834408630 -6.2107577741 -9.6555014731 SOLV 173 0.0000000000 923 177 SWM4 OH2 13.6548105846 -6.6803279648 -5.5786224463 SOLV 174 0.0000000000 924 177 SWM4 DOH2 13.6540366267 -6.7112733200 -5.5869197024 SOLV 174 0.0000000000 925 177 SWM4 OM 13.5808464344 -6.9086058225 -5.5921949714 SOLV 174 0.0000000000 926 177 SWM4 H1 13.6165596454 -7.3266983636 -4.8736625747 SOLV 174 0.0000000000 927 177 SWM4 H2 13.3324614264 -7.1468888360 -6.3497531476 SOLV 174 0.0000000000 928 178 SWM4 OH2 6.0233105967 -7.0661179569 -3.9856324239 SOLV 175 0.0000000000 929 178 SWM4 DOH2 5.9618739543 -7.0146227685 -3.9840718066 SOLV 175 0.0000000000 930 178 SWM4 OM 6.1759106048 -7.0664891000 -3.7999478598 SOLV 175 0.0000000000 931 178 SWM4 H1 6.0645207936 -7.6917871205 -3.2623925072 SOLV 175 0.0000000000 932 178 SWM4 H2 6.7260814121 -6.4422579648 -3.8035921466 SOLV 175 0.0000000000 933 179 SWM4 OH2 6.9466205911 -2.6162279618 -5.4507224542 SOLV 176 0.0000000000 934 179 SWM4 DOH2 6.8734397507 -2.5113266527 -5.4302603641 SOLV 176 0.0000000000 935 179 SWM4 OM 7.0638699661 -2.8152825289 -5.5170213640 SOLV 176 0.0000000000 936 179 SWM4 H1 6.5771401394 -3.4181756780 -5.8202925702 SOLV 176 0.0000000000 937 179 SWM4 H2 7.8877307079 -2.7847367104 -5.4043815612 SOLV 176 0.0000000000 938 180 SWM4 OH2 3.5566705943 -8.9559679524 -10.0578424242 SOLV 177 0.0000000000 939 180 SWM4 DOH2 3.6039355031 -8.9137783252 -10.1060184835 SOLV 177 0.0000000000 940 180 SWM4 OM 3.3498065864 -8.9013485864 -10.1673398921 SOLV 177 0.0000000000 941 180 SWM4 H1 3.1090117611 -8.1100990263 -10.0761926143 SOLV 177 0.0000000000 942 180 SWM4 H2 2.9957908094 -9.5355470212 -10.5733331059 SOLV 177 0.0000000000 943 181 SWM4 OH2 4.2672805922 -6.7940079264 -7.9320424071 SOLV 178 0.0000000000 944 181 SWM4 DOH2 4.1711523173 -6.6777060303 -7.9598812679 SOLV 178 0.0000000000 945 181 SWM4 OM 4.4623681186 -6.9335211287 -7.9476191435 SOLV 178 0.0000000000 946 181 SWM4 H1 4.4806289015 -7.5638459637 -7.4047423679 SOLV 178 0.0000000000 947 181 SWM4 H2 5.0050396734 -6.7043357433 -8.5352834174 SOLV 178 0.0000000000 948 182 SWM4 OH2 14.4723806244 1.3628820285 -7.0650724662 SOLV 179 0.0000000000 949 182 SWM4 DOH2 14.4555281131 1.4334482047 -7.0566241897 SOLV 179 0.0000000000 950 182 SWM4 OM 14.5567603372 1.1794171972 -6.9347405695 SOLV 179 0.0000000000 951 182 SWM4 H1 15.0920198222 0.6863518960 -7.3381533178 SOLV 179 0.0000000000 952 182 SWM4 H2 14.2641193571 1.1449627155 -6.1565824473 SOLV 179 0.0000000000 953 183 SWM4 OH2 12.0442506023 -4.2481879762 -5.1725224309 SOLV 180 0.0000000000 954 183 SWM4 DOH2 11.9896655368 -4.1495537975 -5.1009411367 SOLV 180 0.0000000000 955 183 SWM4 OM 12.2545311923 -4.3644853035 -5.1677616743 SOLV 180 0.0000000000 956 183 SWM4 H1 12.3480398478 -4.9340462922 -5.7671114457 SOLV 180 0.0000000000 957 183 SWM4 H2 12.7656492185 -4.1293176507 -4.5547229961 SOLV 180 0.0000000000 958 184 SWM4 OH2 15.1849505896 -9.8539479377 -4.8450424194 SOLV 181 0.0000000000 959 184 SWM4 DOH2 15.0802051961 -9.8027213034 -4.7067184671 SOLV 181 0.0000000000 960 184 SWM4 OM 15.1924352139 -10.0055928497 -5.0313580932 SOLV 181 0.0000000000 961 184 SWM4 H1 15.3275409516 -10.8002465930 -4.8248817116 SOLV 181 0.0000000000 962 184 SWM4 H2 15.0788502134 -9.6469668714 -5.7735524381 SOLV 181 0.0000000000 963 185 SWM4 OH2 8.3397805242 -11.7523079767 -7.5725624263 SOLV 182 0.0000000000 964 185 SWM4 DOH2 8.3244726842 -11.7685306092 -7.4628715289 SOLV 182 0.0000000000 965 185 SWM4 OM 8.2547658411 -11.6892727720 -7.7883510513 SOLV 182 0.0000000000 966 185 SWM4 H1 8.3828914006 -10.8924579387 -7.9909323726 SOLV 182 0.0000000000 967 185 SWM4 H2 7.8821911240 -12.3048379289 -8.2062422394 SOLV 182 0.0000000000 968 186 SWM4 OH2 4.9599306143 -9.3557279773 -6.8104224248 SOLV 183 0.0000000000 969 186 SWM4 DOH2 4.9246600492 -9.3312578356 -6.8573401283 SOLV 183 0.0000000000 970 186 SWM4 OM 5.0989145044 -9.5247285927 -6.9098605164 SOLV 183 0.0000000000 971 186 SWM4 H1 5.6135895333 -9.9055576253 -6.3784147623 SOLV 183 0.0000000000 972 186 SWM4 H2 4.9838606091 -9.6298278719 -7.7272212261 SOLV 183 0.0000000000 973 187 SWM4 OH2 10.1163805287 -7.8055979902 -7.5952724532 SOLV 184 0.0000000000 974 187 SWM4 DOH2 10.1280078800 -7.8520972415 -7.6197371860 SOLV 184 0.0000000000 975 187 SWM4 OM 10.1225300527 -8.0448828823 -7.5735794689 SOLV 184 0.0000000000 976 187 SWM4 H1 10.7324792840 -8.3320575625 -7.0858734731 SOLV 184 0.0000000000 977 187 SWM4 H2 9.5302621554 -8.4457262636 -7.9989115457 SOLV 184 0.0000000000 978 188 SWM4 OH2 7.1499705752 -12.8344679803 -3.4984824483 SOLV 185 0.0000000000 979 188 SWM4 DOH2 7.1347029710 -12.8611958126 -3.5081792290 SOLV 185 0.0000000000 980 188 SWM4 OM 6.9680852173 -12.6792745917 -3.5229446548 SOLV 185 0.0000000000 981 188 SWM4 H1 6.9311406814 -12.3044091230 -4.2648805789 SOLV 185 0.0000000000 982 188 SWM4 H2 6.4820613811 -12.6079184514 -2.8513440649 SOLV 185 0.0000000000 983 189 SWM4 OH2 14.5189505737 -3.3343579849 -9.9545724900 SOLV 186 0.0000000000 984 189 SWM4 DOH2 14.5913321702 -3.3696479929 -9.9179006939 SOLV 186 0.0000000000 985 189 SWM4 OM 14.3918399735 -3.2160280774 -10.1207246933 SOLV 186 0.0000000000 986 189 SWM4 H1 14.2234616826 -3.6571294898 -10.8058819660 SOLV 186 0.0000000000 987 189 SWM4 H2 14.1947320744 -2.4346880108 -9.9133122574 SOLV 186 0.0000000000 988 190 SWM4 OH2 9.7191105167 -5.1588979934 -3.2111124473 SOLV 187 0.0000000000 989 190 SWM4 DOH2 9.7119369127 -5.2524383088 -3.1960429765 SOLV 187 0.0000000000 990 190 SWM4 OM 9.7137491791 -4.9225847562 -3.2546211946 SOLV 187 0.0000000000 991 190 SWM4 H1 8.9790221021 -4.5607484916 -3.1075922889 SOLV 187 0.0000000000 992 190 SWM4 H2 10.4330601593 -4.6049389241 -3.5267529905 SOLV 187 0.0000000000 993 191 SWM4 OH2 6.7437005625 -10.9422880283 -5.5462624350 SOLV 188 0.0000000000 994 191 SWM4 DOH2 6.6732521336 -10.9135945024 -5.6059396627 SOLV 188 0.0000000000 995 191 SWM4 OM 6.9745987238 -10.9094163228 -5.6043246160 SOLV 188 0.0000000000 996 191 SWM4 H1 7.3573298470 -10.3095284996 -5.1730236417 SOLV 188 0.0000000000 997 191 SWM4 H2 7.2557721271 -11.4147883020 -6.2025728181 SOLV 188 0.0000000000 998 192 SWM4 OH2 8.1265406087 -3.1945979720 -2.4239624292 SOLV 189 0.0000000000 999 192 SWM4 DOH2 8.1946237211 -3.3288896510 -2.3492384993 SOLV 189 0.0000000000 1000 192 SWM4 OM 7.9503825966 -3.0313759483 -2.4143384074 SOLV 189 0.0000000000 1001 192 SWM4 H1 8.1213010898 -2.3152480989 -2.8020308357 SOLV 189 0.0000000000 1002 192 SWM4 H2 7.2729535046 -3.2781874599 -1.9989736429 SOLV 189 0.0000000000 1003 193 SWM4 OH2 4.2476305834 -3.5238079728 -11.6420325199 SOLV 190 0.0000000000 1004 193 SWM4 DOH2 4.2588177654 -3.5158786140 -11.7073929846 SOLV 190 0.0000000000 1005 193 SWM4 OM 4.2012050390 -3.3049541976 -11.7298581058 SOLV 190 0.0000000000 1006 193 SWM4 H1 3.9757217571 -3.2947078707 -12.5307399532 SOLV 190 0.0000000000 1007 193 SWM4 H2 4.2932004470 -2.6859270085 -11.1815026343 SOLV 190 0.0000000000 1008 194 SWM4 OH2 13.4429305619 -6.6913979809 -11.5454124635 SOLV 191 0.0000000000 1009 194 SWM4 DOH2 13.4732787951 -6.7823662910 -11.5128176278 SOLV 191 0.0000000000 1010 194 SWM4 OM 13.4387277529 -6.5703426387 -11.7530024330 SOLV 191 0.0000000000 1011 194 SWM4 H1 12.7314802366 -6.1564289876 -11.8973617455 SOLV 191 0.0000000000 1012 194 SWM4 H2 14.1338907689 -6.6361888273 -12.2055222243 SOLV 191 0.0000000000 1013 195 SWM4 OH2 13.4968505194 -8.2339679403 -14.5069124992 SOLV 192 0.0000000000 1014 195 SWM4 DOH2 13.5128033663 -8.2537780891 -14.5753074383 SOLV 192 0.0000000000 1015 195 SWM4 OM 13.7026373624 -8.3581317221 -14.5078701741 SOLV 192 0.0000000000 1016 195 SWM4 H1 14.1978407564 -8.2112783997 -13.8555126582 SOLV 192 0.0000000000 1017 195 SWM4 H2 13.7991398278 -8.8619974929 -15.1629817339 SOLV 192 0.0000000000 1018 196 SWM4 OH2 8.4940705707 -5.8514479656 -8.7113224333 SOLV 193 0.0000000000 1019 196 SWM4 DOH2 8.5038952410 -5.8079491490 -8.7002771032 SOLV 193 0.0000000000 1020 196 SWM4 OM 8.5469757982 -6.0650244427 -8.8080272519 SOLV 193 0.0000000000 1021 196 SWM4 H1 8.1635915041 -6.2221074363 -9.5296218609 SOLV 193 0.0000000000 1022 196 SWM4 H2 9.0824810239 -6.5220474492 -8.3644922668 SOLV 193 0.0000000000 1023 197 SWM4 OH2 9.8608205410 -2.4233879632 -6.0301024196 SOLV 194 0.0000000000 1024 197 SWM4 DOH2 9.8178782835 -2.3947855839 -5.9740818069 SOLV 194 0.0000000000 1025 197 SWM4 OM 9.9909628997 -2.6182699506 -6.0834850907 SOLV 194 0.0000000000 1026 197 SWM4 H1 9.7659506499 -3.0020767668 -6.7866416665 SOLV 194 0.0000000000 1027 197 SWM4 H2 10.5901798964 -2.7948172637 -5.5338222143 SOLV 194 0.0000000000 1028 198 SWM4 OH2 8.8606205520 -7.0828879456 -5.0778224272 SOLV 195 0.0000000000 1029 198 SWM4 DOH2 8.8689987698 -7.1354480251 -5.1142026147 SOLV 195 0.0000000000 1030 198 SWM4 OM 9.0419687396 -6.9272237326 -5.1032622198 SOLV 195 0.0000000000 1031 198 SWM4 H1 9.4258695023 -6.9614681588 -5.8407020753 SOLV 195 0.0000000000 1032 198 SWM4 H2 9.1795092816 -6.4453878048 -4.4389704944 SOLV 195 0.0000000000 1033 199 SWM4 OH2 15.1698405840 -1.5796979674 -4.3437724637 SOLV 196 0.0000000000 1034 199 SWM4 DOH2 15.1832585542 -1.5361828624 -4.3650285208 SOLV 196 0.0000000000 1035 199 SWM4 OM 15.0798935012 -1.6150126153 -4.1237085934 SOLV 196 0.0000000000 1036 199 SWM4 H1 14.9294998040 -0.9173896282 -3.6958532501 SOLV 196 0.0000000000 1037 199 SWM4 H2 14.9716616239 -2.4141759972 -3.9188129352 SOLV 196 0.0000000000 1038 200 SWM4 OH2 9.7406906273 -2.6836179715 -0.3606324395 SOLV 197 0.0000000000 1039 200 SWM4 DOH2 9.7125139272 -2.8037176801 -0.3013441880 SOLV 197 0.0000000000 1040 200 SWM4 OM 9.5435278642 -2.5545533800 -0.4079071399 SOLV 197 0.0000000000 1041 200 SWM4 H1 9.4294408892 -1.9012961673 0.0946890362 SOLV 197 0.0000000000 1042 200 SWM4 H2 9.0907108386 -2.8367095951 -1.0464325844 SOLV 197 0.0000000000 1043 201 SWM4 OH2 6.6606806118 -6.4855079986 -1.1320624464 SOLV 198 0.0000000000 1044 201 SWM4 DOH2 6.6823277658 -6.6038658241 -1.1860013411 SOLV 198 0.0000000000 1045 201 SWM4 OM 6.4923916293 -6.3309679450 -1.0574841967 SOLV 198 0.0000000000 1046 201 SWM4 H1 6.7310019293 -5.8348289510 -0.4335630090 SOLV 198 0.0000000000 1047 201 SWM4 H2 5.7699023191 -6.3827601240 -1.4669711490 SOLV 198 0.0000000000 1048 202 SWM4 OH2 13.4461405785 -0.5829279728 -9.4733924130 SOLV 199 0.0000000000 1049 202 SWM4 DOH2 13.5006744440 -0.5926448597 -9.4425040867 SOLV 199 0.0000000000 1050 202 SWM4 OM 13.4278223537 -0.3708847695 -9.3617331780 SOLV 199 0.0000000000 1051 202 SWM4 H1 13.9199016992 -0.2872986334 -8.6959720549 SOLV 199 0.0000000000 1052 202 SWM4 H2 12.8830716230 0.1552318916 -9.7064322167 SOLV 199 0.0000000000 1053 203 SWM4 OH2 7.4843406081 -6.7820180156 -11.1220425264 SOLV 200 0.0000000000 1054 203 SWM4 DOH2 7.5013434618 -6.8151212650 -11.1493430972 SOLV 200 0.0000000000 1055 203 SWM4 OM 7.2861289021 -6.7597034142 -11.2561313751 SOLV 200 0.0000000000 1056 203 SWM4 H1 7.1924707108 -6.0138469819 -11.6129121911 SOLV 200 0.0000000000 1057 203 SWM4 H2 6.8098603225 -7.4413978118 -11.2849029348 SOLV 200 0.0000000000 1058 204 SWM4 OH2 3.5773505910 -4.4190979760 -2.3070624523 SOLV 201 0.0000000000 1059 204 SWM4 DOH2 3.5418240466 -4.4555753100 -2.2327189681 SOLV 201 0.0000000000 1060 204 SWM4 OM 3.4756561501 -4.6106223401 -2.4107076583 SOLV 201 0.0000000000 1061 204 SWM4 H1 3.0761900854 -4.4471576665 -3.1220938040 SOLV 201 0.0000000000 1062 204 SWM4 H2 3.5827207143 -5.3247754401 -1.9973323501 SOLV 201 0.0000000000 1063 205 SWM4 OH2 3.3276206018 -1.6387179723 -5.4230424474 SOLV 202 0.0000000000 1064 205 SWM4 DOH2 3.3167571352 -1.5702251110 -5.4190803415 SOLV 202 0.0000000000 1065 205 SWM4 OM 3.4986232987 -1.5074482701 -5.3167785455 SOLV 202 0.0000000000 1066 205 SWM4 H1 4.2736804722 -1.7830158833 -5.4420920759 SOLV 202 0.0000000000 1067 205 SWM4 H2 3.2152519451 -0.8544397350 -4.8859237946 SOLV 202 0.0000000000 1068 206 SWM4 OH2 12.5038705792 -1.3988279740 -0.8645324434 SOLV 203 0.0000000000 1069 206 SWM4 DOH2 12.4866307743 -1.4636797585 -0.9382767270 SOLV 203 0.0000000000 1070 206 SWM4 OM 12.3446956240 -1.2969184404 -0.7160620586 SOLV 203 0.0000000000 1071 206 SWM4 H1 12.5913318633 -0.5723664731 -0.3896218009 SOLV 203 0.0000000000 1072 206 SWM4 H2 11.6403823896 -1.7284486574 -0.6156039922 SOLV 203 0.0000000000 1073 207 SWM4 OH2 12.9184505247 2.3735420301 -11.0584724395 SOLV 204 0.0000000000 1074 207 SWM4 DOH2 12.9647581614 2.3960553837 -11.0439385298 SOLV 204 0.0000000000 1075 207 SWM4 OM 12.9097269263 2.5433766219 -11.2283129043 SOLV 204 0.0000000000 1076 207 SWM4 H1 12.8430502300 2.2522630727 -12.0049507928 SOLV 204 0.0000000000 1077 207 SWM4 H2 12.9513201974 3.3228116288 -10.9400130257 SOLV 204 0.0000000000 1078 208 SWM4 OH2 6.5718305940 1.1622420376 -9.2775724689 SOLV 205 0.0000000000 1079 208 SWM4 DOH2 6.4870868185 1.2092912194 -9.2405732311 SOLV 205 0.0000000000 1080 208 SWM4 OM 6.4284717172 1.0177942316 -9.1497101336 SOLV 205 0.0000000000 1081 208 SWM4 H1 6.7238705188 0.8142828795 -8.3989237461 SOLV 205 0.0000000000 1082 208 SWM4 H2 5.7208714109 0.8059733579 -9.5328527925 SOLV 205 0.0000000000 1083 209 SWM4 OH2 15.6888606309 1.4532720273 -11.3070125052 SOLV 206 0.0000000000 1084 209 SWM4 DOH2 15.7172670727 1.5127419413 -11.2599536812 SOLV 206 0.0000000000 1085 209 SWM4 OM 15.5545454142 1.3283140882 -11.1517362766 SOLV 206 0.0000000000 1086 209 SWM4 H1 14.7538417815 1.5534625989 -11.1283123950 SOLV 206 0.0000000000 1087 209 SWM4 H2 15.9690510434 0.7438721839 -10.7286925385 SOLV 206 0.0000000000 1088 210 SWM4 OH2 8.4452005717 -14.6255079318 -5.2683624518 SOLV 207 0.0000000000 1089 210 SWM4 DOH2 8.4351890128 -14.6211924787 -5.3081280511 SOLV 207 0.0000000000 1090 210 SWM4 OM 8.2638701003 -14.4678121054 -5.2642500308 SOLV 207 0.0000000000 1091 210 SWM4 H1 7.5835724541 -14.7126874762 -5.6760735313 SOLV 207 0.0000000000 1092 210 SWM4 H2 8.4227707379 -13.7694980914 -4.8406018896 SOLV 207 0.0000000000 1093 211 SWM4 OH2 13.1079805184 -14.9034680200 -1.8936624350 SOLV 208 0.0000000000 1094 211 SWM4 DOH2 13.1924208302 -14.9037845945 -1.9006651077 SOLV 208 0.0000000000 1095 211 SWM4 OM 13.0028131748 -15.0252972576 -1.7151601462 SOLV 208 0.0000000000 1096 211 SWM4 H1 13.5282915469 -15.3187585067 -1.1406018986 SOLV 208 0.0000000000 1097 211 SWM4 H2 12.1749423630 -15.0821374340 -1.7764627246 SOLV 208 0.0000000000 1098 212 SWM4 OH2 12.7697105610 -12.4111279894 -14.6085823747 SOLV 209 0.0000000000 1099 212 SWM4 DOH2 12.8396488618 -12.3800079934 -14.6034704594 SOLV 209 0.0000000000 1100 212 SWM4 OM 12.6650382140 -12.5859481170 -14.4811177847 SOLV 209 0.0000000000 1101 212 SWM4 H1 12.5161917162 -12.3919674321 -13.6857733764 SOLV 209 0.0000000000 1102 212 SWM4 H2 12.5129208740 -13.2825883385 -14.9099638023 SOLV 209 0.0000000000 1103 213 SWM4 OH2 8.5362106763 -9.6600579188 -4.1733424219 SOLV 210 0.0000000000 1104 213 SWM4 DOH2 8.5554179883 -9.6329577257 -4.1554319560 SOLV 210 0.0000000000 1105 213 SWM4 OM 8.4121999825 -9.4782850444 -4.0766695491 SOLV 210 0.0000000000 1106 213 SWM4 H1 7.8944214829 -9.7003289203 -3.4643346697 SOLV 210 0.0000000000 1107 213 SWM4 H2 8.5734116393 -8.7335897314 -4.4110409414 SOLV 210 0.0000000000 1108 214 SWM4 OH2 8.5331205357 -9.4390478981 -9.2613424392 SOLV 211 0.0000000000 1109 214 SWM4 DOH2 8.5957716460 -9.4750339086 -9.2809503476 SOLV 211 0.0000000000 1110 214 SWM4 OM 8.4424497015 -9.5861774333 -9.4283676285 SOLV 211 0.0000000000 1111 214 SWM4 H1 7.6404129374 -9.7794394465 -9.3199632157 SOLV 211 0.0000000000 1112 214 SWM4 H2 8.9837802591 -9.8159569052 -10.0170197524 SOLV 211 0.0000000000 1113 215 SWM4 OH2 14.0686705711 -9.0230179441 -10.4442624529 SOLV 212 0.0000000000 1114 215 SWM4 DOH2 14.0877700396 -9.1257261700 -10.4782739939 SOLV 212 0.0000000000 1115 215 SWM4 OM 14.1325935841 -8.8845948350 -10.6300541100 SOLV 212 0.0000000000 1116 215 SWM4 H1 13.6597005799 -8.2081581232 -10.7357824440 SOLV 212 0.0000000000 1117 215 SWM4 H2 14.7892912602 -9.1630086316 -11.0585526097 SOLV 212 0.0000000000 1118 216 SWM4 OH2 13.1708305853 -8.8473779695 1.0438075698 SOLV 213 0.0000000000 1119 216 SWM4 DOH2 13.1843927754 -8.8483862568 1.0477259527 SOLV 213 0.0000000000 1120 216 SWM4 OM 13.2249232499 -9.0167292782 1.2055474715 SOLV 213 0.0000000000 1121 216 SWM4 H1 12.6082132894 -9.5522171217 1.3645886504 SOLV 213 0.0000000000 1122 216 SWM4 H2 13.9971697429 -8.9681883857 1.5115681477 SOLV 213 0.0000000000 1123 217 SWM4 OH2 15.0734405722 -9.5769779332 -7.6302924494 SOLV 214 0.0000000000 1124 217 SWM4 DOH2 15.0269453149 -9.6401621124 -7.5486353467 SOLV 214 0.0000000000 1125 217 SWM4 OM 15.0705096216 -9.6237033258 -7.8660334583 SOLV 214 0.0000000000 1126 217 SWM4 H1 14.8778913487 -8.9712987739 -8.3452325754 SOLV 214 0.0000000000 1127 217 SWM4 H2 15.2547005042 -10.4104574018 -8.0646619769 SOLV 214 0.0000000000 1128 218 SWM4 OH2 6.2862605961 -9.3397080544 -2.3061424296 SOLV 215 0.0000000000 1129 218 SWM4 DOH2 6.3280464815 -9.3305266379 -2.2292161017 SOLV 215 0.0000000000 1130 218 SWM4 OM 6.1777650369 -9.4251583335 -2.1094380863 SOLV 215 0.0000000000 1131 218 SWM4 H1 6.2481993590 -8.9395481698 -1.4374342667 SOLV 215 0.0000000000 1132 218 SWM4 H2 5.7953696177 -10.1564669339 -2.2158517692 SOLV 215 0.0000000000 1133 219 SWM4 OH2 9.6520005724 -11.9654779085 -15.5075424207 SOLV 216 0.0000000000 1134 219 SWM4 DOH2 9.6657038188 -11.9078063848 -15.4911865329 SOLV 216 0.0000000000 1135 219 SWM4 OM 9.4163117986 -11.9805252359 -15.4629325700 SOLV 216 0.0000000000 1136 219 SWM4 H1 9.2210705911 -12.4104688423 -14.7778044988 SOLV 216 0.0000000000 1137 219 SWM4 H2 8.9338701399 -11.5938471176 -16.0197930069 SOLV 216 0.0000000000 1138 220 SWM4 OH2 2.8943405997 -12.2235280370 -8.4556724733 SOLV 217 0.0000000000 1139 220 SWM4 DOH2 2.9019263822 -12.2377584914 -8.4752444957 SOLV 217 0.0000000000 1140 220 SWM4 OM 3.1159071828 -12.3166342733 -8.4579328703 SOLV 217 0.0000000000 1141 220 SWM4 H1 3.5251100293 -12.2523172603 -7.7362834466 SOLV 217 0.0000000000 1142 220 SWM4 H2 3.3437705255 -12.6486583696 -9.1860819494 SOLV 217 0.0000000000 1143 221 SWM4 OH2 4.1685505785 -11.4773279659 -13.0316324114 SOLV 218 0.0000000000 1144 221 SWM4 DOH2 4.2162011415 -11.5555171928 -13.1008195993 SOLV 218 0.0000000000 1145 221 SWM4 OM 4.1186686134 -11.2473359395 -13.0804292431 SOLV 218 0.0000000000 1146 221 SWM4 H1 4.6427211276 -10.8863380813 -13.6165409960 SOLV 218 0.0000000000 1147 221 SWM4 H2 3.4511906761 -10.9470385566 -12.6846223298 SOLV 218 0.0000000000 1148 222 SWM4 OH2 14.3373605262 -7.9388479890 -2.9590524262 SOLV 219 0.0000000000 1149 222 SWM4 DOH2 14.3400751083 -7.7797685787 -3.0003222823 SOLV 219 0.0000000000 1150 222 SWM4 OM 14.3134466553 -8.1779723457 -2.9554035887 SOLV 219 0.0000000000 1151 222 SWM4 H1 14.6608405315 -8.5698772106 -3.6020030101 SOLV 219 0.0000000000 1152 222 SWM4 H2 13.8972925794 -8.4736263506 -2.2983126236 SOLV 219 0.0000000000 1153 223 SWM4 OH2 11.1146506393 -12.0112979998 -8.1749324846 SOLV 220 0.0000000000 1154 223 SWM4 DOH2 11.1735715502 -11.9943361539 -8.2179540883 SOLV 220 0.0000000000 1155 223 SWM4 OM 11.0314566147 -12.0120709701 -7.9494465227 SOLV 220 0.0000000000 1156 223 SWM4 H1 10.2037625810 -11.9546165540 -7.8863321827 SOLV 220 0.0000000000 1157 223 SWM4 H2 11.6199409255 -12.0717478718 -7.3642141544 SOLV 220 0.0000000000 1158 224 SWM4 OH2 5.9429905932 -10.3826679704 -9.3481724087 SOLV 221 0.0000000000 1159 224 SWM4 DOH2 5.9743141766 -10.2939312531 -9.3389464029 SOLV 221 0.0000000000 1160 224 SWM4 OM 5.8214180578 -10.5348933375 -9.4889320097 SOLV 221 0.0000000000 1161 224 SWM4 H1 5.0537922213 -10.2831184491 -9.6882121217 SOLV 221 0.0000000000 1162 224 SWM4 H2 6.2394832076 -11.2243666770 -9.6943822779 SOLV 221 0.0000000000 1163 225 SWM4 OH2 9.5961706703 -10.3824079161 -11.6917124118 SOLV 222 0.0000000000 1164 225 SWM4 DOH2 9.5469803613 -10.3800923190 -11.6781473800 SOLV 222 0.0000000000 1165 225 SWM4 OM 9.7431511892 -10.2186387834 -11.7883662824 SOLV 222 0.0000000000 1166 225 SWM4 H1 10.5277209779 -10.2534079968 -11.5134026819 SOLV 222 0.0000000000 1167 225 SWM4 H2 9.3812003062 -9.7129780227 -12.3412418344 SOLV 222 0.0000000000 1168 226 SWM4 OH2 15.5198405820 -12.7766680166 -4.9107524616 SOLV 223 0.0000000000 1169 226 SWM4 DOH2 15.6353497123 -12.7662227406 -4.9172702527 SOLV 223 0.0000000000 1170 226 SWM4 OM 15.2814251326 -12.7815373275 -4.9407528640 SOLV 223 0.0000000000 1171 226 SWM4 H1 14.8430031782 -12.6453580428 -4.2467828094 SOLV 223 0.0000000000 1172 226 SWM4 H2 15.0343327429 -12.9317176334 -5.7209834099 SOLV 223 0.0000000000 1173 227 SWM4 OH2 8.2701905728 -9.1881879632 -14.1251024426 SOLV 224 0.0000000000 1174 227 SWM4 DOH2 8.2015772343 -9.1974377423 -14.1018025466 SOLV 224 0.0000000000 1175 227 SWM4 OM 8.3298799957 -9.2261654555 -14.3547991261 SOLV 224 0.0000000000 1176 227 SWM4 H1 7.7277023302 -9.5678080065 -14.8163423722 SOLV 224 0.0000000000 1177 227 SWM4 H2 9.1036803791 -8.9937179561 -14.5536935875 SOLV 224 0.0000000000 1178 228 SWM4 OH2 6.4053305492 -4.6309979912 0.9740575585 SOLV 225 0.0000000000 1179 228 SWM4 DOH2 6.4711562503 -4.5995447333 1.0325767033 SOLV 225 0.0000000000 1180 228 SWM4 OM 6.3955076337 -4.5368231704 1.1949654686 SOLV 225 0.0000000000 1181 228 SWM4 H1 7.1375686920 -4.3764089886 1.5355068659 SOLV 225 0.0000000000 1182 228 SWM4 H2 5.6252025176 -4.4264577673 1.4895982897 SOLV 225 0.0000000000 1183 229 SWM4 OH2 12.4346205904 -9.2239979538 -6.2879724166 SOLV 226 0.0000000000 1184 229 SWM4 DOH2 12.4706014051 -9.1244693570 -6.3880801818 SOLV 226 0.0000000000 1185 229 SWM4 OM 12.5200884319 -9.4430931441 -6.2383917686 SOLV 226 0.0000000000 1186 229 SWM4 H1 12.9989602737 -9.7703371694 -6.8350119824 SOLV 226 0.0000000000 1187 229 SWM4 H2 12.2869595326 -9.7458065518 -5.4992137253 SOLV 226 0.0000000000 1188 230 SWM4 OH2 7.4365905894 -13.0873879692 -9.8694924971 SOLV 227 0.0000000000 1189 230 SWM4 DOH2 7.5290198890 -13.0520486301 -9.8569775414 SOLV 227 0.0000000000 1190 230 SWM4 OM 7.5318366609 -13.2721394434 -9.9901603208 SOLV 227 0.0000000000 1191 230 SWM4 H1 7.1195412442 -13.9898589832 -9.9049531255 SOLV 227 0.0000000000 1192 230 SWM4 H2 8.2179995334 -13.0856487381 -10.4223325854 SOLV 227 0.0000000000 1193 231 SWM4 OH2 11.0612106207 -10.8353880001 -3.8739324391 SOLV 228 0.0000000000 1194 231 SWM4 DOH2 11.0827582550 -10.8094717812 -3.8657792414 SOLV 228 0.0000000000 1195 231 SWM4 OM 10.9973359782 -10.6856955148 -3.6970768291 SOLV 228 0.0000000000 1196 231 SWM4 H1 10.2257423205 -10.3814387092 -3.7636916781 SOLV 228 0.0000000000 1197 231 SWM4 H2 11.5852693455 -10.5595373668 -3.1219439782 SOLV 228 0.0000000000 1198 232 SWM4 OH2 11.6054705913 -4.6226179982 -12.1892925195 SOLV 229 0.0000000000 1199 232 SWM4 DOH2 11.6306737863 -4.7192666365 -12.1736144587 SOLV 229 0.0000000000 1200 232 SWM4 OM 11.4251397994 -4.7166970923 -12.0612469788 SOLV 229 0.0000000000 1201 232 SWM4 H1 10.8605708803 -5.1300880896 -12.5115012564 SOLV 229 0.0000000000 1202 232 SWM4 H2 11.4711905651 -4.5738189450 -11.2428149817 SOLV 229 0.0000000000 1203 233 SWM4 OH2 15.5031505324 -11.8086280271 -13.9900324940 SOLV 230 0.0000000000 1204 233 SWM4 DOH2 15.5565972183 -11.8050295096 -13.9308562872 SOLV 230 0.0000000000 1205 233 SWM4 OM 15.3715966282 -11.6100263868 -13.9581472808 SOLV 230 0.0000000000 1206 233 SWM4 H1 14.5645709398 -11.6970679659 -14.1411513015 SOLV 230 0.0000000000 1207 233 SWM4 H2 15.8003604926 -10.9519395185 -13.6834629614 SOLV 230 0.0000000000 1208 234 SWM4 OH2 13.1246805321 -4.4382879888 -0.9523824381 SOLV 231 0.0000000000 1209 234 SWM4 DOH2 13.0796552958 -4.3932690717 -0.9819746362 SOLV 231 0.0000000000 1210 234 SWM4 OM 13.0128154572 -4.3251469212 -0.7722409451 SOLV 231 0.0000000000 1211 234 SWM4 H1 12.7792904494 -4.8200473500 -0.1454228881 SOLV 231 0.0000000000 1212 234 SWM4 H2 12.9246902626 -3.5049279540 -0.8810916666 SOLV 231 0.0000000000 1213 235 SWM4 OH2 6.7303006102 -5.3276179676 -6.4195024421 SOLV 232 0.0000000000 1214 235 SWM4 DOH2 6.7437480282 -5.3814541280 -6.5211906066 SOLV 232 0.0000000000 1215 235 SWM4 OM 6.8989818248 -5.4970525685 -6.4440835123 SOLV 232 0.0000000000 1216 235 SWM4 H1 7.4750182757 -5.3300479736 -7.0208511172 SOLV 232 0.0000000000 1217 235 SWM4 H2 6.8079593176 -6.1512377509 -5.9379948584 SOLV 232 0.0000000000 1218 236 SWM4 OH2 13.7308805710 -3.1641879878 -13.1638324726 SOLV 233 0.0000000000 1219 236 SWM4 DOH2 13.7023484618 -3.2162777036 -13.1606049829 SOLV 233 0.0000000000 1220 236 SWM4 OM 13.5261432243 -3.1216306443 -13.0453538815 SOLV 233 0.0000000000 1221 236 SWM4 H1 13.4357213345 -2.3373978807 -12.7823521505 SOLV 233 0.0000000000 1222 236 SWM4 H2 13.0278811276 -3.7834977609 -12.9676928080 SOLV 233 0.0000000000 1223 237 SWM4 OH2 3.7382705793 -6.8669279567 -1.1046524304 SOLV 234 0.0000000000 1224 237 SWM4 DOH2 3.6587114759 -6.7838619870 -1.0340786948 SOLV 234 0.0000000000 1225 237 SWM4 OM 3.6605064602 -7.0783037684 -1.0207554662 SOLV 234 0.0000000000 1226 237 SWM4 H1 3.9611291562 -7.2849676478 -0.2729024632 SOLV 234 0.0000000000 1227 237 SWM4 H2 3.1362815395 -7.4794271621 -1.5273719502 SOLV 234 0.0000000000 1228 238 SWM4 OH2 10.7547606071 -7.3499379659 1.1083175599 SOLV 235 0.0000000000 1229 238 SWM4 DOH2 10.7636368958 -7.3061983376 1.1648026693 SOLV 235 0.0000000000 1230 238 SWM4 OM 10.8851313474 -7.4290442425 0.9225452921 SOLV 235 0.0000000000 1231 238 SWM4 H1 10.4588414521 -7.5156371184 0.2132291302 SOLV 235 0.0000000000 1232 238 SWM4 H2 11.6862775761 -7.5699060285 1.0977086861 SOLV 235 0.0000000000 1233 239 SWM4 OH2 15.3750405662 -1.9767379795 -1.0018824370 SOLV 236 0.0000000000 1234 239 SWM4 DOH2 15.3485591664 -1.9925385200 -0.9323235140 SOLV 236 0.0000000000 1235 239 SWM4 OM 15.1973188028 -1.8860391946 -0.8678885332 SOLV 236 0.0000000000 1236 239 SWM4 H1 14.4744708526 -1.7934780797 -1.2694908347 SOLV 236 0.0000000000 1237 239 SWM4 H2 15.4091501461 -1.7178074289 -0.0810036760 SOLV 236 0.0000000000 1238 240 SWM4 OH2 9.1052405281 -1.8097979637 -9.0153524796 SOLV 237 0.0000000000 1239 240 SWM4 DOH2 9.2199995325 -1.9004341021 -9.0535811040 SOLV 237 0.0000000000 1240 240 SWM4 OM 9.0328488024 -1.6050189903 -9.1182632684 SOLV 237 0.0000000000 1241 240 SWM4 H1 9.6324599825 -1.0363592146 -9.2154730062 SOLV 237 0.0000000000 1242 240 SWM4 H2 8.2250890201 -1.5848787749 -9.3169531426 SOLV 237 0.0000000000 1243 241 SWM4 OH2 4.8600105700 -6.9473879533 -14.4281125307 SOLV 238 0.0000000000 1244 241 SWM4 DOH2 4.9029467866 -7.0199679107 -14.4272585105 SOLV 238 0.0000000000 1245 241 SWM4 OM 4.8096041600 -6.7540282880 -14.2945574610 SOLV 238 0.0000000000 1246 241 SWM4 H1 5.4760007613 -6.3206678672 -14.0486326960 SOLV 238 0.0000000000 1247 241 SWM4 H2 3.9982704518 -6.6314085712 -14.1564633103 SOLV 238 0.0000000000 1248 242 SWM4 OH2 10.5324706437 -4.1468079524 -9.4389224254 SOLV 239 0.0000000000 1249 242 SWM4 DOH2 10.5820509763 -4.1260988147 -9.5387693866 SOLV 239 0.0000000000 1250 242 SWM4 OM 10.3311261850 -4.0511096269 -9.3491005803 SOLV 239 0.0000000000 1251 242 SWM4 H1 10.2914708630 -3.2213681586 -9.3973926822 SOLV 239 0.0000000000 1252 242 SWM4 H2 9.7918307763 -4.6056773040 -9.0425322155 SOLV 239 0.0000000000 1253 243 SWM4 OH2 11.0471306004 0.0025520259 -3.1238124461 SOLV 240 0.0000000000 1254 243 SWM4 DOH2 11.0126277445 -0.0228086456 -3.1239547291 SOLV 240 0.0000000000 1255 243 SWM4 OM 11.2305026465 0.1179754600 -3.0198038153 SOLV 240 0.0000000000 1256 243 SWM4 H1 11.4096003119 0.8571118848 -3.3573711996 SOLV 240 0.0000000000 1257 243 SWM4 H2 11.5786491375 -0.2892871518 -2.3831834083 SOLV 240 0.0000000000 1258 244 SWM4 OH2 9.2155505949 0.8749520303 -9.8937025203 SOLV 241 0.0000000000 1259 244 SWM4 DOH2 9.2316754221 0.9466644501 -9.9584035884 SOLV 241 0.0000000000 1260 244 SWM4 OM 9.0928631270 1.0649868703 -9.8124605048 SOLV 241 0.0000000000 1261 244 SWM4 H1 8.2656010105 0.9806923039 -9.8423725328 SOLV 241 0.0000000000 1262 244 SWM4 H2 9.5673603179 1.6956911946 -9.5489529509 SOLV 241 0.0000000000 1263 245 SWM4 OH2 14.5912105552 -3.8983779729 -3.4232524348 SOLV 242 0.0000000000 1264 245 SWM4 DOH2 14.6739632857 -3.8443041487 -3.4870723236 SOLV 242 0.0000000000 1265 245 SWM4 OM 14.6229439961 -4.0966538900 -3.2911716507 SOLV 242 0.0000000000 1266 245 SWM4 H1 14.1653400518 -4.1262082130 -2.5968525841 SOLV 242 0.0000000000 1267 245 SWM4 H2 15.1717896326 -4.6371963604 -3.6057226632 SOLV 242 0.0000000000 1268 246 SWM4 OH2 5.3722206113 -12.1136579610 -1.5465124401 SOLV 243 0.0000000000 1269 246 SWM4 DOH2 5.3819724135 -12.1498283743 -1.5142364270 SOLV 243 0.0000000000 1270 246 SWM4 OM 5.1688517335 -12.2196714921 -1.4746240126 SOLV 243 0.0000000000 1271 246 SWM4 H1 4.4794521440 -11.7751182600 -1.6141121860 SOLV 243 0.0000000000 1272 246 SWM4 H2 5.2734999553 -12.9690481200 -1.1284333462 SOLV 243 0.0000000000 1273 247 SWM4 OH2 5.0234206163 -0.3092179740 -3.1115724309 SOLV 244 0.0000000000 1274 247 SWM4 DOH2 4.9699520059 -0.3408220951 -3.1755014616 SOLV 244 0.0000000000 1275 247 SWM4 OM 5.1184656393 -0.4440302994 -2.9367647222 SOLV 244 0.0000000000 1276 247 SWM4 H1 5.2404490853 -1.2409755634 -3.1426017417 SOLV 244 0.0000000000 1277 247 SWM4 H2 5.2697704498 -0.0347181086 -2.2282931364 SOLV 244 0.0000000000 1278 248 SWM4 OH2 10.8848806313 -1.8577179656 -15.9023523903 SOLV 245 0.0000000000 1279 248 SWM4 DOH2 10.8933047296 -1.8814513058 -15.8917701636 SOLV 245 0.0000000000 1280 248 SWM4 OM 10.8787494722 -2.0907303585 -15.8437579435 SOLV 245 0.0000000000 1281 248 SWM4 H1 11.1238591650 -2.6059069744 -16.4494622694 SOLV 245 0.0000000000 1282 248 SWM4 H2 10.6160105948 -2.2455473084 -15.0695733659 SOLV 245 0.0000000000 1283 249 SWM4 OH2 9.8219405453 -2.2873379826 -13.4460923591 SOLV 246 0.0000000000 1284 249 SWM4 DOH2 9.7708500786 -2.2813809740 -13.5039128472 SOLV 246 0.0000000000 1285 249 SWM4 OM 9.8514710525 -2.2080115705 -13.2211460136 SOLV 246 0.0000000000 1286 249 SWM4 H1 9.9687396102 -2.8073584395 -12.6560021631 SOLV 246 0.0000000000 1287 249 SWM4 H2 9.8191108502 -1.3805782971 -13.1395026823 SOLV 246 0.0000000000 1288 250 SWM4 OH2 6.2750505884 -5.0350079951 -12.9355524245 SOLV 247 0.0000000000 1289 250 SWM4 DOH2 6.3275839524 -5.1733332367 -12.9229010116 SOLV 247 0.0000000000 1290 250 SWM4 OM 6.2415596875 -4.8062612627 -12.8698333898 SOLV 247 0.0000000000 1291 250 SWM4 H1 5.5889830849 -4.6827612206 -12.3685825530 SOLV 247 0.0000000000 1292 250 SWM4 H2 6.7978408187 -4.2720497660 -13.1821231309 SOLV 247 0.0000000000 1293 251 SWM4 OH2 14.1065605652 -12.3726280338 -2.6566524401 SOLV 248 0.0000000000 1294 251 SWM4 DOH2 14.2043383013 -12.4000580522 -2.6679115712 SOLV 248 0.0000000000 1295 251 SWM4 OM 14.1717730887 -12.5347982742 -2.4916864549 SOLV 248 0.0000000000 1296 251 SWM4 H1 14.8053506838 -12.2987589435 -2.0066831362 SOLV 248 0.0000000000 1297 251 SWM4 H2 13.7257013576 -13.2371270702 -2.5023623373 SOLV 248 0.0000000000 1298 252 SWM4 OH2 14.8910505719 -12.7204579621 -11.5594224236 SOLV 249 0.0000000000 1299 252 SWM4 DOH2 14.8663596201 -12.7211560645 -11.5267432333 SOLV 249 0.0000000000 1300 252 SWM4 OM 15.0506753354 -12.5428714996 -11.5867842569 SOLV 249 0.0000000000 1301 252 SWM4 H1 15.1108807147 -12.2489185076 -12.3628812027 SOLV 249 0.0000000000 1302 252 SWM4 H2 15.4494498926 -12.3261977592 -10.8893623164 SOLV 249 0.0000000000 1303 253 SWM4 OH2 12.5596605845 -0.5899779715 -12.6966724970 SOLV 250 0.0000000000 1304 253 SWM4 DOH2 12.5731597331 -0.6795081833 -12.6793455764 SOLV 250 0.0000000000 1305 253 SWM4 OM 12.5008420384 -0.3905408325 -12.8172164366 SOLV 250 0.0000000000 1306 253 SWM4 H1 11.7432711782 -0.0930085425 -12.6442425713 SOLV 250 0.0000000000 1307 253 SWM4 H2 13.0892911964 -0.1146285818 -13.3367927505 SOLV 250 0.0000000000 1308 254 SWM4 OH2 12.0910405595 -10.9925779758 -10.7245823623 SOLV 251 0.0000000000 1309 254 SWM4 DOH2 12.0402693577 -10.9683524535 -10.7711606905 SOLV 251 0.0000000000 1310 254 SWM4 OM 12.2074536816 -10.9188835353 -10.5276490527 SOLV 251 0.0000000000 1311 254 SWM4 H1 12.9033000262 -10.4882586531 -10.6784129581 SOLV 251 0.0000000000 1312 254 SWM4 H2 11.8463403858 -11.1376081511 -9.8106243792 SOLV 251 0.0000000000 1313 255 SWM4 OH2 12.6266805698 -10.0063080087 -1.5399224424 SOLV 252 0.0000000000 1314 255 SWM4 DOH2 12.6405427833 -10.0296230130 -1.4769058230 SOLV 252 0.0000000000 1315 255 SWM4 OM 12.7855396940 -10.0297976494 -1.3610993092 SOLV 252 0.0000000000 1316 255 SWM4 H1 12.7457105410 -9.4327682107 -0.7828834423 SOLV 252 0.0000000000 1317 255 SWM4 H2 13.2821396882 -10.6943676542 -1.4251409827 SOLV 252 0.0000000000 1318 256 SWM4 OH2 12.9747106145 -13.9112779955 -9.7864724171 SOLV 253 0.0000000000 1319 256 SWM4 DOH2 12.9574357450 -13.9836726996 -9.8754278825 SOLV 253 0.0000000000 1320 256 SWM4 OM 13.0387142718 -13.6820364405 -9.7530428490 SOLV 253 0.0000000000 1321 256 SWM4 H1 12.6280603308 -13.2942181223 -9.1420423095 SOLV 253 0.0000000000 1322 256 SWM4 H2 13.6334003352 -13.4107086404 -10.2679218293 SOLV 253 0.0000000000 1323 257 SWM4 OH2 9.8979705781 0.4537420256 -12.7149824413 SOLV 254 0.0000000000 1324 257 SWM4 DOH2 9.8950432048 0.4248844167 -12.7486850213 SOLV 254 0.0000000000 1325 257 SWM4 OM 9.8905147241 0.6806693630 -12.6361530500 SOLV 254 0.0000000000 1326 257 SWM4 H1 10.0588406611 1.2534892660 -13.2157220215 SOLV 254 0.0000000000 1327 257 SWM4 H2 9.7007506670 0.7603403669 -11.8299234267 SOLV 254 0.0000000000 1328 258 SWM4 OH2 8.6324105868 -12.8483380033 -13.0992224153 SOLV 255 0.0000000000 1329 258 SWM4 DOH2 8.6012582471 -12.8627352025 -13.1288810652 SOLV 255 0.0000000000 1330 258 SWM4 OM 8.7978377117 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-15.1926214272 SOLV 257 0.0000000000 1343 261 SWM4 OH2 6.0150605734 -14.9751579864 -6.2497324355 SOLV 258 0.0000000000 1344 261 SWM4 DOH2 6.1070607808 -14.9269843127 -6.2891418722 SOLV 258 0.0000000000 1345 261 SWM4 OM 5.8772896522 -15.1253429102 -6.3771267864 SOLV 258 0.0000000000 1346 261 SWM4 H1 5.7860427939 -14.9159083345 -7.1772308396 SOLV 258 0.0000000000 1347 261 SWM4 H2 5.5724005807 -15.7666082176 -5.9433226397 SOLV 258 0.0000000000 1348 262 SWM4 OH2 4.9453905756 -1.0344479753 -10.0891524429 SOLV 259 0.0000000000 1349 262 SWM4 DOH2 4.9406680108 -1.0777250216 -10.1073683708 SOLV 259 0.0000000000 1350 262 SWM4 OM 4.8866645852 -0.8330197282 -10.2063855178 SOLV 259 0.0000000000 1351 262 SWM4 H1 4.1132506447 -0.5621797239 -10.0620116006 SOLV 259 0.0000000000 1352 262 SWM4 H2 5.4912225545 -0.5246887909 -10.6878423448 SOLV 259 0.0000000000 1353 263 SWM4 OH2 12.9230605174 0.0054220272 -15.7637524778 SOLV 260 0.0000000000 1354 263 SWM4 DOH2 12.9182064554 0.0643500554 -15.6865855559 SOLV 260 0.0000000000 1355 263 SWM4 OM 12.9472502304 -0.2329933188 -15.7453493454 SOLV 260 0.0000000000 1356 263 SWM4 H1 12.2791602593 -0.6257161550 -15.4423818579 SOLV 260 0.0000000000 1357 263 SWM4 H2 13.6848916344 -0.5257779659 -15.9954032810 SOLV 260 0.0000000000 1358 264 SWM4 OH2 15.4079706643 -1.1225279743 1.5902175614 SOLV 261 0.0000000000 1359 264 SWM4 DOH2 15.4045604543 -1.1153469276 1.5935656424 SOLV 261 0.0000000000 1360 264 SWM4 OM 15.4849425752 -1.2689832449 1.7645500720 SOLV 261 0.0000000000 1361 264 SWM4 H1 15.0569216816 -1.9792266691 1.8332583735 SOLV 261 0.0000000000 1362 264 SWM4 H2 16.1342891744 -0.9798571253 2.1971179422 SOLV 261 0.0000000000 1363 265 SWM4 OH2 4.1407105622 -4.6116679892 2.1950775532 SOLV 262 0.0000000000 1364 265 SWM4 DOH2 4.2298867193 -4.4809249116 2.1841061866 SOLV 262 0.0000000000 1365 265 SWM4 OM 4.0118540091 -4.7379624752 2.0362967817 SOLV 262 0.0000000000 1366 265 SWM4 H1 4.2847610926 -5.5135986313 1.9087470235 SOLV 262 0.0000000000 1367 265 SWM4 H2 3.3684485374 -4.3254577937 1.7073082886 SOLV 262 0.0000000000 1368 266 SWM4 OH2 8.4820806601 -4.2680979741 -15.6724624922 SOLV 263 0.0000000000 1369 266 SWM4 DOH2 8.4566555859 -4.2793096929 -15.7412558028 SOLV 263 0.0000000000 1370 266 SWM4 OM 8.6292150098 -4.4553180389 -15.7051081626 SOLV 263 0.0000000000 1371 266 SWM4 H1 8.5464903361 -5.0621369825 -15.1418220392 SOLV 263 0.0000000000 1372 266 SWM4 H2 9.1350001356 -4.3868187746 -16.3622616065 SOLV 263 0.0000000000 1373 267 SWM4 OH2 10.7963206058 -4.6418579471 1.6277175559 SOLV 264 0.0000000000 1374 267 SWM4 DOH2 10.8056009228 -4.6127618705 1.7166281392 SOLV 264 0.0000000000 1375 267 SWM4 OM 10.7600561875 -4.7793280432 1.4339327292 SOLV 264 0.0000000000 1376 267 SWM4 H1 10.4677006468 -4.3710462801 0.7704595313 SOLV 264 0.0000000000 1377 267 SWM4 H2 10.9481413143 -5.5828750791 1.5402190292 SOLV 264 0.0000000000 1378 268 SWM4 OH2 13.8344205529 -3.2209279838 -15.9366623576 SOLV 265 0.0000000000 1379 268 SWM4 DOH2 13.8502030384 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SOLV 267 0.0000000000 1392 270 SWM4 H2 9.8863304408 -6.9639383588 -14.0026115612 SOLV 267 0.0000000000 1393 271 SWM4 OH2 8.9203905953 -8.4027680110 -1.0107024357 SOLV 268 0.0000000000 1394 271 SWM4 DOH2 8.9465173352 -8.3581877287 -1.0117137194 SOLV 268 0.0000000000 1395 271 SWM4 OM 8.8641346171 -8.1984654445 -1.1241108016 SOLV 268 0.0000000000 1396 271 SWM4 H1 8.3020022194 -7.7281062416 -0.7302308387 SOLV 268 0.0000000000 1397 271 SWM4 H2 9.2645100203 -8.0813772323 -1.8440824524 SOLV 268 0.0000000000 1398 272 SWM4 OH2 10.7025006236 -8.0522979487 -15.1043424412 SOLV 269 0.0000000000 1399 272 SWM4 DOH2 10.5909683173 -8.0669200978 -15.0523488641 SOLV 269 0.0000000000 1400 272 SWM4 OM 10.8603468952 -8.0619405521 -15.2853320048 SOLV 269 0.0000000000 1401 272 SWM4 H1 10.5220008820 -8.2071792047 -16.0315120642 SOLV 269 0.0000000000 1402 272 SWM4 H2 11.6525506662 -7.9444272908 -15.0595537356 SOLV 269 0.0000000000 1403 273 SWM4 OH2 13.9402105862 -5.9312379960 2.2667775525 SOLV 270 0.0000000000 1404 273 SWM4 DOH2 13.8719547209 -5.8685493740 2.4077670373 SOLV 270 0.0000000000 1405 273 SWM4 OM 14.1027802634 -6.0600309108 2.3882236587 SOLV 270 0.0000000000 1406 273 SWM4 H1 14.8933308855 -5.8473276574 2.2393783146 SOLV 270 0.0000000000 1407 273 SWM4 H2 13.7796713506 -6.6430561323 2.8862665469 SOLV 270 0.0000000000 1408 274 SWM4 OH2 9.2597605635 -11.0476880101 0.0716075630 SOLV 271 0.0000000000 1409 274 SWM4 DOH2 9.2283148651 -11.0648598081 0.1993851678 SOLV 271 0.0000000000 1410 274 SWM4 OM 9.2910055856 -11.0377811297 -0.1664917625 SOLV 271 0.0000000000 1411 274 SWM4 H1 9.4098497999 -11.7765586582 -0.5304218341 SOLV 271 0.0000000000 1412 274 SWM4 H2 9.2619998960 -10.2705188875 -0.4871695057 SOLV 271 0.0000000000 1413 275 SWM4 OH2 9.6723305715 -12.6781079162 -2.4356524346 SOLV 272 0.0000000000 1414 275 SWM4 DOH2 9.6568851083 -12.6534804907 -2.3272651559 SOLV 272 0.0000000000 1415 275 SWM4 OM 9.6074552235 -12.6076207539 -2.6560802106 SOLV 272 0.0000000000 1416 275 SWM4 H1 10.2080800730 -12.2264387466 -3.0877227497 SOLV 272 0.0000000000 1417 275 SWM4 H2 8.8202921641 -12.7861284171 -2.8582407797 SOLV 272 0.0000000000 1418 276 SWM4 OH2 11.2541706426 -7.2384879660 -2.1961324526 SOLV 273 0.0000000000 1419 276 SWM4 DOH2 11.2127510221 -7.2082471852 -2.1760453155 SOLV 273 0.0000000000 1420 276 SWM4 OM 11.3385365026 -7.0958485382 -2.3702072340 SOLV 273 0.0000000000 1421 276 SWM4 H1 12.0046493873 -7.3947370203 -2.7693522517 SOLV 273 0.0000000000 1422 276 SWM4 H2 10.9150021588 -6.3868270153 -2.4715810619 SOLV 273 0.0000000000 1423 277 SWM4 OH2 7.7383905551 -9.8493379462 1.9831675625 SOLV 274 0.0000000000 1424 277 SWM4 DOH2 7.7327604224 -9.8753734518 2.0992872545 SOLV 274 0.0000000000 1425 277 SWM4 OM 7.7202997244 -10.0221430609 1.8171048766 SOLV 274 0.0000000000 1426 277 SWM4 H1 6.9712897789 -10.3818566338 1.7729282956 SOLV 274 0.0000000000 1427 277 SWM4 H2 8.4172928821 -10.1592976360 1.3837999578 SOLV 274 0.0000000000 1428 278 SWM4 OH2 10.4778805514 -15.2215379937 -2.0042924476 SOLV 275 0.0000000000 1429 278 SWM4 DOH2 10.4820298750 -15.2474798701 -1.9830353171 SOLV 275 0.0000000000 1430 278 SWM4 OM 10.3054989341 -15.1038644116 -2.1234694387 SOLV 275 0.0000000000 1431 278 SWM4 H1 10.3798419889 -14.2752203150 -2.1096711870 SOLV 275 0.0000000000 1432 278 SWM4 H2 9.7355015344 -15.5941585203 -2.4799406960 SOLV 275 0.0000000000 1433 279 SWM4 OH2 11.7419305166 -10.8999979988 1.5595475573 SOLV 276 0.0000000000 1434 279 SWM4 DOH2 11.8450769658 -10.8155258558 1.5015084167 SOLV 276 0.0000000000 1435 279 SWM4 OM 11.5329654011 -10.9874202867 1.6398999403 SOLV 276 0.0000000000 1436 279 SWM4 H1 11.5064705267 -11.1193269580 2.4610388521 SOLV 276 0.0000000000 1437 279 SWM4 H2 10.9586228936 -11.1068790599 1.0497985484 SOLV 276 0.0000000000 1438 280 SWM4 OH2 14.4575905907 -11.7726479317 0.6348975581 SOLV 277 0.0000000000 1439 280 SWM4 DOH2 14.4859362153 -11.7476930648 0.5707931264 SOLV 277 0.0000000000 1440 280 SWM4 OM 14.3273859069 -11.8943466813 0.7961485016 SOLV 277 0.0000000000 1441 280 SWM4 H1 13.5101305724 -11.7406774190 0.7672277716 SOLV 277 0.0000000000 1442 280 SWM4 H2 14.7702612444 -12.3979384284 1.2887172483 SOLV 277 0.0000000000 1443 281 SWM4 OH2 5.9186705770 -11.9289580331 1.6876375598 SOLV 278 0.0000000000 1444 281 SWM4 DOH2 5.9016439126 -11.8846926612 1.6848882356 SOLV 278 0.0000000000 1445 281 SWM4 OM 5.9392822739 -12.1635634547 1.7356068817 SOLV 278 0.0000000000 1446 281 SWM4 H1 6.1304106422 -12.6353490652 1.0773879664 SOLV 278 0.0000000000 1447 281 SWM4 H2 5.8074202098 -12.3663582170 2.5317554906 SOLV 278 0.0000000000 1448 282 SWM4 OH2 11.0534406298 -14.2449579749 2.7206175704 SOLV 279 0.0000000000 1449 282 SWM4 DOH2 11.1026424556 -14.3071996094 2.7652924853 SOLV 279 0.0000000000 1450 282 SWM4 OM 10.9034944450 -14.1898359707 2.5410530140 SOLV 279 0.0000000000 1451 282 SWM4 H1 10.9216603218 -14.7205784223 1.9004687809 SOLV 279 0.0000000000 1452 282 SWM4 H2 10.4541810606 -13.5005986407 2.6653262194 SOLV 279 0.0000000000 1453 283 SWM4 OH2 10.5996706414 2.6380720166 -14.1029823899 SOLV 280 0.0000000000 1454 283 SWM4 DOH2 10.5707686721 2.6034523865 -14.1122045936 SOLV 280 0.0000000000 1455 283 SWM4 OM 10.7368810073 2.8089663015 -14.2016441161 SOLV 280 0.0000000000 1456 283 SWM4 H1 11.5327404997 2.7959422974 -13.9591428234 SOLV 280 0.0000000000 1457 283 SWM4 H2 10.3355504207 3.3133720053 -14.7278325871 SOLV 280 0.0000000000 1458 284 SWM4 OH2 4.1681605682 -2.7255479555 -14.6201723992 SOLV 281 0.0000000000 1459 284 SWM4 DOH2 4.1104886500 -2.6635137486 -14.5432198694 SOLV 281 0.0000000000 1460 284 SWM4 OM 4.3571198004 -2.8502892968 -14.7007933484 SOLV 281 0.0000000000 1461 284 SWM4 H1 5.0820796430 -2.6466554199 -14.3467808436 SOLV 281 0.0000000000 1462 284 SWM4 H2 4.1754697601 -3.4125887072 -15.2866129571 SOLV 281 0.0000000000 1463 285 SWM4 OH2 2.8172205761 2.6673020398 -9.5427824504 SOLV 282 0.0000000000 1464 285 SWM4 DOH2 2.7681059312 2.7090527315 -9.5436914299 SOLV 282 0.0000000000 1465 285 SWM4 OM 2.7571574077 2.4348068320 -9.5325801469 SOLV 282 0.0000000000 1466 285 SWM4 H1 2.1699320627 2.2054730551 -10.0756616298 SOLV 282 0.0000000000 1467 285 SWM4 H2 3.1716796130 1.9956343398 -8.9601635252 SOLV 282 0.0000000000 1468 286 SWM4 OH2 3.6871405981 0.7480020264 -7.7381624054 SOLV 283 0.0000000000 1469 286 SWM4 DOH2 3.8041038347 0.7320144464 -7.7581540485 SOLV 283 0.0000000000 1470 286 SWM4 OM 3.6641515752 0.6383137516 -7.5255462537 SOLV 283 0.0000000000 1471 286 SWM4 H1 3.3528202137 -0.1322674317 -7.5661416706 SOLV 283 0.0000000000 1472 286 SWM4 H2 3.9093813546 1.0935016992 -6.8736024538 SOLV 283 0.0000000000 1473 287 SWM4 OH2 3.7670905950 -6.1764579599 -5.2866724527 SOLV 284 0.0000000000 1474 287 SWM4 DOH2 3.7499590049 -6.1447195739 -5.3077230185 SOLV 284 0.0000000000 1475 287 SWM4 OM 3.9790949319 -6.2187385652 -5.3917066235 SOLV 284 0.0000000000 1476 287 SWM4 H1 3.9513801358 -6.2582880872 -6.2223794837 SOLV 284 0.0000000000 1477 287 SWM4 H2 4.6163775339 -6.3007566043 -4.8630347000 SOLV 284 0.0000000000 1478 288 SWM4 OH2 3.3645705938 -10.9059579770 0.8542075600 SOLV 285 0.0000000000 1479 288 SWM4 DOH2 3.3324319461 -10.8486891930 0.8202509557 SOLV 285 0.0000000000 1480 288 SWM4 OM 3.4609614880 -11.0848586962 0.9825391576 SOLV 285 0.0000000000 1481 288 SWM4 H1 4.2840585035 -11.0281270246 1.0905158675 SOLV 285 0.0000000000 1482 288 SWM4 H2 2.9150189327 -11.6559878386 1.2435570203 SOLV 285 0.0000000000 1483 289 SWM4 OH2 4.5858205767 -12.5937979810 -6.2545024422 SOLV 286 0.0000000000 1484 289 SWM4 DOH2 4.5157569604 -12.5913046678 -6.2783897421 SOLV 286 0.0000000000 1485 289 SWM4 OM 4.7727743112 -12.6092287589 -6.1042497018 SOLV 286 0.0000000000 1486 289 SWM4 H1 5.0309785789 -13.3855480324 -5.9525323508 SOLV 286 0.0000000000 1487 289 SWM4 H2 5.0521198542 -11.8772778514 -5.8239437066 SOLV 286 0.0000000000 1488 290 SWM4 OH2 2.8898506040 -9.5944979804 -5.1854824235 SOLV 287 0.0000000000 1489 290 SWM4 DOH2 2.9231028170 -9.7014311469 -5.2226527805 SOLV 287 0.0000000000 1490 290 SWM4 OM 3.0650322107 -9.4674520632 -5.2900597555 SOLV 287 0.0000000000 1491 290 SWM4 H1 3.3818298670 -9.8154477109 -5.9762824783 SOLV 287 0.0000000000 1492 290 SWM4 H2 3.2519406075 -8.7541563506 -4.9045318076 SOLV 287 0.0000000000 1493 291 SWM4 OH2 3.2035005939 -13.3365879542 -11.1312424646 SOLV 288 0.0000000000 1494 291 SWM4 DOH2 3.2019632213 -13.3042119862 -11.1153158864 SOLV 288 0.0000000000 1495 291 SWM4 OM 3.1068565456 -13.1944965614 -11.2992770063 SOLV 288 0.0000000000 1496 291 SWM4 H1 2.2783428740 -13.1279270350 -11.2606926835 SOLV 288 0.0000000000 1497 291 SWM4 H2 3.6574890715 -12.8525096629 -11.8210125456 SOLV 288 0.0000000000 1498 292 SWM4 OH2 8.3132606117 -0.4491579729 -2.3840124428 SOLV 289 0.0000000000 1499 292 SWM4 DOH2 8.3009813788 -0.4649263388 -2.3624921010 SOLV 289 0.0000000000 1500 292 SWM4 OM 8.4115903884 -0.2655267615 -2.5039144749 SOLV 289 0.0000000000 1501 292 SWM4 H1 7.8883698538 0.3606929051 -2.6665527344 SOLV 289 0.0000000000 1502 292 SWM4 H2 9.2175407332 -0.3637473776 -2.6860333832 SOLV 289 0.0000000000 1503 293 SWM4 OH2 12.6244005835 0.9498420264 0.5753575614 SOLV 290 0.0000000000 1504 293 SWM4 DOH2 12.6067543294 0.8489748619 0.5838654042 SOLV 290 0.0000000000 1505 293 SWM4 OM 12.8359157787 0.9450160383 0.6893914049 SOLV 290 0.0000000000 1506 293 SWM4 H1 12.8091504316 0.6164539797 1.4533852762 SOLV 290 0.0000000000 1507 293 SWM4 H2 13.4708494049 1.2597023819 0.2532781462 SOLV 290 0.0000000000 1508 294 SWM4 OH2 14.9694405149 2.2357320157 -0.1805024381 SOLV 291 0.0000000000 1509 294 SWM4 DOH2 14.9046270463 2.2454958970 -0.1195070778 SOLV 291 0.0000000000 1510 294 SWM4 OM 15.1743037818 2.1882026084 -0.0641505483 SOLV 291 0.0000000000 1511 294 SWM4 H1 15.6463315199 1.6029612638 -0.4205812860 SOLV 291 0.0000000000 1512 294 SWM4 H2 15.2913196215 2.6367822571 0.6268274538 SOLV 291 0.0000000000 1513 295 SWM4 OH2 5.7149306243 2.8072320064 -2.3364824368 SOLV 292 0.0000000000 1514 295 SWM4 DOH2 5.7155153636 2.8117477038 -2.2370619608 SOLV 292 0.0000000000 1515 295 SWM4 OM 5.4921818477 2.8461161062 -2.2550162611 SOLV 292 0.0000000000 1516 295 SWM4 H1 4.9945705224 3.2473323130 -2.7877115294 SOLV 292 0.0000000000 1517 295 SWM4 H2 5.3493305727 2.5567020785 -1.4880838233 SOLV 292 0.0000000000 1518 296 SWM4 OH2 8.1821905704 2.4076220171 -3.3067624306 SOLV 293 0.0000000000 1519 296 SWM4 DOH2 8.2386489968 2.2747425138 -3.2229271968 SOLV 293 0.0000000000 1520 296 SWM4 OM 7.9935101535 2.5345016664 -3.3846528639 SOLV 293 0.0000000000 1521 296 SWM4 H1 7.3174146477 2.4794714044 -2.9027522605 SOLV 293 0.0000000000 1522 296 SWM4 H2 8.1270909383 2.9543501937 -4.0905128877 SOLV 293 0.0000000000 1523 297 SWM4 OH2 12.8927506449 2.2955120184 -4.1311624607 SOLV 294 0.0000000000 1524 297 SWM4 DOH2 12.9270761049 2.3679365508 -4.1604360852 SOLV 294 0.0000000000 1525 297 SWM4 OM 12.8324883241 2.5277224049 -4.1165849715 SOLV 294 0.0000000000 1526 297 SWM4 H1 12.4361509363 2.8244813547 -4.7853211215 SOLV 294 0.0000000000 1527 297 SWM4 H2 13.0555503533 2.8986514964 -3.4059334031 SOLV 294 0.0000000000 1528 298 SWM4 OH2 15.2203805727 1.1734720206 -3.1861324250 SOLV 295 0.0000000000 1529 298 SWM4 DOH2 15.2211152774 1.2829214129 -3.1300276817 SOLV 295 0.0000000000 1530 298 SWM4 OM 15.1227936349 1.3823271669 -3.2541177237 SOLV 295 0.0000000000 1531 298 SWM4 H1 14.3157524127 1.3384927676 -3.4519226573 SOLV 295 0.0000000000 1532 298 SWM4 H2 15.6492394159 2.0266904761 -3.2517936549 SOLV 295 0.0000000000 1533 299 SWM4 OH2 5.1297405962 1.4304820308 -5.4263024213 SOLV 296 0.0000000000 1534 299 SWM4 DOH2 5.0221004444 1.5357413583 -5.6324866516 SOLV 296 0.0000000000 1535 299 SWM4 OM 5.2910391392 1.2778797509 -5.3343188006 SOLV 296 0.0000000000 1536 299 SWM4 H1 5.1113381873 1.0049918629 -4.5690693988 SOLV 296 0.0000000000 1537 299 SWM4 H2 5.9345278832 1.1119840869 -5.8350831068 SOLV 296 0.0000000000 1538 300 SWM4 OH2 7.2710505865 0.1403520276 -6.7713124347 SOLV 297 0.0000000000 1539 300 SWM4 DOH2 7.2276964469 0.1798428980 -6.8776933885 SOLV 297 0.0000000000 1540 300 SWM4 OM 7.3952025855 -0.0188600863 -6.6409151127 SOLV 297 0.0000000000 1541 300 SWM4 H1 7.0521213613 -0.7759087422 -6.6017144222 SOLV 297 0.0000000000 1542 300 SWM4 H2 8.0952691339 0.2803913144 -6.3051730332 SOLV 297 0.0000000000 1543 301 SWM4 OH2 9.8083006412 0.6102820310 -5.9225123925 SOLV 298 0.0000000000 1544 301 SWM4 DOH2 9.8726587168 0.5998302734 -5.8392319825 SOLV 298 0.0000000000 1545 301 SWM4 OM 9.8651339075 0.4210979391 -5.7856000456 SOLV 298 0.0000000000 1546 301 SWM4 H1 10.0208703714 -0.2778153144 -6.2094220554 SOLV 298 0.0000000000 1547 301 SWM4 H2 9.8728102474 0.5760512555 -4.9681143934 SOLV 298 0.0000000000 1548 302 SWM4 OH2 5.6434206026 -15.0916280428 -8.9561924952 SOLV 299 0.0000000000 1549 302 SWM4 DOH2 5.6774431246 -15.0410439193 -8.9690625366 SOLV 299 0.0000000000 1550 302 SWM4 OM 5.5928274179 -15.3031616180 -9.0584639154 SOLV 299 0.0000000000 1551 302 SWM4 H1 4.8664016912 -15.3261379941 -9.4636015119 SOLV 299 0.0000000000 1552 302 SWM4 H2 6.1737804391 -15.8884184750 -8.9473925013 SOLV 299 0.0000000000 1553 303 SWM4 OH2 4.4797606088 -15.2938179896 -13.1525824931 SOLV 300 0.0000000000 1554 303 SWM4 DOH2 4.5017350245 -15.3345854181 -13.1676646101 SOLV 300 0.0000000000 1555 303 SWM4 OM 4.4398267200 -15.0580455595 -13.1767143174 SOLV 300 0.0000000000 1556 303 SWM4 H1 4.9188304559 -14.6827684974 -13.7442325113 SOLV 300 0.0000000000 1557 303 SWM4 H2 3.8460016490 -14.7554077279 -12.6785827267 SOLV 300 0.0000000000 1558 304 SWM4 OH2 10.2226805803 -15.1649179667 -9.1428823531 SOLV 301 0.0000000000 1559 304 SWM4 DOH2 10.1892104381 -15.2148125524 -9.1643217801 SOLV 301 0.0000000000 1560 304 SWM4 OM 10.3741435085 -15.1293896300 -8.9596821506 SOLV 301 0.0000000000 1561 304 SWM4 H1 11.0970205513 -14.7764881056 -9.1724527486 SOLV 301 0.0000000000 1562 304 SWM4 H2 10.0867608498 -15.3801381628 -8.2201640655 SOLV 301 0.0000000000 1563 305 SWM4 OH2 15.7795205862 -15.1349379246 -7.4937124343 SOLV 302 0.0000000000 1564 305 SWM4 DOH2 15.7804769538 -15.1155933303 -7.5461991815 SOLV 302 0.0000000000 1565 305 SWM4 OM 15.7387189738 -15.3016043744 -7.6620075738 SOLV 302 0.0000000000 1566 305 SWM4 H1 15.8556804662 -15.0397778439 -8.4431128193 SOLV 302 0.0000000000 1567 305 SWM4 H2 15.5044401027 -16.0426480306 -7.3648029815 SOLV 302 0.0000000000 1568 306 SWM4 OH2 4.3807105691 0.6544020251 -12.2550723857 SOLV 303 0.0000000000 1569 306 SWM4 DOH2 4.4261996425 0.6596373093 -12.2770126704 SOLV 303 0.0000000000 1570 306 SWM4 OM 4.2409679248 0.8338051333 -12.3328683147 SOLV 303 0.0000000000 1571 306 SWM4 H1 3.6957003573 0.6162894330 -12.9225624978 SOLV 303 0.0000000000 1572 306 SWM4 H2 4.3844300327 1.5671621179 -11.9668619933 SOLV 303 0.0000000000 1573 307 SWM4 OH2 6.3406705788 -13.3776680032 -14.7101724440 SOLV 304 0.0000000000 1574 307 SWM4 DOH2 6.3662766199 -13.3924459300 -14.7708709037 SOLV 304 0.0000000000 1575 307 SWM4 OM 6.5693688469 -13.4461398399 -14.6823445460 SOLV 304 0.0000000000 1576 307 SWM4 H1 6.8320108456 -14.0074281390 -15.2376218593 SOLV 304 0.0000000000 1577 307 SWM4 H2 6.9643004460 -13.0817281955 -14.0470542411 SOLV 304 0.0000000000 1578 308 SWM4 OH2 11.3666805642 -13.0845179513 -12.2531224556 SOLV 305 0.0000000000 1579 308 SWM4 DOH2 11.3708306874 -13.1290485355 -12.3150240856 SOLV 305 0.0000000000 1580 308 SWM4 OM 11.3922688676 -13.0461428192 -12.0172447581 SOLV 305 0.0000000000 1581 308 SWM4 H1 11.5448102119 -13.7311982494 -11.5702630542 SOLV 305 0.0000000000 1582 308 SWM4 H2 11.3133006848 -12.2507482365 -11.7860136415 SOLV 305 0.0000000000 1583 309 SWM4 OH2 13.2450605246 1.8638920254 -13.8574523769 SOLV 306 0.0000000000 1584 309 SWM4 DOH2 13.2474685535 1.8595546546 -13.7841501044 SOLV 306 0.0000000000 1585 309 SWM4 OM 13.3720871348 1.8490296365 -14.0609447549 SOLV 306 0.0000000000 1586 309 SWM4 H1 14.1110800163 2.2306323813 -14.0356312279 SOLV 306 0.0000000000 1587 309 SWM4 H2 12.9983413262 1.4246922158 -14.6713718359 SOLV 306 0.0000000000 1588 310 SWM4 OH2 5.6012206076 -14.5774379306 0.5614275602 SOLV 307 0.0000000000 1589 310 SWM4 DOH2 5.5323506988 -14.5824197384 0.6097952844 SOLV 307 0.0000000000 1590 310 SWM4 OM 5.7133507083 -14.7285501130 0.7109523111 SOLV 307 0.0000000000 1591 310 SWM4 H1 5.2350409869 -15.3431769114 1.0038969196 SOLV 307 0.0000000000 1592 310 SWM4 H2 6.5140688820 -14.5484164934 0.8479371495 SOLV 307 0.0000000000 1593 311 SWM4 OH2 7.5743006149 -15.2269979782 2.0971375630 SOLV 308 0.0000000000 1594 311 SWM4 DOH2 7.5477151784 -15.2313479527 2.1492634608 SOLV 308 0.0000000000 1595 311 SWM4 OM 7.6792521361 -15.4354729119 2.1544877245 SOLV 308 0.0000000000 1596 311 SWM4 H1 8.4726616781 -15.5009788631 1.9124776822 SOLV 308 0.0000000000 1597 311 SWM4 H2 7.1876114143 -15.9693972845 2.5613972795 SOLV 308 0.0000000000 1598 312 SWM4 OH2 -4.1343194455 12.9206020199 -8.9974424741 SOLV 309 0.0000000000 1599 312 SWM4 DOH2 -4.1934810501 12.9187686183 -8.9857272736 SOLV 309 0.0000000000 1600 312 SWM4 OM -4.2469531861 13.0577124872 -9.1595535201 SOLV 309 0.0000000000 1601 312 SWM4 H1 -4.0452091460 13.8644229412 -9.1297321205 SOLV 309 0.0000000000 1602 312 SWM4 H2 -4.7725585537 12.6452426482 -9.6555005727 SOLV 309 0.0000000000 1603 313 SWM4 OH2 -12.8326894578 11.7898820507 -3.9856324493 SOLV 310 0.0000000000 1604 313 SWM4 DOH2 -12.8772744056 11.7954686410 -3.9815603846 SOLV 310 0.0000000000 1605 313 SWM4 OM -12.6800895029 11.7895109023 -3.7999476381 SOLV 310 0.0000000000 1606 313 SWM4 H1 -12.7914805580 11.1642122947 -3.2623921490 SOLV 310 0.0000000000 1607 313 SWM4 H2 -12.1299194647 12.4137427000 -3.8035928219 SOLV 310 0.0000000000 1608 314 SWM4 OH2 -1.4951694201 15.1147120249 -7.2771124258 SOLV 311 0.0000000000 1609 314 SWM4 DOH2 -1.4609491230 15.1340275167 -7.3347395211 SOLV 311 0.0000000000 1610 314 SWM4 OM -1.5882426927 15.1147777562 -7.0555204151 SOLV 311 0.0000000000 1611 314 SWM4 H1 -1.9359001945 14.3943119724 -6.8265531123 SOLV 311 0.0000000000 1612 314 SWM4 H2 -1.5081995040 15.8354326206 -6.6473431897 SOLV 311 0.0000000000 1613 315 SWM4 OH2 -15.2993294092 9.9000320060 -10.0578424154 SOLV 312 0.0000000000 1614 315 SWM4 DOH2 -15.2894630259 9.8770514184 -10.0707488823 SOLV 312 0.0000000000 1615 315 SWM4 OM -15.5061935029 9.9546514620 -10.1673397518 SOLV 312 0.0000000000 1616 315 SWM4 H1 -15.7469892508 10.7459019112 -10.0761922155 SOLV 312 0.0000000000 1617 315 SWM4 H2 -15.8602099702 9.3204523838 -10.5733332736 SOLV 312 0.0000000000 1618 316 SWM4 OH2 -14.5887193676 12.0619920229 -7.9320424117 SOLV 313 0.0000000000 1619 316 SWM4 DOH2 -14.6754615465 12.1295413021 -7.9535159311 SOLV 313 0.0000000000 1620 316 SWM4 OM -14.3936320850 11.9224787789 -7.9476191693 SOLV 313 0.0000000000 1621 316 SWM4 H1 -14.3753697156 11.2921529411 -7.4047427427 SOLV 313 0.0000000000 1622 316 SWM4 H2 -13.8509592678 12.1516620411 -8.5352835051 SOLV 313 0.0000000000 1623 317 SWM4 OH2 1.8512305882 6.2093419936 -4.3119024610 SOLV 314 0.0000000000 1624 317 SWM4 DOH2 1.7281430579 6.1397063080 -4.3149462423 SOLV 314 0.0000000000 1625 317 SWM4 OM 1.9486039875 6.4290622916 -4.3092318618 SOLV 314 0.0000000000 1626 317 SWM4 H1 1.9004488921 6.8194613283 -3.5759916775 SOLV 314 0.0000000000 1627 317 SWM4 H2 2.2767396297 6.6704320646 -5.0347933907 SOLV 314 0.0000000000 1628 318 SWM4 OH2 -3.6710494215 9.0020520006 -4.8450424148 SOLV 315 0.0000000000 1629 318 SWM4 DOH2 -3.7807886130 9.0633710041 -4.6639906314 SOLV 315 0.0000000000 1630 318 SWM4 OM -3.6635646501 8.8504070674 -5.0313579219 SOLV 315 0.0000000000 1631 318 SWM4 H1 -3.5284586408 8.0557538777 -4.8248797790 SOLV 315 0.0000000000 1632 318 SWM4 H2 -3.7771495956 9.2090343847 -5.7735500763 SOLV 315 0.0000000000 1633 319 SWM4 OH2 -10.5162193633 7.1036920078 -7.5725624269 SOLV 316 0.0000000000 1634 319 SWM4 DOH2 -10.5188937735 7.0935268188 -7.4671188766 SOLV 316 0.0000000000 1635 319 SWM4 OM -10.6012346369 7.1667271770 -7.7883509715 SOLV 316 0.0000000000 1636 319 SWM4 H1 -10.4731096520 7.9635411019 -7.9909320702 SOLV 316 0.0000000000 1637 319 SWM4 H2 -10.9738098661 6.5511625573 -8.2062418730 SOLV 316 0.0000000000 1638 320 SWM4 OH2 -2.7939494079 7.2342520081 -9.1717324229 SOLV 317 0.0000000000 1639 320 SWM4 DOH2 -2.8540887860 7.3170090150 -9.2324595985 SOLV 317 0.0000000000 1640 320 SWM4 OM -2.5567592831 7.2730639755 -9.1713429342 SOLV 317 0.0000000000 1641 320 SWM4 H1 -2.1475214840 6.9055718234 -8.5469746515 SOLV 317 0.0000000000 1642 320 SWM4 H2 -2.2840123410 7.7521505406 -9.7945914062 SOLV 317 0.0000000000 1643 321 SWM4 OH2 -13.8960693759 9.5002719603 -6.8104224206 SOLV 318 0.0000000000 1644 321 SWM4 DOH2 -13.9261922857 9.5448742888 -6.8359553521 SOLV 318 0.0000000000 1645 321 SWM4 OM -13.7570852980 9.3312714929 -6.9098601631 SOLV 318 0.0000000000 1646 321 SWM4 H1 -13.2424102764 8.9504427177 -6.3784126842 SOLV 318 0.0000000000 1647 321 SWM4 H2 -13.8721390326 9.2261727257 -7.7272206615 SOLV 318 0.0000000000 1648 322 SWM4 OH2 -8.7396194221 11.0504019867 -7.5952724537 SOLV 319 0.0000000000 1649 322 SWM4 DOH2 -8.7213472302 11.0772646386 -7.5454899832 SOLV 319 0.0000000000 1650 322 SWM4 OM -8.7334702582 10.8111171458 -7.5735796260 SOLV 319 0.0000000000 1651 322 SWM4 H1 -8.1235214654 10.5239432451 -7.0858740364 SOLV 319 0.0000000000 1652 322 SWM4 H2 -9.3257386157 10.4102725562 -7.9989119014 SOLV 319 0.0000000000 1653 323 SWM4 OH2 2.2426905984 7.6872619954 -2.0759224280 SOLV 320 0.0000000000 1654 323 SWM4 DOH2 2.2978824594 7.6296996582 -2.0376114515 SOLV 320 0.0000000000 1655 323 SWM4 OM 2.1046331907 7.7817904241 -1.9033819268 SOLV 320 0.0000000000 1656 323 SWM4 H1 1.5541514510 8.3453334614 -2.1712634704 SOLV 320 0.0000000000 1657 323 SWM4 H2 2.2581493971 7.4900510210 -1.1393836825 SOLV 320 0.0000000000 1658 324 SWM4 OH2 -11.7060294045 6.0215320239 -3.4984824596 SOLV 321 0.0000000000 1659 324 SWM4 DOH2 -11.6403247921 5.9406690088 -3.5408721084 SOLV 321 0.0000000000 1660 324 SWM4 OM -11.8879147688 6.1767254277 -3.5229448034 SOLV 321 0.0000000000 1661 324 SWM4 H1 -11.9248577255 6.5515885871 -4.2648820772 SOLV 321 0.0000000000 1662 324 SWM4 H2 -12.3739375667 6.2480819118 -2.8513432049 SOLV 321 0.0000000000 1663 325 SWM4 OH2 -9.1368894335 13.6971020171 -3.2111124245 SOLV 322 0.0000000000 1664 325 SWM4 DOH2 -9.1411278311 13.6664772587 -3.1798946209 SOLV 322 0.0000000000 1665 325 SWM4 OM -9.1422507503 13.9334152472 -3.2546211420 SOLV 322 0.0000000000 1666 325 SWM4 H1 -9.8769782218 14.2952506002 -3.1075925941 SOLV 322 0.0000000000 1667 325 SWM4 H2 -8.4229387232 14.2510603342 -3.5267518991 SOLV 322 0.0000000000 1668 326 SWM4 OH2 -1.0301094221 6.5251820383 -7.1911424603 SOLV 323 0.0000000000 1669 326 SWM4 DOH2 -1.0559053836 6.5049356645 -7.2069767187 SOLV 323 0.0000000000 1670 326 SWM4 OM -0.9397477174 6.4650421415 -6.9767044240 SOLV 323 0.0000000000 1671 326 SWM4 H1 -1.2453079387 5.7595226388 -6.6585424328 SOLV 323 0.0000000000 1672 326 SWM4 H2 -0.3743699113 6.9976411221 -6.6782915952 SOLV 323 0.0000000000 1673 327 SWM4 OH2 -12.1122993311 7.9137120113 -5.5462624444 SOLV 324 0.0000000000 1674 327 SWM4 DOH2 -12.1672240769 7.8888035619 -5.5442993806 SOLV 324 0.0000000000 1675 327 SWM4 OM -11.8814014195 7.9465836482 -5.6043243360 SOLV 324 0.0000000000 1676 327 SWM4 H1 -11.4986692125 8.5464721848 -5.1730232438 SOLV 324 0.0000000000 1677 327 SWM4 H2 -11.6002303534 7.4412109018 -6.2025712638 SOLV 324 0.0000000000 1678 328 SWM4 OH2 -14.6083693499 15.3321920473 -11.6420324478 SOLV 325 0.0000000000 1679 328 SWM4 DOH2 -14.6404259294 15.3535773996 -11.7080906009 SOLV 325 0.0000000000 1680 328 SWM4 OM -14.6547952092 15.5510457026 -11.7298583319 SOLV 325 0.0000000000 1681 328 SWM4 H1 -14.8802789425 15.5612920201 -12.5307412014 SOLV 325 0.0000000000 1682 328 SWM4 H2 -14.5628001176 16.1700737250 -11.1815026947 SOLV 325 0.0000000000 1683 329 SWM4 OH2 -0.6826994114 5.2403120686 -3.5117924403 SOLV 326 0.0000000000 1684 329 SWM4 DOH2 -0.7594402203 5.2809818012 -3.5069124020 SOLV 326 0.0000000000 1685 329 SWM4 OM -0.6935052087 5.4506806216 -3.6275246294 SOLV 326 0.0000000000 1686 329 SWM4 H1 -1.4187806951 5.8510239874 -3.5496629282 SOLV 326 0.0000000000 1687 329 SWM4 H2 0.0006999469 5.6552121345 -4.0381518988 SOLV 326 0.0000000000 1688 330 SWM4 OH2 -7.6795594348 3.3270420338 -6.0459924628 SOLV 327 0.0000000000 1689 330 SWM4 DOH2 -7.6030481612 3.3297734602 -6.0481045826 SOLV 327 0.0000000000 1690 330 SWM4 OM -7.8790474106 3.2007349437 -6.0010844603 SOLV 327 0.0000000000 1691 330 SWM4 H1 -7.7971387015 2.3786440474 -6.1001617124 SOLV 327 0.0000000000 1692 330 SWM4 H2 -8.5345488653 3.6596523851 -5.7728820987 SOLV 327 0.0000000000 1693 331 SWM4 OH2 0.1143905888 15.2026519923 -1.3180124431 SOLV 328 0.0000000000 1694 331 SWM4 DOH2 0.1252157066 15.2221200859 -1.1956552517 SOLV 328 0.0000000000 1695 331 SWM4 OM 0.1773426836 15.2602567588 -1.5426998046 SOLV 328 0.0000000000 1696 331 SWM4 H1 0.2540213616 14.6109016790 -2.0573116247 SOLV 328 0.0000000000 1697 331 SWM4 H2 0.2816708224 16.0752430927 -1.6741332736 SOLV 328 0.0000000000 1698 332 SWM4 OH2 -5.3591494017 10.6220320139 -14.5069124637 SOLV 329 0.0000000000 1699 332 SWM4 DOH2 -5.3919546999 10.5784539451 -14.5553286934 SOLV 329 0.0000000000 1700 332 SWM4 OM -5.1533629244 10.4978681329 -14.5078702481 SOLV 329 0.0000000000 1701 332 SWM4 H1 -4.6581594163 10.6447210411 -13.8555128279 SOLV 329 0.0000000000 1702 332 SWM4 H2 -5.0568599092 9.9940011244 -15.1629817851 SOLV 329 0.0000000000 1703 333 SWM4 OH2 1.9563205919 11.5424519540 -3.2519724538 SOLV 330 0.0000000000 1704 333 SWM4 DOH2 1.9054571879 11.4378264249 -3.2330433598 SOLV 330 0.0000000000 1705 333 SWM4 OM 1.9178497735 11.7280067692 -3.3998073417 SOLV 330 0.0000000000 1706 333 SWM4 H1 1.3037311589 12.2370111747 -3.1628816995 SOLV 330 0.0000000000 1707 333 SWM4 H2 2.4213503061 11.7525418860 -4.0618146240 SOLV 330 0.0000000000 1708 334 SWM4 OH2 -2.0072994052 12.3739320152 -10.5938224401 SOLV 331 0.0000000000 1709 334 SWM4 DOH2 -2.0066435924 12.4411604405 -10.6143881272 SOLV 331 0.0000000000 1710 334 SWM4 OM -2.0656915626 12.2743773017 -10.3830028646 SOLV 331 0.0000000000 1711 334 SWM4 H1 -2.7391990472 12.6023015455 -10.0207632481 SOLV 331 0.0000000000 1712 334 SWM4 H2 -1.5600794737 11.6602023674 -10.1390709424 SOLV 331 0.0000000000 1713 335 SWM4 OH2 -2.1099494149 10.5481920220 -1.5261224358 SOLV 332 0.0000000000 1714 335 SWM4 DOH2 -2.0855876944 10.4391439895 -1.4116030930 SOLV 332 0.0000000000 1715 335 SWM4 OM -2.2168796518 10.7620597662 -1.5504574538 SOLV 332 0.0000000000 1716 335 SWM4 H1 -2.0300408562 11.3116307335 -0.9542752529 SOLV 332 0.0000000000 1717 335 SWM4 H2 -2.7111795679 10.8274307618 -2.2166114300 SOLV 332 0.0000000000 1718 336 SWM4 OH2 -10.3619293629 13.0045520147 -8.7113224766 SOLV 333 0.0000000000 1719 336 SWM4 DOH2 -10.3694443626 12.9653312344 -8.7029590698 SOLV 333 0.0000000000 1720 336 SWM4 OM -10.3090242750 12.7909755951 -8.8080271490 SOLV 333 0.0000000000 1721 336 SWM4 H1 -10.6924081978 12.6338927615 -9.5296204674 SOLV 333 0.0000000000 1722 336 SWM4 H2 -9.7735194129 12.3339530482 -8.3644930578 SOLV 333 0.0000000000 1723 337 SWM4 OH2 -9.9953793673 11.7731119845 -5.0778224417 SOLV 334 0.0000000000 1724 337 SWM4 DOH2 -9.9915126915 11.7054838545 -5.0451351893 SOLV 334 0.0000000000 1725 337 SWM4 OM -9.8140312051 11.9287761104 -5.1032624917 SOLV 334 0.0000000000 1726 337 SWM4 H1 -9.4301286896 11.8945324642 -5.8407027557 SOLV 334 0.0000000000 1727 337 SWM4 H2 -9.6764903109 12.4106113394 -4.4389717382 SOLV 334 0.0000000000 1728 338 SWM4 OH2 -3.1363494049 11.5362220085 -12.9087024923 SOLV 335 0.0000000000 1729 338 SWM4 DOH2 -3.1812848754 11.5014413300 -12.9358311762 SOLV 335 0.0000000000 1730 338 SWM4 OM -2.9325602033 11.6635497692 -12.9038763760 SOLV 335 0.0000000000 1731 338 SWM4 H1 -2.5567996887 11.6862525387 -12.1618136461 SOLV 335 0.0000000000 1732 338 SWM4 H2 -2.7223492330 12.0069628181 -13.6320629479 SOLV 335 0.0000000000 1733 339 SWM4 OH2 -12.1953193721 12.3704920397 -1.1320624383 SOLV 336 0.0000000000 1734 339 SWM4 DOH2 -12.0894654815 12.3369923773 -1.1528484249 SOLV 336 0.0000000000 1735 339 SWM4 OM -12.3636084462 12.5250320414 -1.0574844321 SOLV 336 0.0000000000 1736 339 SWM4 H1 -12.1249986154 13.0211709542 -0.4335633691 SOLV 336 0.0000000000 1737 339 SWM4 H2 -13.0860994006 12.4732418943 -1.4669713017 SOLV 336 0.0000000000 1738 340 SWM4 OH2 0.5624905911 3.2862620205 -13.0957324614 SOLV 337 0.0000000000 1739 340 SWM4 DOH2 0.6413815670 3.2024609963 -13.1002720414 SOLV 337 0.0000000000 1740 340 SWM4 OM 0.4295579043 3.4852971134 -13.1176326105 SOLV 337 0.0000000000 1741 340 SWM4 H1 -0.3374403609 3.4251617529 -12.8006731904 SOLV 337 0.0000000000 1742 340 SWM4 H2 0.8143327319 4.1177213146 -13.4975621835 SOLV 337 0.0000000000 1743 341 SWM4 OH2 -11.3716594291 12.0739819915 -11.1220424165 SOLV 338 0.0000000000 1744 341 SWM4 DOH2 -11.4067801757 12.0733071012 -11.0753635417 SOLV 338 0.0000000000 1745 341 SWM4 OM -11.5698711457 12.0962962796 -11.2561314543 SOLV 338 0.0000000000 1746 341 SWM4 H1 -11.6635292087 12.8421507289 -11.6129118747 SOLV 338 0.0000000000 1747 341 SWM4 H2 -12.0461394270 11.4146025896 -11.2849024224 SOLV 338 0.0000000000 1748 342 SWM4 OH2 -15.2786494980 14.4369019712 -2.3070624496 SOLV 339 0.0000000000 1749 342 SWM4 DOH2 -15.2794811698 14.4711679294 -2.3646737071 SOLV 339 0.0000000000 1750 342 SWM4 OM -15.3803433552 14.2453774433 -2.4107074053 SOLV 339 0.0000000000 1751 342 SWM4 H1 -15.7798089892 14.4088415045 -3.1220930093 SOLV 339 0.0000000000 1752 342 SWM4 H2 -15.2732791430 13.5312212689 -1.9973329254 SOLV 339 0.0000000000 1753 343 SWM4 OH2 -0.1785494103 9.3765020078 0.7395475589 SOLV 340 0.0000000000 1754 343 SWM4 DOH2 -0.1899216927 9.3734375154 0.6675012200 SOLV 340 0.0000000000 1755 343 SWM4 OM -0.2537759769 9.2893601696 0.5285666729 SOLV 340 0.0000000000 1756 343 SWM4 H1 -0.5858680803 9.8570610068 0.0188779252 SOLV 340 0.0000000000 1757 343 SWM4 H2 -0.1379810048 8.4711022364 0.4316272800 SOLV 340 0.0000000000 1758 344 SWM4 OH2 -13.0295994321 15.7604419715 -1.2637824535 SOLV 341 0.0000000000 1759 344 SWM4 DOH2 -12.8826031446 15.7597751380 -1.2485068800 SOLV 341 0.0000000000 1760 344 SWM4 OM -13.1607491720 15.6094657389 -1.1304724952 SOLV 341 0.0000000000 1761 344 SWM4 H1 -12.8134676250 15.3990023244 -0.4042025500 SOLV 341 0.0000000000 1762 344 SWM4 H2 -13.8851283342 15.3858234913 -1.4734334884 SOLV 341 0.0000000000 1763 345 SWM4 OH2 -10.4107994319 4.2304920139 -5.2683624652 SOLV 342 0.0000000000 1764 345 SWM4 DOH2 -10.3193744316 4.1582959102 -5.1827731719 SOLV 342 0.0000000000 1765 345 SWM4 OM -10.5921299256 4.3881879458 -5.2642498780 SOLV 342 0.0000000000 1766 345 SWM4 H1 -11.2724270735 4.1433125652 -5.6760727691 SOLV 342 0.0000000000 1767 345 SWM4 H2 -10.4332296007 5.0865015350 -4.8406018423 SOLV 342 0.0000000000 1768 346 SWM4 OH2 -5.7480194358 3.9525320363 -1.8936624372 SOLV 343 0.0000000000 1769 346 SWM4 DOH2 -5.8013244548 3.9643884199 -1.8687897659 SOLV 343 0.0000000000 1770 346 SWM4 OM -5.8531869968 3.8307028517 -1.7151600445 SOLV 343 0.0000000000 1771 346 SWM4 H1 -5.3277099507 3.5372411716 -1.1406016483 SOLV 343 0.0000000000 1772 346 SWM4 H2 -6.6810568347 3.7738639421 -1.7764624009 SOLV 343 0.0000000000 1773 347 SWM4 OH2 -2.4215294130 7.7080520109 -1.0402124386 SOLV 344 0.0000000000 1774 347 SWM4 DOH2 -2.3797757608 7.6411393603 -1.1244678929 SOLV 344 0.0000000000 1775 347 SWM4 OM -2.5588699179 7.8693809607 -0.9267388894 SOLV 344 0.0000000000 1776 347 SWM4 H1 -2.9355784464 7.5822726097 -0.2426126378 SOLV 344 0.0000000000 1777 347 SWM4 H2 -2.5770586884 8.6203611247 -1.2845926927 SOLV 344 0.0000000000 1778 348 SWM4 OH2 -1.6590394132 12.5690520073 -15.2789124175 SOLV 345 0.0000000000 1779 348 SWM4 DOH2 -1.6166793771 12.5729731783 -15.3198279000 SOLV 345 0.0000000000 1780 348 SWM4 OM -1.4762230392 12.6051725655 -15.4306990633 SOLV 345 0.0000000000 1781 348 SWM4 H1 -1.6169596581 12.3464422753 -16.2089115757 SOLV 345 0.0000000000 1782 348 SWM4 H2 -0.8098290842 12.9677610770 -15.0889229479 SOLV 345 0.0000000000 1783 349 SWM4 OH2 -10.3197894232 9.1959420277 -4.1733424402 SOLV 346 0.0000000000 1784 349 SWM4 DOH2 -10.3512639983 9.0846833415 -4.2025750198 SOLV 346 0.0000000000 1785 349 SWM4 OM -10.4437998684 9.3777149660 -4.0766693933 SOLV 346 0.0000000000 1786 349 SWM4 H1 -10.9615792127 9.1556706720 -3.4643327514 SOLV 346 0.0000000000 1787 349 SWM4 H2 -10.2825886781 10.1224122509 -4.4110410531 SOLV 346 0.0000000000 1788 350 SWM4 OH2 -10.3228793582 9.4169520158 -9.2613424067 SOLV 347 0.0000000000 1789 350 SWM4 DOH2 -10.3685918173 9.3370399907 -9.1661234413 SOLV 347 0.0000000000 1790 350 SWM4 OM -10.4135504537 9.2698227730 -9.4283677543 SOLV 347 0.0000000000 1791 350 SWM4 H1 -11.2155867347 9.0765627672 -9.3199622776 SOLV 347 0.0000000000 1792 350 SWM4 H2 -9.8722197132 9.0400424882 -10.0170201888 SOLV 347 0.0000000000 1793 351 SWM4 OH2 -4.7873294266 9.8329819974 -10.4442624361 SOLV 348 0.0000000000 1794 351 SWM4 DOH2 -4.8034250052 9.8841042591 -10.4302913928 SOLV 348 0.0000000000 1795 351 SWM4 OM -4.7234062832 9.9714054532 -10.6300539646 SOLV 348 0.0000000000 1796 351 SWM4 H1 -5.1962990601 10.6478407843 -10.7357819461 SOLV 348 0.0000000000 1797 351 SWM4 H2 -4.0667086493 9.6929929859 -11.0585510666 SOLV 348 0.0000000000 1798 352 SWM4 OH2 -5.6851693921 10.0086220442 1.0438075527 SOLV 349 0.0000000000 1799 352 SWM4 DOH2 -5.7575582297 9.9574264549 1.0690363770 SOLV 349 0.0000000000 1800 352 SWM4 OM -5.6310765755 9.8392709633 1.2055477027 SOLV 349 0.0000000000 1801 352 SWM4 H1 -6.2477867306 9.3037837659 1.3645897591 SOLV 349 0.0000000000 1802 352 SWM4 H2 -4.8588293738 9.8878133851 1.5115672441 SOLV 349 0.0000000000 1803 353 SWM4 OH2 -3.7825594135 9.2790219969 -7.6302924565 SOLV 350 0.0000000000 1804 353 SWM4 DOH2 -3.8048757786 9.2995257861 -7.5518582967 SOLV 350 0.0000000000 1805 353 SWM4 OM -3.7854905429 9.2322970577 -7.8660334922 SOLV 350 0.0000000000 1806 353 SWM4 H1 -3.9781082545 9.8847016295 -8.3452309933 SOLV 350 0.0000000000 1807 353 SWM4 H2 -3.6013007516 8.4455445266 -8.0646612401 SOLV 350 0.0000000000 1808 354 SWM4 OH2 -12.5697394035 9.5162919915 -2.3061424264 SOLV 351 0.0000000000 1809 354 SWM4 DOH2 -12.5661233183 9.5018104271 -2.3049897835 SOLV 351 0.0000000000 1810 354 SWM4 OM -12.6782347429 9.4308415765 -2.1094379776 SOLV 351 0.0000000000 1811 354 SWM4 H1 -12.6078008594 9.9164534469 -1.4374333642 SOLV 351 0.0000000000 1812 354 SWM4 H2 -13.0606284538 8.6995315289 -2.2158526915 SOLV 351 0.0000000000 1813 355 SWM4 OH2 -9.2039993884 6.8905220372 -15.5075424183 SOLV 352 0.0000000000 1814 355 SWM4 DOH2 -9.1599580881 7.0098623733 -15.4987959395 SOLV 352 0.0000000000 1815 355 SWM4 OM -9.4396882317 6.8754748977 -15.4629323549 SOLV 352 0.0000000000 1816 355 SWM4 H1 -9.6349276199 6.4455328085 -14.7778030256 SOLV 352 0.0000000000 1817 355 SWM4 H2 -9.9221291025 7.2621518300 -16.0197936432 SOLV 352 0.0000000000 1818 356 SWM4 OH2 -15.9616594568 6.6324720056 -8.4556724357 SOLV 353 0.0000000000 1819 356 SWM4 DOH2 -15.9765330528 6.6953103521 -8.4985408522 SOLV 353 0.0000000000 1820 356 SWM4 OM -15.7400927375 6.5393655846 -8.4579329912 SOLV 353 0.0000000000 1821 356 SWM4 H1 -15.3308893527 6.6036822921 -7.7362831353 SOLV 353 0.0000000000 1822 356 SWM4 H2 -15.5122297285 6.2073414038 -9.1860827335 SOLV 353 0.0000000000 1823 357 SWM4 OH2 -14.6874494588 7.3786720423 -13.0316324810 SOLV 354 0.0000000000 1824 357 SWM4 DOH2 -14.7495571399 7.3448694172 -13.0066221285 SOLV 354 0.0000000000 1825 357 SWM4 OM -14.7373314801 7.6086640107 -13.0804291342 SOLV 354 0.0000000000 1826 357 SWM4 H1 -14.2132797308 7.9696624237 -13.6165420221 SOLV 354 0.0000000000 1827 357 SWM4 H2 -15.4048095127 7.9089618581 -12.6846213733 SOLV 354 0.0000000000 1828 358 SWM4 OH2 -4.5186393828 10.9171520255 -2.9590524180 SOLV 355 0.0000000000 1829 358 SWM4 DOH2 -4.4843593353 10.9780727823 -2.9294096951 SOLV 355 0.0000000000 1830 358 SWM4 OM -4.5425536243 10.6780276354 -2.9554034650 SOLV 355 0.0000000000 1831 358 SWM4 H1 -4.1951589286 10.2861230566 -3.6020024268 SOLV 355 0.0000000000 1832 358 SWM4 H2 -4.9587089547 10.3823741864 -2.2983124229 SOLV 355 0.0000000000 1833 359 SWM4 OH2 -7.7413494457 6.8447020207 -8.1749324781 SOLV 356 0.0000000000 1834 359 SWM4 DOH2 -7.7755554858 6.8693797941 -8.1528388625 SOLV 356 0.0000000000 1835 359 SWM4 OM -7.8245436961 6.8439289398 -7.9494467037 SOLV 356 0.0000000000 1836 359 SWM4 H1 -8.6522387705 6.9013827466 -7.8863317341 SOLV 356 0.0000000000 1837 359 SWM4 H2 -7.2360612497 6.7842524104 -7.3642126326 SOLV 356 0.0000000000 1838 360 SWM4 OH2 -12.9130094600 8.4733320326 -9.3481724223 SOLV 357 0.0000000000 1839 360 SWM4 DOH2 -12.8077480490 8.5178398670 -9.3401824934 SOLV 357 0.0000000000 1840 360 SWM4 OM -13.0345823871 8.3211069105 -9.4889317827 SOLV 357 0.0000000000 1841 360 SWM4 H1 -13.8022088881 8.5728812575 -9.6882120641 SOLV 357 0.0000000000 1842 360 SWM4 H2 -12.6165186216 7.6316352398 -9.6943809644 SOLV 357 0.0000000000 1843 361 SWM4 OH2 -9.2598294034 8.4735920177 -11.6917124626 SOLV 358 0.0000000000 1844 361 SWM4 DOH2 -9.2390827710 8.4662179044 -11.6238017207 SOLV 358 0.0000000000 1845 361 SWM4 OM -9.1128487599 8.6373613047 -11.7883663876 SOLV 358 0.0000000000 1846 361 SWM4 H1 -8.3282804144 8.6025920407 -11.5134019621 SOLV 358 0.0000000000 1847 361 SWM4 H2 -9.4747985377 9.1430219872 -12.3412434976 SOLV 358 0.0000000000 1848 362 SWM4 OH2 -10.5858093459 9.6678119958 -14.1251023991 SOLV 359 0.0000000000 1849 362 SWM4 DOH2 -10.6270890167 9.6002194186 -14.0730346539 SOLV 359 0.0000000000 1850 362 SWM4 OM -10.5261203566 9.6298346685 -14.3547992651 SOLV 359 0.0000000000 1851 362 SWM4 H1 -11.1282998230 9.2881924871 -14.8163425516 SOLV 359 0.0000000000 1852 362 SWM4 H2 -9.7523193164 9.8622822006 -14.5536929266 SOLV 359 0.0000000000 1853 363 SWM4 OH2 -6.4213793995 9.6320020167 -6.2879724027 SOLV 360 0.0000000000 1854 363 SWM4 DOH2 -6.4235740067 9.7125079565 -6.2754835189 SOLV 360 0.0000000000 1855 363 SWM4 OM -6.3359113640 9.4129070818 -6.2383914541 SOLV 360 0.0000000000 1856 363 SWM4 H1 -5.8570391805 9.0856647842 -6.8350112655 SOLV 360 0.0000000000 1857 363 SWM4 H2 -6.5690405403 9.1101947576 -5.4992129519 SOLV 360 0.0000000000 1858 364 SWM4 OH2 -11.4194094072 5.7686120107 -9.8694924195 SOLV 361 0.0000000000 1859 364 SWM4 DOH2 -11.4028736804 5.8689508002 -9.7658912135 SOLV 361 0.0000000000 1860 364 SWM4 OM -11.3241633132 5.5838606468 -9.9901605099 SOLV 361 0.0000000000 1861 364 SWM4 H1 -11.7364601564 4.8661422372 -9.9049536094 SOLV 361 0.0000000000 1862 364 SWM4 H2 -10.6379997652 5.7703521625 -10.4223316018 SOLV 361 0.0000000000 1863 365 SWM4 OH2 -7.7947895918 8.0206117498 -3.8739322601 SOLV 362 0.0000000000 1864 365 SWM4 DOH2 -7.8186272948 8.0315242082 -3.8230069818 SOLV 362 0.0000000000 1865 365 SWM4 OM -7.8586640649 8.1703045814 -3.6970770127 SOLV 362 0.0000000000 1866 365 SWM4 H1 -8.6302589559 8.4745610422 -3.7636915393 SOLV 362 0.0000000000 1867 365 SWM4 H2 -7.2707312613 8.2964623226 -3.1219434334 SOLV 362 0.0000000000 1868 366 SWM4 OH2 -0.1006394120 13.3662021063 -3.4025324477 SOLV 363 0.0000000000 1869 366 SWM4 DOH2 -0.0412944961 13.3649729133 -3.3681722485 SOLV 363 0.0000000000 1870 366 SWM4 OM -0.1392890813 13.4830897146 -3.6089521758 SOLV 363 0.0000000000 1871 366 SWM4 H1 0.5412397646 13.8228312494 -3.9463118642 SOLV 363 0.0000000000 1872 366 SWM4 H2 -0.9309496086 13.4794419196 -3.8651222156 SOLV 363 0.0000000000 1873 367 SWM4 OH2 -2.6344994103 8.9146419933 -12.3292924417 SOLV 364 0.0000000000 1874 367 SWM4 DOH2 -2.6955827120 8.8482391334 -12.2982648037 SOLV 364 0.0000000000 1875 367 SWM4 OM -2.4400009870 9.0486021366 -12.3739102135 SOLV 364 0.0000000000 1876 367 SWM4 H1 -1.7426016302 8.7771425318 -12.0101729571 SOLV 364 0.0000000000 1877 367 SWM4 H2 -2.5781396324 9.7052505594 -12.8659414353 SOLV 364 0.0000000000 1878 368 SWM4 OH2 -12.1256994752 13.5283820240 -6.4195024407 SOLV 365 0.0000000000 1879 368 SWM4 DOH2 -12.1767588389 13.5281064122 -6.4118732856 SOLV 365 0.0000000000 1880 368 SWM4 OM -11.9570177228 13.3589477136 -6.4440833008 SOLV 365 0.0000000000 1881 368 SWM4 H1 -11.3809795772 13.5259520350 -7.0208523324 SOLV 365 0.0000000000 1882 368 SWM4 H2 -12.0480396796 12.7047628705 -5.9379925207 SOLV 365 0.0000000000 1883 369 SWM4 OH2 -15.1177294196 11.9890720207 -1.1046524390 SOLV 366 0.0000000000 1884 369 SWM4 DOH2 -15.1080204694 12.0293860761 -1.1445289744 SOLV 366 0.0000000000 1885 369 SWM4 OM -15.1954932202 11.7776959786 -1.0207559000 SOLV 366 0.0000000000 1886 369 SWM4 H1 -14.8948691658 11.5710311845 -0.2729041483 SOLV 366 0.0000000000 1887 369 SWM4 H2 -15.7197181670 11.3765725070 -1.5273729595 SOLV 366 0.0000000000 1888 370 SWM4 OH2 2.2503705912 9.1240520212 -12.6346224631 SOLV 367 0.0000000000 1889 370 SWM4 DOH2 2.2995963567 9.1149213437 -12.5471096316 SOLV 367 0.0000000000 1890 370 SWM4 OM 2.1572456103 9.2295471559 -12.8294664299 SOLV 367 0.0000000000 1891 370 SWM4 H1 1.6960001986 8.7278515773 -13.3068723159 SOLV 367 0.0000000000 1892 370 SWM4 H2 2.3507308064 10.0345700707 -12.9122910297 SOLV 367 0.0000000000 1893 371 SWM4 OH2 2.2135706078 14.9242220661 0.2025275636 SOLV 368 0.0000000000 1894 371 SWM4 DOH2 2.2055708691 14.9457760346 0.2452593637 SOLV 368 0.0000000000 1895 371 SWM4 OM 2.1600747922 14.9696958964 -0.0273332752 SOLV 368 0.0000000000 1896 371 SWM4 H1 1.3624221728 15.1626016252 -0.1648311507 SOLV 368 0.0000000000 1897 371 SWM4 H2 2.8039094324 14.9075429109 -0.5507610089 SOLV 368 0.0000000000 1898 372 SWM4 OH2 -2.2940694014 12.7180420344 -5.1482224312 SOLV 369 0.0000000000 1899 372 SWM4 DOH2 -2.2519560161 12.6993583100 -5.1427294040 SOLV 369 0.0000000000 1900 372 SWM4 OM -2.3919496219 12.5111181607 -5.2214868153 SOLV 369 0.0000000000 1901 372 SWM4 H1 -3.2223800604 12.4862326301 -5.1752934531 SOLV 369 0.0000000000 1902 372 SWM4 H2 -1.8429600306 11.9410239695 -5.4783414773 SOLV 369 0.0000000000 1903 373 SWM4 OH2 -13.9959894155 11.9086119967 -14.4281123875 SOLV 370 0.0000000000 1904 373 SWM4 DOH2 -13.9813489319 11.8728326590 -14.4010520527 SOLV 370 0.0000000000 1905 373 SWM4 OM -14.0463958108 12.1019715667 -14.2945573593 SOLV 370 0.0000000000 1906 373 SWM4 H1 -13.3799994804 12.5353312167 -14.0486318646 SOLV 370 0.0000000000 1907 373 SWM4 H2 -14.8577291628 12.2245916939 -14.1564622067 SOLV 370 0.0000000000 1908 374 SWM4 OH2 -8.3235294022 14.7091919952 -9.4389224256 SOLV 371 0.0000000000 1909 374 SWM4 DOH2 -8.3510796321 14.7503312232 -9.3736836035 SOLV 371 0.0000000000 1910 374 SWM4 OM -8.5248737608 14.8048905004 -9.3491006680 SOLV 371 0.0000000000 1911 374 SWM4 H1 -8.5645298269 15.6346314548 -9.3973926430 SOLV 371 0.0000000000 1912 374 SWM4 H2 -9.0641691249 14.2503237923 -9.0425325206 SOLV 371 0.0000000000 1913 375 SWM4 OH2 -4.2647894056 14.9576220621 -3.4232524544 SOLV 372 0.0000000000 1914 375 SWM4 DOH2 -4.2310273218 14.9662410841 -3.4920861638 SOLV 372 0.0000000000 1915 375 SWM4 OM -4.2330560597 14.7593459225 -3.2911718112 SOLV 372 0.0000000000 1916 375 SWM4 H1 -4.6906601880 14.7297921391 -2.5968526754 SOLV 372 0.0000000000 1917 375 SWM4 H2 -3.6842101685 14.2188021945 -3.6057235273 SOLV 372 0.0000000000 1918 376 SWM4 OH2 -2.0618994033 15.8866720317 -14.3493523795 SOLV 373 0.0000000000 1919 376 SWM4 DOH2 -2.0028257725 15.8948017173 -14.3676586169 SOLV 373 0.0000000000 1920 376 SWM4 OM -2.1840112361 15.7895433361 -14.1665400702 SOLV 373 0.0000000000 1921 376 SWM4 H1 -1.7085893375 15.5066539549 -13.5450040328 SOLV 373 0.0000000000 1922 376 SWM4 H2 -3.0105504689 15.7931517036 -14.2624220331 SOLV 373 0.0000000000 1923 377 SWM4 OH2 -13.4837794357 6.7423420676 -1.5465124347 SOLV 374 0.0000000000 1924 377 SWM4 DOH2 -13.4668387254 6.8240157812 -1.5525857192 SOLV 374 0.0000000000 1925 377 SWM4 OM -13.6871480805 6.6363283103 -1.4746239672 SOLV 374 0.0000000000 1926 377 SWM4 H1 -14.3765463662 7.0808819977 -1.6141128465 SOLV 374 0.0000000000 1927 377 SWM4 H2 -13.5824982162 5.8869519296 -1.1284332594 SOLV 374 0.0000000000 1928 378 SWM4 OH2 -1.1959694054 14.5588719852 -12.1225624306 SOLV 375 0.0000000000 1929 378 SWM4 DOH2 -1.1494915128 14.6323498008 -12.1895088541 SOLV 375 0.0000000000 1930 378 SWM4 OM -1.0626310172 14.4339823570 -11.9663923563 SOLV 375 0.0000000000 1931 378 SWM4 H1 -1.4732103329 13.8308018412 -11.5664525004 SOLV 375 0.0000000000 1932 378 SWM4 H2 -0.2686692213 14.6780723562 -11.9173025600 SOLV 375 0.0000000000 1933 379 SWM4 OH2 -12.5809493643 13.8209920251 -12.9355524271 SOLV 376 0.0000000000 1934 379 SWM4 DOH2 -12.6187362313 13.7410382297 -12.9034715717 SOLV 376 0.0000000000 1935 379 SWM4 OM -12.6144405244 14.0497387173 -12.8698334877 SOLV 376 0.0000000000 1936 379 SWM4 H1 -13.2670175186 14.1732398951 -12.3685828971 SOLV 376 0.0000000000 1937 379 SWM4 H2 -12.0581598724 14.5839514607 -13.1821227188 SOLV 376 0.0000000000 1938 380 SWM4 OH2 -4.7494394107 6.4833720106 -2.6566524300 SOLV 377 0.0000000000 1939 380 SWM4 DOH2 -4.6430139317 6.4918002763 -2.6987960668 SOLV 377 0.0000000000 1940 380 SWM4 OM -4.6842270531 6.3212016265 -2.4916864587 SOLV 377 0.0000000000 1941 380 SWM4 H1 -4.0506507305 6.5572432077 -2.0066839238 SOLV 377 0.0000000000 1942 380 SWM4 H2 -5.1302988311 5.6188727553 -2.5023638157 SOLV 377 0.0000000000 1943 381 SWM4 OH2 -6.7649594386 7.8634220595 -10.7245824327 SOLV 378 0.0000000000 1944 381 SWM4 DOH2 -6.7823956168 7.9536184169 -10.7859283734 SOLV 378 0.0000000000 1945 381 SWM4 OM -6.6485463926 7.9371166859 -10.5276489874 SOLV 378 0.0000000000 1946 381 SWM4 H1 -5.9527005232 8.3677421352 -10.6784131530 SOLV 378 0.0000000000 1947 381 SWM4 H2 -7.0096590411 7.7183929062 -9.8106234932 SOLV 378 0.0000000000 1948 382 SWM4 OH2 -6.2293194393 8.8496920208 -1.5399224432 SOLV 379 0.0000000000 1949 382 SWM4 DOH2 -6.2558639424 8.8417165130 -1.4659283727 SOLV 379 0.0000000000 1950 382 SWM4 OM -6.0704602492 8.8262024575 -1.3610993235 SOLV 379 0.0000000000 1951 382 SWM4 H1 -6.1102893402 9.4232322341 -0.7828843600 SOLV 379 0.0000000000 1952 382 SWM4 H2 -5.5738612130 8.1616328952 -1.4251413557 SOLV 379 0.0000000000 1953 383 SWM4 OH2 -5.8812894195 4.9447220370 -9.7864724142 SOLV 380 0.0000000000 1954 383 SWM4 DOH2 -5.9252810741 4.7876111716 -9.9152678575 SOLV 380 0.0000000000 1955 383 SWM4 OM -5.8172855595 5.1739634695 -9.7530428979 SOLV 380 0.0000000000 1956 383 SWM4 H1 -6.2279400720 5.5617816176 -9.1420413176 SOLV 380 0.0000000000 1957 383 SWM4 H2 -5.2225983436 5.4452917643 -10.2679230166 SOLV 380 0.0000000000 1958 384 SWM4 OH2 -10.2235894047 6.0076620144 -13.0992224314 SOLV 381 0.0000000000 1959 384 SWM4 DOH2 -10.2857514065 6.0552659863 -13.0885628159 SOLV 381 0.0000000000 1960 384 SWM4 OM -10.0581620847 6.1354442846 -12.9806004648 SOLV 381 0.0000000000 1961 384 SWM4 H1 -10.3071095646 6.8959704263 -12.7525830357 SOLV 381 0.0000000000 1962 384 SWM4 H2 -9.3335584129 5.7423323127 -12.8675421418 SOLV 381 0.0000000000 1963 385 SWM4 OH2 -0.0247394109 6.7567220106 -0.7049524416 SOLV 382 0.0000000000 1964 385 SWM4 DOH2 -0.0528660229 6.6590835331 -0.7919949738 SOLV 382 0.0000000000 1965 385 SWM4 OM -0.1438938247 6.8098604722 -0.9068044020 SOLV 382 0.0000000000 1966 385 SWM4 H1 -0.9411581047 7.0188907175 -0.7925829045 SOLV 382 0.0000000000 1967 385 SWM4 H2 0.3107592371 6.7536217320 -1.6014218846 SOLV 382 0.0000000000 1968 386 SWM4 OH2 -1.4226394142 10.5068220838 -6.6092224418 SOLV 383 0.0000000000 1969 386 SWM4 DOH2 -1.4527887040 10.5365971597 -6.6331261810 SOLV 383 0.0000000000 1970 386 SWM4 OM -1.4949325646 10.2800451004 -6.5758809748 SOLV 383 0.0000000000 1971 386 SWM4 H1 -2.2202003668 10.0918422277 -6.9377209706 SOLV 383 0.0000000000 1972 386 SWM4 H2 -0.9775314583 9.8161914378 -6.1181734542 SOLV 383 0.0000000000 1973 387 SWM4 OH2 -13.6491393922 9.0991820082 -14.9228323913 SOLV 384 0.0000000000 1974 387 SWM4 DOH2 -13.6558493471 9.0214341871 -14.9081746122 SOLV 384 0.0000000000 1975 387 SWM4 OM -13.8403910880 9.2435406903 -14.9415160821 SOLV 384 0.0000000000 1976 387 SWM4 H1 -13.6938791344 10.0384911937 -14.7441322828 SOLV 384 0.0000000000 1977 387 SWM4 H2 -14.5368186753 8.8636719089 -15.1926214665 SOLV 384 0.0000000000 1978 388 SWM4 OH2 -12.8409394285 3.8808420214 -6.2497324586 SOLV 385 0.0000000000 1979 388 SWM4 DOH2 -12.6759047339 3.9506604199 -6.1795118293 SOLV 385 0.0000000000 1980 388 SWM4 OM -12.9787104694 3.7306572223 -6.3771267676 SOLV 385 0.0000000000 1981 388 SWM4 H1 -13.0699586204 3.9400927506 -7.1772318702 SOLV 385 0.0000000000 1982 388 SWM4 H2 -13.2835985471 3.0893917533 -5.9433214698 SOLV 385 0.0000000000 1983 389 SWM4 OH2 -10.3739194185 14.5879019678 -15.6724624513 SOLV 386 0.0000000000 1984 389 SWM4 DOH2 -10.3791266015 14.6076330943 -15.7059254427 SOLV 386 0.0000000000 1985 389 SWM4 OM -10.2267849327 14.4006819854 -15.7051081484 SOLV 386 0.0000000000 1986 389 SWM4 H1 -10.3095098362 13.7938621807 -15.1418219324 SOLV 386 0.0000000000 1987 389 SWM4 H2 -9.7209995835 14.4691814628 -16.3622614208 SOLV 386 0.0000000000 1988 390 SWM4 OH2 -8.0596793771 14.2141420714 1.6277175613 SOLV 387 0.0000000000 1989 390 SWM4 DOH2 -8.1552345600 14.2296321723 1.6272545540 SOLV 387 0.0000000000 1990 390 SWM4 OM -8.0959439319 14.0766716809 1.4339328947 SOLV 387 0.0000000000 1991 390 SWM4 H1 -8.3882994287 14.4849516738 0.7704580679 SOLV 387 0.0000000000 1992 390 SWM4 H2 -7.9078601363 13.2731219427 1.5402165755 SOLV 387 0.0000000000 1993 391 SWM4 OH2 -5.0215794265 15.6350720647 -15.9366624195 SOLV 388 0.0000000000 1994 391 SWM4 DOH2 -5.0231287129 15.6347757282 -15.9323690232 SOLV 388 0.0000000000 1995 391 SWM4 OM -5.1190150591 15.4822264706 -15.7788327343 SOLV 388 0.0000000000 1996 391 SWM4 H1 -5.2901691780 15.8152821552 -15.0357727861 SOLV 388 0.0000000000 1997 391 SWM4 H2 -5.2280196143 14.7096910538 -16.0680817125 SOLV 388 0.0000000000 1998 392 SWM4 OH2 -2.3251594136 14.1298719761 -0.9890524392 SOLV 389 0.0000000000 1999 392 SWM4 DOH2 -2.3518549794 14.0702552049 -0.9815634728 SOLV 389 0.0000000000 2000 392 SWM4 OM -2.3275881084 14.3699272666 -1.0005983363 SOLV 389 0.0000000000 2001 392 SWM4 H1 -1.5796798938 14.7182407449 -1.1086520941 SOLV 389 0.0000000000 2002 392 SWM4 H2 -3.0824796720 14.7118413673 -0.9257422802 SOLV 389 0.0000000000 2003 393 SWM4 OH2 -13.8826393871 11.4446619937 1.6150075530 SOLV 390 0.0000000000 2004 393 SWM4 DOH2 -13.8945364262 11.4395409312 1.6622092984 SOLV 390 0.0000000000 2005 393 SWM4 OM -13.8523069139 11.2717070854 1.7791178608 SOLV 390 0.0000000000 2006 393 SWM4 H1 -13.4745185171 10.5873212419 1.4940678344 SOLV 390 0.0000000000 2007 393 SWM4 H2 -14.1428793766 11.4587917947 2.5360374602 SOLV 390 0.0000000000 2008 394 SWM4 OH2 -9.2245394071 12.5605219927 -13.3666623969 SOLV 391 0.0000000000 2009 394 SWM4 DOH2 -9.2711522499 12.5092482319 -13.3610276522 SOLV 391 0.0000000000 2010 394 SWM4 OM -9.2665733023 12.3241028074 -13.3564274828 SOLV 391 0.0000000000 2011 394 SWM4 H1 -9.6843392013 12.0763522445 -12.6808132601 SOLV 391 0.0000000000 2012 394 SWM4 H2 -8.9696702542 11.8920617256 -14.0026123990 SOLV 391 0.0000000000 2013 395 SWM4 OH2 -9.9356094317 10.4532320241 -1.0107024386 SOLV 392 0.0000000000 2014 395 SWM4 DOH2 -9.8621718608 10.4903599679 -0.9346512452 SOLV 392 0.0000000000 2015 395 SWM4 OM -9.9918654191 10.6575343644 -1.1241109691 SOLV 392 0.0000000000 2016 395 SWM4 H1 -10.5539993034 11.1278918096 -0.7302319926 SOLV 392 0.0000000000 2017 395 SWM4 H2 -9.5914884834 10.7746224213 -1.8440815640 SOLV 392 0.0000000000 2018 396 SWM4 OH2 -8.1534994206 10.8037021057 -15.1043424121 SOLV 393 0.0000000000 2019 396 SWM4 DOH2 -8.3434492201 10.8135113631 -15.1363457638 SOLV 393 0.0000000000 2020 396 SWM4 OM -7.9956528181 10.7940594476 -15.2853318845 SOLV 393 0.0000000000 2021 396 SWM4 H1 -8.3339989668 10.6488213031 -16.0315109788 SOLV 393 0.0000000000 2022 396 SWM4 H2 -7.2034488142 10.9115725941 -15.0595530182 SOLV 393 0.0000000000 2023 397 SWM4 OH2 -4.9157893899 12.9247620031 2.2667775688 SOLV 394 0.0000000000 2024 397 SWM4 DOH2 -4.9254061432 12.8908473479 2.3397024137 SOLV 394 0.0000000000 2025 397 SWM4 OM -4.7532198926 12.7959689086 2.3882235855 SOLV 394 0.0000000000 2026 397 SWM4 H1 -3.9626706097 13.0086720992 2.2393777194 SOLV 394 0.0000000000 2027 397 SWM4 H2 -5.0763280165 12.2129431010 2.8862667562 SOLV 394 0.0000000000 2028 398 SWM4 OH2 -9.5962394304 7.8083120437 0.0716075637 SOLV 395 0.0000000000 2029 398 SWM4 DOH2 -9.5778594561 7.8227162392 0.1433178578 SOLV 395 0.0000000000 2030 398 SWM4 OM -9.5649941143 7.8182189167 -0.1664917163 SOLV 395 0.0000000000 2031 398 SWM4 H1 -9.4461500127 7.0794429754 -0.5304207998 SOLV 395 0.0000000000 2032 398 SWM4 H2 -9.5939985399 8.5854800845 -0.4871696364 SOLV 395 0.0000000000 2033 399 SWM4 OH2 -9.1836694828 6.1778920116 -2.4356524266 SOLV 396 0.0000000000 2034 399 SWM4 DOH2 -9.1579861562 6.2006798945 -2.3609848517 SOLV 396 0.0000000000 2035 399 SWM4 OM -9.2485449379 6.2483791702 -2.6560802148 SOLV 396 0.0000000000 2036 399 SWM4 H1 -8.6479205704 6.6295607201 -3.0877227564 SOLV 396 0.0000000000 2037 399 SWM4 H2 -10.0357086252 6.0698713019 -2.8582410999 SOLV 396 0.0000000000 2038 400 SWM4 OH2 -3.1862093983 9.4326921043 2.8323975588 SOLV 397 0.0000000000 2039 400 SWM4 DOH2 -3.3551437203 9.3869600753 2.7564284085 SOLV 397 0.0000000000 2040 400 SWM4 OM -2.9708890099 9.3288820239 2.8073714582 SOLV 397 0.0000000000 2041 400 SWM4 H1 -2.9940806618 8.5016338970 2.7208468530 SOLV 397 0.0000000000 2042 400 SWM4 H2 -2.3285778446 9.8576418272 2.8219373316 SOLV 397 0.0000000000 2043 401 SWM4 OH2 -1.8694894238 12.2212120355 0.9096675633 SOLV 398 0.0000000000 2044 401 SWM4 DOH2 -1.9661726861 12.1945509441 0.9796100736 SOLV 398 0.0000000000 2045 401 SWM4 OM -1.7339221988 12.3518213805 0.7602406319 SOLV 398 0.0000000000 2046 401 SWM4 H1 -2.1509901400 12.9306709679 0.3320484251 SOLV 398 0.0000000000 2047 401 SWM4 H2 -0.9270599395 12.1485107626 0.7587877842 SOLV 398 0.0000000000 2048 402 SWM4 OH2 -11.1176094211 9.0066620205 1.9831675653 SOLV 399 0.0000000000 2049 402 SWM4 DOH2 -11.0610366042 9.0009026729 2.0739501375 SOLV 399 0.0000000000 2050 402 SWM4 OM -11.1357004963 8.8338570543 1.8171048336 SOLV 399 0.0000000000 2051 402 SWM4 H1 -11.8847084989 8.4741431821 1.7729285390 SOLV 399 0.0000000000 2052 402 SWM4 H2 -10.4387099771 8.6967034264 1.3837998666 SOLV 399 0.0000000000 2053 403 SWM4 OH2 -8.3781194765 3.6344620476 -2.0042924469 SOLV 400 0.0000000000 2054 403 SWM4 DOH2 -8.4013886072 3.6739406757 -1.9346664752 SOLV 400 0.0000000000 2055 403 SWM4 OM -8.5505006565 3.7521359073 -2.1234695793 SOLV 400 0.0000000000 2056 403 SWM4 H1 -8.4761569525 4.5807806034 -2.1096724977 SOLV 400 0.0000000000 2057 403 SWM4 H2 -9.1204970911 3.2618426154 -2.4799401137 SOLV 400 0.0000000000 2058 404 SWM4 OH2 -7.1140694133 7.9560020231 1.5595475532 SOLV 401 0.0000000000 2059 404 SWM4 DOH2 -6.9772579586 8.0067234152 1.6144235969 SOLV 401 0.0000000000 2060 404 SWM4 OM -7.3230348950 7.8685798900 1.6398997587 SOLV 401 0.0000000000 2061 404 SWM4 H1 -7.3495288848 7.7366727333 2.4610380012 SOLV 401 0.0000000000 2062 404 SWM4 H2 -7.8973801154 7.7491219818 1.0497987025 SOLV 401 0.0000000000 2063 405 SWM4 OH2 -4.3984094128 7.0833520525 0.6348975616 SOLV 402 0.0000000000 2064 405 SWM4 DOH2 -4.4139909576 7.1368281687 0.4825238266 SOLV 402 0.0000000000 2065 405 SWM4 OM -4.5286141440 6.9616532070 0.7961483400 SOLV 402 0.0000000000 2066 405 SWM4 H1 -5.3458679853 7.1153225974 0.7672261248 SOLV 402 0.0000000000 2067 405 SWM4 H2 -4.0857382425 6.4580628903 1.2887151425 SOLV 402 0.0000000000 2068 406 SWM4 OH2 -2.7642594044 5.7174620219 2.6400875690 SOLV 403 0.0000000000 2069 406 SWM4 DOH2 -2.7297271484 5.7346054498 2.6264833934 SOLV 403 0.0000000000 2070 406 SWM4 OM -2.8501018140 5.5772481060 2.8154067373 SOLV 403 0.0000000000 2071 406 SWM4 H1 -2.8610801425 4.7651908760 2.6342778138 SOLV 403 0.0000000000 2072 406 SWM4 H2 -3.0859501191 5.9861418743 3.5006388667 SOLV 403 0.0000000000 2073 407 SWM4 OH2 -12.9373294100 6.9270420391 1.6876375590 SOLV 404 0.0000000000 2074 407 SWM4 DOH2 -12.9648234602 6.9719083811 1.7262383529 SOLV 404 0.0000000000 2075 407 SWM4 OM -12.9167176082 6.6924365107 1.7356073161 SOLV 404 0.0000000000 2076 407 SWM4 H1 -12.7255891872 6.2206523402 1.0773882493 SOLV 404 0.0000000000 2077 407 SWM4 H2 -13.0485793748 6.4896428303 2.5317573468 SOLV 404 0.0000000000 2078 408 SWM4 OH2 -8.1563093949 2.9282020288 0.6669875646 SOLV 405 0.0000000000 2079 408 SWM4 DOH2 -8.1774202245 2.9028566351 0.7134336239 SOLV 405 0.0000000000 2080 408 SWM4 OM -8.0310099380 2.8517052971 0.4766878834 SOLV 405 0.0000000000 2081 408 SWM4 H1 -7.4444701941 2.2884230226 0.6528965022 SOLV 405 0.0000000000 2082 408 SWM4 H2 -8.2572689021 3.1950324225 -0.2467000163 SOLV 405 0.0000000000 2083 409 SWM4 OH2 -7.8025594147 4.6110420093 2.7206175704 SOLV 406 0.0000000000 2084 409 SWM4 DOH2 -7.7287919048 4.7325104973 2.7216651558 SOLV 406 0.0000000000 2085 409 SWM4 OM -7.9525052910 4.6661644326 2.5410529755 SOLV 406 0.0000000000 2086 409 SWM4 H1 -7.9343399717 4.1354238865 1.9004679669 SOLV 406 0.0000000000 2087 409 SWM4 H2 -8.4018179051 5.3554015428 2.6653261496 SOLV 406 0.0000000000 2088 410 SWM4 OH2 1.6946105969 14.0269320480 -11.6834924723 SOLV 407 0.0000000000 2089 410 SWM4 DOH2 1.7898438832 14.0109345462 -11.7447743541 SOLV 407 0.0000000000 2090 410 SWM4 OM 1.8701164528 13.9615211633 -11.5328776675 SOLV 407 0.0000000000 2091 410 SWM4 H1 2.5447506273 14.4480215568 -11.5563337347 SOLV 407 0.0000000000 2092 410 SWM4 H2 1.7001212737 13.2869424784 -11.0763537660 SOLV 407 0.0000000000 2093 411 SWM4 OH2 2.0891706030 12.0806720783 -9.8599225003 SOLV 408 0.0000000000 2094 411 SWM4 DOH2 2.1593289824 12.1422277738 -9.9105431605 SOLV 408 0.0000000000 2095 411 SWM4 OM 2.0593859356 12.0244152292 -9.6281600774 SOLV 408 0.0000000000 2096 411 SWM4 H1 1.3626317200 11.6009328224 -9.4621620337 SOLV 408 0.0000000000 2097 411 SWM4 H2 2.6704993917 12.2861407587 -9.1277646874 SOLV 408 0.0000000000 2098 412 SWM4 OH2 1.8482905937 14.8654221199 -4.9121624509 SOLV 409 0.0000000000 2099 412 SWM4 DOH2 1.8691508499 14.9275449251 -4.8773468963 SOLV 409 0.0000000000 2100 412 SWM4 OM 2.0422161129 14.9813363300 -4.9941526789 SOLV 409 0.0000000000 2101 412 SWM4 H1 2.6817093624 14.4874243943 -5.1928010920 SOLV 409 0.0000000000 2102 412 SWM4 H2 1.9603216488 15.8085400586 -5.0312526594 SOLV 409 0.0000000000 2103 413 SWM4 OH2 2.3574805925 11.9815220622 -13.4687923830 SOLV 410 0.0000000000 2104 413 SWM4 DOH2 2.4063284944 12.0257677540 -13.4323622629 SOLV 410 0.0000000000 2105 413 SWM4 OM 2.2436477600 12.1930347743 -13.4771651086 SOLV 410 0.0000000000 2106 413 SWM4 H1 1.8355898735 12.3379322127 -14.1877019013 SOLV 410 0.0000000000 2107 413 SWM4 H2 2.3244013385 12.6563015602 -12.7907017941 SOLV 410 0.0000000000 2108 414 SWM4 OH2 -0.1241494108 10.6013220021 -9.2970524190 SOLV 411 0.0000000000 2109 414 SWM4 DOH2 -0.0708197967 10.6861802024 -9.3665353607 SOLV 411 0.0000000000 2110 414 SWM4 OM -0.2274583945 10.4651273202 -9.1281030102 SOLV 411 0.0000000000 2111 414 SWM4 H1 -0.2742680970 9.6561823257 -9.3172726690 SOLV 411 0.0000000000 2112 414 SWM4 H2 -0.4776992232 10.8824632604 -8.4531423513 SOLV 411 0.0000000000 2113 415 SWM4 OH2 -15.0889093915 12.6795419974 -5.2866724356 SOLV 412 0.0000000000 2114 415 SWM4 DOH2 -15.1349108002 12.6321352471 -5.2720121334 SOLV 412 0.0000000000 2115 415 SWM4 OM -14.8769050369 12.6372614266 -5.3917065020 SOLV 412 0.0000000000 2116 415 SWM4 H1 -14.9046207352 12.5977121839 -6.2223796721 SOLV 412 0.0000000000 2117 415 SWM4 H2 -14.2396222269 12.5552429850 -4.8630332220 SOLV 412 0.0000000000 2118 416 SWM4 OH2 0.7321405885 12.5716519762 0.3417775602 SOLV 413 0.0000000000 2119 416 SWM4 DOH2 0.6535173884 12.5888289013 0.2934568420 SOLV 413 0.0000000000 2120 416 SWM4 OM 0.9673385391 12.5792947525 0.3906569405 SOLV 413 0.0000000000 2121 416 SWM4 H1 1.3148690648 11.8368828326 0.5334982080 SOLV 413 0.0000000000 2122 416 SWM4 H2 1.2960698682 13.3436815008 0.3883583153 SOLV 413 0.0000000000 2123 417 SWM4 OH2 2.2288505808 10.4742320223 1.0263175603 SOLV 414 0.0000000000 2124 417 SWM4 DOH2 2.2378770896 10.5313720827 1.0515401055 SOLV 414 0.0000000000 2125 417 SWM4 OM 2.1757342736 10.2450553233 0.9771000077 SOLV 414 0.0000000000 2126 417 SWM4 H1 1.3655220253 10.0954447977 0.8607871919 SOLV 414 0.0000000000 2127 417 SWM4 H2 2.8332209479 9.7357123985 0.9518969125 SOLV 414 0.0000000000 2128 418 SWM4 OH2 -0.4136694125 8.1839020610 -10.8345424268 SOLV 415 0.0000000000 2129 418 SWM4 DOH2 -0.4574564493 8.1860141070 -10.8358779662 SOLV 415 0.0000000000 2130 418 SWM4 OM -0.2005782533 8.0869209986 -10.8888796476 SOLV 415 0.0000000000 2131 418 SWM4 H1 -0.1339605345 7.2769438921 -10.7103721205 SOLV 415 0.0000000000 2132 418 SWM4 H2 0.3454994053 8.6180513197 -11.2236212816 SOLV 415 0.0000000000 2133 419 SWM4 OH2 0.1981605873 8.7656420334 -5.3986524321 SOLV 416 0.0000000000 2134 419 SWM4 DOH2 0.1194106954 8.7402078326 -5.3552266779 SOLV 416 0.0000000000 2135 419 SWM4 OM 0.3412375214 8.8298834957 -5.2165324294 SOLV 416 0.0000000000 2136 419 SWM4 H1 1.1309586515 8.9776321161 -5.4330531042 SOLV 416 0.0000000000 2137 419 SWM4 H2 -0.0370883001 8.8668511256 -4.4763544563 SOLV 416 0.0000000000 2138 420 SWM4 OH2 0.2273505868 9.5021720351 -2.6227124311 SOLV 417 0.0000000000 2139 420 SWM4 DOH2 0.1392542992 9.3849082394 -2.6164495565 SOLV 417 0.0000000000 2140 420 SWM4 OM 0.1452143548 9.7257952235 -2.5909008630 SOLV 417 0.0000000000 2141 420 SWM4 H1 -0.6155193265 9.7702114184 -2.2567329910 SOLV 417 0.0000000000 2142 420 SWM4 H2 0.6697825987 10.3243613103 -2.8336008597 SOLV 417 0.0000000000 2143 421 SWM4 OH2 -15.4914293469 7.9500420425 0.8542075606 SOLV 418 0.0000000000 2144 421 SWM4 DOH2 -15.4565204147 7.9811724645 0.8509963218 SOLV 418 0.0000000000 2145 421 SWM4 OM -15.3950384364 7.7711414654 0.9825393024 SOLV 418 0.0000000000 2146 421 SWM4 H1 -14.5719407485 7.8278724532 1.0905182198 SOLV 418 0.0000000000 2147 421 SWM4 H2 -15.9409795465 7.2000111193 1.2435574521 SOLV 418 0.0000000000 2148 422 SWM4 OH2 2.5105105842 3.4821920160 2.7307875664 SOLV 419 0.0000000000 2149 422 SWM4 DOH2 2.5044053340 3.4316103484 2.7223163739 SOLV 419 0.0000000000 2150 422 SWM4 OM 2.6123810601 3.5198838493 2.5163874192 SOLV 419 0.0000000000 2151 422 SWM4 H1 2.8602100979 2.8285425784 2.1252566594 SOLV 419 0.0000000000 2152 422 SWM4 H2 2.6574624882 4.3196010554 2.2910492998 SOLV 419 0.0000000000 2153 423 SWM4 OH2 0.1998105894 5.4468320576 -10.7863424049 SOLV 420 0.0000000000 2154 423 SWM4 DOH2 0.2509440411 5.4397725724 -10.7427434211 SOLV 420 0.0000000000 2155 423 SWM4 OM 0.1142346561 5.2348640427 -10.7120993890 SOLV 420 0.0000000000 2156 423 SWM4 H1 0.3823099253 4.9979800987 -9.9608431757 SOLV 420 0.0000000000 2157 423 SWM4 H2 -0.3998991987 4.8622710583 -11.2498828430 SOLV 420 0.0000000000 2158 424 SWM4 OH2 -14.2701793584 6.2622020041 -6.2545024344 SOLV 421 0.0000000000 2159 424 SWM4 DOH2 -14.1774829427 6.2506824340 -6.2834205516 SOLV 421 0.0000000000 2160 424 SWM4 OM -14.0832258450 6.2467715213 -6.1042496418 SOLV 421 0.0000000000 2161 424 SWM4 H1 -13.8250191852 5.4704534305 -5.9525310765 SOLV 421 0.0000000000 2162 424 SWM4 H2 -13.8038802755 6.9787220496 -5.8239424595 SOLV 421 0.0000000000 2163 425 SWM4 OH2 -15.9661493555 9.2615020764 -5.1854824621 SOLV 422 0.0000000000 2164 425 SWM4 DOH2 -15.9232317438 9.2504152313 -5.1372013812 SOLV 422 0.0000000000 2165 425 SWM4 OM -15.7909677978 9.3885475633 -5.2900598939 SOLV 422 0.0000000000 2166 425 SWM4 H1 -15.4741696128 9.0405523904 -5.9762828095 SOLV 422 0.0000000000 2167 425 SWM4 H2 -15.6040604906 10.1018410768 -4.9045320938 SOLV 422 0.0000000000 2168 426 SWM4 OH2 2.0302305887 5.5916520313 1.0799175577 SOLV 423 0.0000000000 2169 426 SWM4 DOH2 2.0603837932 5.6281041560 1.1034539955 SOLV 423 0.0000000000 2170 426 SWM4 OM 1.8672691791 5.5374092882 0.9117896897 SOLV 423 0.0000000000 2171 426 SWM4 H1 1.1128016967 5.8623619681 1.0442682290 SOLV 423 0.0000000000 2172 426 SWM4 H2 2.1531692243 5.0564907619 0.2958888272 SOLV 423 0.0000000000 2173 427 SWM4 OH2 2.0664305631 5.5146420500 -14.2583124301 SOLV 424 0.0000000000 2174 427 SWM4 DOH2 1.9988925942 5.4702717894 -14.1776576698 SOLV 424 0.0000000000 2175 427 SWM4 OM 2.2908060539 5.5039824664 -14.3437976825 SOLV 424 0.0000000000 2176 427 SWM4 H1 2.4786880303 4.7932125937 -14.7335123527 SOLV 424 0.0000000000 2177 427 SWM4 H2 2.7480799027 6.1841028126 -14.1998823859 SOLV 424 0.0000000000 2178 428 SWM4 OH2 -15.6524994322 5.5194120289 -11.1312423999 SOLV 425 0.0000000000 2179 428 SWM4 DOH2 -15.6180386989 5.5125169734 -11.0756413558 SOLV 425 0.0000000000 2180 428 SWM4 OM -15.7491436219 5.6615035096 -11.2992769638 SOLV 425 0.0000000000 2181 428 SWM4 H1 -16.5776578954 5.7280722531 -11.2606921291 SOLV 425 0.0000000000 2182 428 SWM4 H2 -15.1985107799 6.0034905421 -11.8210114389 SOLV 425 0.0000000000 2183 429 SWM4 OH2 -0.3966094131 3.2377420114 -6.6654724545 SOLV 426 0.0000000000 2184 429 SWM4 DOH2 -0.4261843819 3.2777476944 -6.6430849150 SOLV 426 0.0000000000 2185 429 SWM4 OM -0.4511782606 3.4154895746 -6.8177673228 SOLV 426 0.0000000000 2186 429 SWM4 H1 0.2071475270 3.7852820033 -7.1673714805 SOLV 426 0.0000000000 2187 429 SWM4 H2 -1.2664087265 3.5567825714 -6.9060635157 SOLV 426 0.0000000000 2188 430 SWM4 OH2 1.3304305916 4.3766120139 -8.3323824921 SOLV 427 0.0000000000 2189 430 SWM4 DOH2 1.2352375165 4.4137673789 -8.3119323836 SOLV 427 0.0000000000 2190 430 SWM4 OM 1.5343318237 4.4510232242 -8.4355954135 SOLV 427 0.0000000000 2191 430 SWM4 H1 1.9421786513 3.8621829918 -8.8590214946 SOLV 427 0.0000000000 2192 430 SWM4 H2 1.7127666201 5.2538196297 -8.3089400355 SOLV 427 0.0000000000 2193 431 SWM4 OH2 -13.2125794894 3.7643720288 -8.9561923596 SOLV 428 0.0000000000 2194 431 SWM4 DOH2 -13.2562103494 3.8257284281 -8.9799781853 SOLV 428 0.0000000000 2195 431 SWM4 OM -13.2631724736 3.5528382313 -9.0584640989 SOLV 428 0.0000000000 2196 431 SWM4 H1 -13.9895985644 3.5298622345 -9.4636008647 SOLV 428 0.0000000000 2197 431 SWM4 H2 -12.6822188927 2.9675823331 -8.9473926374 SOLV 428 0.0000000000 2198 432 SWM4 OH2 -14.3762393989 3.5621820156 -13.1525824478 SOLV 429 0.0000000000 2199 432 SWM4 DOH2 -14.4006879501 3.6189076500 -13.1545453450 SOLV 429 0.0000000000 2200 432 SWM4 OM -14.4161733346 3.7979544295 -13.1767143363 SOLV 429 0.0000000000 2201 432 SWM4 H1 -13.9371705724 4.1732323788 -13.7442328003 SOLV 429 0.0000000000 2202 432 SWM4 H2 -15.0099977069 4.1005913941 -12.6785822601 SOLV 429 0.0000000000 2203 433 SWM4 OH2 -8.6333194380 3.6910820222 -9.1428824543 SOLV 430 0.0000000000 2204 433 SWM4 DOH2 -8.6325010307 3.6467831254 -9.0886439635 SOLV 430 0.0000000000 2205 433 SWM4 OM -8.4818568258 3.7266104728 -8.9596816641 SOLV 430 0.0000000000 2206 433 SWM4 H1 -7.7589800142 4.0795119390 -9.1724514810 SOLV 430 0.0000000000 2207 433 SWM4 H2 -8.7692396573 3.4758625838 -8.2201618090 SOLV 430 0.0000000000 2208 434 SWM4 OH2 -3.0764794053 3.7210620404 -7.4937124130 SOLV 431 0.0000000000 2209 434 SWM4 DOH2 -2.9173045741 3.8206510617 -7.4583323054 SOLV 431 0.0000000000 2210 434 SWM4 OM -3.1172812108 3.5543955184 -7.6620073916 SOLV 431 0.0000000000 2211 434 SWM4 H1 -3.0003209257 3.8162213437 -8.4431114521 SOLV 431 0.0000000000 2212 434 SWM4 H2 -3.3515591842 2.8133534285 -7.3648015778 SOLV 431 0.0000000000 2213 435 SWM4 OH2 -1.7232194140 3.7468420218 -11.8012123932 SOLV 432 0.0000000000 2214 435 SWM4 DOH2 -1.6184103320 3.7831699089 -11.8199695287 SOLV 432 0.0000000000 2215 435 SWM4 OM -1.9586413267 3.7012223540 -11.8173693596 SOLV 432 0.0000000000 2216 435 SWM4 H1 -2.4261090592 4.3617623972 -12.0110712511 SOLV 432 0.0000000000 2217 435 SWM4 H2 -2.1680779874 2.9095130483 -11.6701227943 SOLV 432 0.0000000000 2218 436 SWM4 OH2 -12.5153293936 5.4783320201 -14.7101724760 SOLV 433 0.0000000000 2219 436 SWM4 DOH2 -12.6135647613 5.4546719420 -14.7700191839 SOLV 433 0.0000000000 2220 436 SWM4 OM -12.2866312596 5.4098599981 -14.6823443566 SOLV 433 0.0000000000 2221 436 SWM4 H1 -12.0239900977 4.8485714745 -15.2376222423 SOLV 433 0.0000000000 2222 436 SWM4 H2 -11.8917000933 5.7742716874 -14.0470530635 SOLV 433 0.0000000000 2223 437 SWM4 OH2 -13.2547793567 4.2785620337 0.5614275614 SOLV 434 0.0000000000 2224 437 SWM4 DOH2 -13.3290532030 4.2196162727 0.5877223317 SOLV 434 0.0000000000 2225 437 SWM4 OM -13.1426491217 4.1274499658 0.7109521492 SOLV 434 0.0000000000 2226 437 SWM4 H1 -13.6209580931 3.5128240666 1.0038970860 SOLV 434 0.0000000000 2227 437 SWM4 H2 -12.3419298711 4.3075815427 0.8479372433 SOLV 434 0.0000000000 2228 438 SWM4 OH2 -11.2816993893 3.6290020263 2.0971375770 SOLV 435 0.0000000000 2229 438 SWM4 DOH2 -11.3621358521 3.7250731532 2.1795523107 SOLV 435 0.0000000000 2230 438 SWM4 OM -11.1767479990 3.4205269992 2.1544876414 SOLV 435 0.0000000000 2231 438 SWM4 H1 -10.3833404980 3.3550222080 1.9124787015 SOLV 435 0.0000000000 2232 438 SWM4 H2 -11.6683884071 2.8866034328 2.5613952259 SOLV 435 0.0000000000 2233 439 SWM4 OH2 14.7216806478 12.9206019783 -8.9974424577 SOLV 436 0.0000000000 2234 439 SWM4 DOH2 14.7183906384 12.9340585654 -9.0283494181 SOLV 436 0.0000000000 2235 439 SWM4 OM 14.6090466304 13.0577124041 -9.1595536793 SOLV 436 0.0000000000 2236 439 SWM4 H1 14.8107911426 13.8644221318 -9.1297322733 SOLV 436 0.0000000000 2237 439 SWM4 H2 14.0834403916 12.6452430252 -9.6555016571 SOLV 436 0.0000000000 2238 440 SWM4 OH2 13.6548106689 12.1756719989 -5.5786224534 SOLV 437 0.0000000000 2239 440 SWM4 DOH2 13.6138834197 12.2669570113 -5.5421195407 SOLV 437 0.0000000000 2240 440 SWM4 OM 13.5808462234 11.9473942674 -5.5921949344 SOLV 437 0.0000000000 2241 440 SWM4 H1 13.6165604394 11.5293026330 -4.8736622392 SOLV 437 0.0000000000 2242 440 SWM4 H2 13.3324607415 11.7091129513 -6.3497531633 SOLV 437 0.0000000000 2243 441 SWM4 OH2 6.0233106054 11.7898820422 -3.9856324400 SOLV 438 0.0000000000 2244 441 SWM4 DOH2 6.0263784066 11.8141419827 -4.0501552494 SOLV 438 0.0000000000 2245 441 SWM4 OM 6.1759105766 11.7895109937 -3.7999478193 SOLV 438 0.0000000000 2246 441 SWM4 H1 6.0645208080 11.1642131390 -3.2623921978 SOLV 438 0.0000000000 2247 441 SWM4 H2 6.7260806974 12.4137423431 -3.8035930272 SOLV 438 0.0000000000 2248 442 SWM4 OH2 3.5566706089 9.9000319452 -10.0578424679 SOLV 439 0.0000000000 2249 442 SWM4 DOH2 3.6101223265 9.9114987532 -10.0809534938 SOLV 439 0.0000000000 2250 442 SWM4 OM 3.3498064291 9.9546514397 -10.1673396522 SOLV 439 0.0000000000 2251 442 SWM4 H1 3.1090105250 10.7459006842 -10.0761921737 SOLV 439 0.0000000000 2252 442 SWM4 H2 2.9957901720 9.3204530236 -10.5733329521 SOLV 439 0.0000000000 2253 443 SWM4 OH2 4.2672806052 12.0619919545 -7.9320424484 SOLV 440 0.0000000000 2254 443 SWM4 DOH2 4.1740712001 12.1375355412 -7.9729481211 SOLV 440 0.0000000000 2255 443 SWM4 OM 4.4623679176 11.9224788401 -7.9476191025 SOLV 440 0.0000000000 2256 443 SWM4 H1 4.4806295497 11.2921540475 -7.4047430598 SOLV 440 0.0000000000 2257 443 SWM4 H2 5.0050393846 12.1516622146 -8.5352828691 SOLV 440 0.0000000000 2258 444 SWM4 OH2 8.3397806341 7.1036920249 -7.5725624328 SOLV 441 0.0000000000 2259 444 SWM4 DOH2 8.3748911188 7.1039801427 -7.4739917097 SOLV 441 0.0000000000 2260 444 SWM4 OM 8.2547657511 7.1667272982 -7.7883510638 SOLV 441 0.0000000000 2261 444 SWM4 H1 8.3828914804 7.9635418609 -7.9909313165 SOLV 441 0.0000000000 2262 444 SWM4 H2 7.8821917938 6.5511622817 -8.2062419909 SOLV 441 0.0000000000 2263 445 SWM4 OH2 4.9599305758 9.5002720150 -6.8104224583 SOLV 442 0.0000000000 2264 445 SWM4 DOH2 4.9221717028 9.5330721033 -6.8331960870 SOLV 442 0.0000000000 2265 445 SWM4 OM 5.0989147746 9.3312714029 -6.9098601412 SOLV 442 0.0000000000 2266 445 SWM4 H1 5.6135905122 8.9504427271 -6.3784129516 SOLV 442 0.0000000000 2267 445 SWM4 H2 4.9838599333 9.2261729739 -7.7272202570 SOLV 442 0.0000000000 2268 446 SWM4 OH2 10.1163805065 11.0504020561 -7.5952724168 SOLV 443 0.0000000000 2269 446 SWM4 DOH2 10.1518377364 11.1267818806 -7.6159038620 SOLV 443 0.0000000000 2270 446 SWM4 OM 10.1225298765 10.8111170445 -7.5735793985 SOLV 443 0.0000000000 2271 446 SWM4 H1 10.7324791411 10.5239436275 -7.0858731787 SOLV 443 0.0000000000 2272 446 SWM4 H2 9.5302610716 10.4102735508 -7.9989112781 SOLV 443 0.0000000000 2273 447 SWM4 OH2 7.1499706064 6.0215320449 -3.4984824485 SOLV 444 0.0000000000 2274 447 SWM4 DOH2 7.2291306956 6.0245583498 -3.5033434662 SOLV 444 0.0000000000 2275 447 SWM4 OM 6.9680853057 6.1767254929 -3.5229448981 SOLV 444 0.0000000000 2276 447 SWM4 H1 6.9311416065 6.5515893393 -4.2648818265 SOLV 444 0.0000000000 2277 447 SWM4 H2 6.4820634548 6.2480818120 -2.8513439631 SOLV 444 0.0000000000 2278 448 SWM4 OH2 14.5189506155 15.5216420571 -9.9545724172 SOLV 445 0.0000000000 2279 448 SWM4 DOH2 14.5202166228 15.5373900719 -9.8887062452 SOLV 445 0.0000000000 2280 448 SWM4 OM 14.3918395492 15.6399719286 -10.1207245099 SOLV 445 0.0000000000 2281 448 SWM4 H1 14.2234603229 15.1988711456 -10.8058815754 SOLV 445 0.0000000000 2282 448 SWM4 H2 14.1947306628 16.4213121419 -9.9133117420 SOLV 445 0.0000000000 2283 449 SWM4 OH2 9.7191105874 13.6971020147 -3.2111124506 SOLV 446 0.0000000000 2284 449 SWM4 DOH2 9.7179366331 13.6616667550 -3.2419987655 SOLV 446 0.0000000000 2285 449 SWM4 OM 9.7137493409 13.9334152126 -3.2546213211 SOLV 446 0.0000000000 2286 449 SWM4 H1 8.9790216159 14.2952518456 -3.1075931364 SOLV 446 0.0000000000 2287 449 SWM4 H2 10.4330620860 14.2510606639 -3.5267529318 SOLV 446 0.0000000000 2288 450 SWM4 OH2 6.7437005950 7.9137120561 -5.5462624507 SOLV 447 0.0000000000 2289 450 SWM4 DOH2 6.6983991064 7.9584538285 -5.5320890753 SOLV 447 0.0000000000 2290 450 SWM4 OM 6.9745986876 7.9465837396 -5.6043243540 SOLV 447 0.0000000000 2291 450 SWM4 H1 7.3573303102 8.5464724889 -5.1730236225 SOLV 447 0.0000000000 2292 450 SWM4 H2 7.2557715569 7.4412116134 -6.2025713578 SOLV 447 0.0000000000 2293 451 SWM4 OH2 4.2476305880 15.3321920974 -11.6420324119 SOLV 448 0.0000000000 2294 451 SWM4 DOH2 4.2153064945 15.3519131289 -11.6784210625 SOLV 448 0.0000000000 2295 451 SWM4 OM 4.2012049722 15.5510456598 -11.7298583026 SOLV 448 0.0000000000 2296 451 SWM4 H1 3.9757212899 15.5612916845 -12.5307407214 SOLV 448 0.0000000000 2297 451 SWM4 H2 4.2932004393 16.1700735823 -11.1815025437 SOLV 448 0.0000000000 2298 452 SWM4 OH2 11.1764406073 3.3270420241 -6.0459924830 SOLV 449 0.0000000000 2299 452 SWM4 DOH2 11.2125641455 3.3439527350 -6.0877674564 SOLV 449 0.0000000000 2300 452 SWM4 OM 10.9769525983 3.2007349017 -6.0010841965 SOLV 449 0.0000000000 2301 452 SWM4 H1 11.0588616923 2.3786435313 -6.1001611057 SOLV 449 0.0000000000 2302 452 SWM4 H2 10.3214525122 3.6596534986 -5.7728815789 SOLV 449 0.0000000000 2303 453 SWM4 OH2 13.4429306377 12.1646019890 -11.5454124494 SOLV 450 0.0000000000 2304 453 SWM4 DOH2 13.4486934704 12.1191576911 -11.4874748282 SOLV 450 0.0000000000 2305 453 SWM4 OM 13.4387276537 12.2856575793 -11.7530023649 SOLV 450 0.0000000000 2306 453 SWM4 H1 12.7314809559 12.6995711177 -11.8973612015 SOLV 450 0.0000000000 2307 453 SWM4 H2 14.1338899861 12.2198115501 -12.2055211908 SOLV 450 0.0000000000 2308 454 SWM4 OH2 13.4968506457 10.6220320318 -14.5069124546 SOLV 451 0.0000000000 2309 454 SWM4 DOH2 13.5053001505 10.6309707033 -14.5115624623 SOLV 451 0.0000000000 2310 454 SWM4 OM 13.7026371887 10.4978684331 -14.5078700023 SOLV 451 0.0000000000 2311 454 SWM4 H1 14.1978409989 10.6447225936 -13.8555122051 SOLV 451 0.0000000000 2312 454 SWM4 H2 13.7991400814 9.9940018353 -15.1629808707 SOLV 451 0.0000000000 2313 455 SWM4 OH2 8.4940706204 13.0045519983 -8.7113224241 SOLV 452 0.0000000000 2314 455 SWM4 DOH2 8.5077180387 13.0022028786 -8.6572959500 SOLV 452 0.0000000000 2315 455 SWM4 OM 8.5469759673 12.7909757187 -8.8080273272 SOLV 452 0.0000000000 2316 455 SWM4 H1 8.1635918476 12.6338943868 -9.5296213363 SOLV 452 0.0000000000 2317 455 SWM4 H2 9.0824813584 12.3339541324 -8.3644919747 SOLV 452 0.0000000000 2318 456 SWM4 OH2 8.8606205855 11.7731119959 -5.0778224432 SOLV 453 0.0000000000 2319 456 SWM4 DOH2 8.8634248439 11.7067685905 -5.0460231746 SOLV 453 0.0000000000 2320 456 SWM4 OM 9.0419687809 11.9287762450 -5.1032622577 SOLV 453 0.0000000000 2321 456 SWM4 H1 9.4258693884 11.8945323362 -5.8407021384 SOLV 453 0.0000000000 2322 456 SWM4 H2 9.1795098202 12.4106111476 -4.4389707670 SOLV 453 0.0000000000 2323 457 SWM4 OH2 6.6606805860 12.3704920473 -1.1320624373 SOLV 454 0.0000000000 2324 457 SWM4 DOH2 6.6812954324 12.2801307158 -1.1816211460 SOLV 454 0.0000000000 2325 457 SWM4 OM 6.4923917008 12.5250320726 -1.0574843799 SOLV 454 0.0000000000 2326 457 SWM4 H1 6.7310029518 13.0211700497 -0.4335639057 SOLV 454 0.0000000000 2327 457 SWM4 H2 5.7699025062 12.4732404079 -1.4669717070 SOLV 454 0.0000000000 2328 458 SWM4 OH2 7.4843405445 12.0739819543 -11.1220424630 SOLV 455 0.0000000000 2329 458 SWM4 DOH2 7.5714134014 12.0755838622 -11.0477726722 SOLV 455 0.0000000000 2330 458 SWM4 OM 7.2861290142 12.0962966404 -11.2561314712 SOLV 455 0.0000000000 2331 458 SWM4 H1 7.1924718338 12.8421524068 -11.6129113048 SOLV 455 0.0000000000 2332 458 SWM4 H2 6.8098618232 11.4146026524 -11.2849023778 SOLV 455 0.0000000000 2333 459 SWM4 OH2 3.5773505828 14.4369020132 -2.3070624523 SOLV 456 0.0000000000 2334 459 SWM4 DOH2 3.5861466878 14.4724134883 -2.2961389154 SOLV 456 0.0000000000 2335 459 SWM4 OM 3.4756563847 14.2453776103 -2.4107077453 SOLV 456 0.0000000000 2336 459 SWM4 H1 3.0761906919 14.4088425918 -3.1220939707 SOLV 456 0.0000000000 2337 459 SWM4 H2 3.5827211812 13.5312234134 -1.9973329744 SOLV 456 0.0000000000 2338 460 SWM4 OH2 5.8264005749 15.7604420815 -1.2637824425 SOLV 457 0.0000000000 2339 460 SWM4 DOH2 5.8999391274 15.8591509403 -1.2641041941 SOLV 457 0.0000000000 2340 460 SWM4 OM 5.6952505788 15.6094657652 -1.1304724804 SOLV 457 0.0000000000 2341 460 SWM4 H1 6.0425319319 15.3990041653 -0.4042029308 SOLV 457 0.0000000000 2342 460 SWM4 H2 4.9708714933 15.3858234555 -1.4734337797 SOLV 457 0.0000000000 2343 461 SWM4 OH2 8.4452005337 4.2304920203 -5.2683623988 SOLV 458 0.0000000000 2344 461 SWM4 DOH2 8.4809975487 4.2418547645 -5.1697175484 SOLV 458 0.0000000000 2345 461 SWM4 OM 8.2638701629 4.3881879672 -5.2642499391 SOLV 458 0.0000000000 2346 461 SWM4 H1 7.5835720966 4.1433122713 -5.6760727999 SOLV 458 0.0000000000 2347 461 SWM4 H2 8.4227703423 5.0865030248 -4.8406017102 SOLV 458 0.0000000000 2348 462 SWM4 OH2 13.1079805903 3.9525320195 -1.8936624418 SOLV 459 0.0000000000 2349 462 SWM4 DOH2 13.1500870853 4.0088533111 -1.9266028180 SOLV 459 0.0000000000 2350 462 SWM4 OM 13.0028129029 3.8307029178 -1.7151600454 SOLV 459 0.0000000000 2351 462 SWM4 H1 13.5282902512 3.5372417864 -1.1406019258 SOLV 459 0.0000000000 2352 462 SWM4 H2 12.1749425551 3.7738636389 -1.7764622165 SOLV 459 0.0000000000 2353 463 SWM4 OH2 12.7697106326 6.4448720315 -14.6085824803 SOLV 460 0.0000000000 2354 463 SWM4 DOH2 12.8608750187 6.5522994377 -14.5858503666 SOLV 460 0.0000000000 2355 463 SWM4 OM 12.6650381585 6.2700519167 -14.4811174299 SOLV 460 0.0000000000 2356 463 SWM4 H1 12.5161918987 6.4640331545 -13.6857727723 SOLV 460 0.0000000000 2357 463 SWM4 H2 12.5129216546 5.5734127882 -14.9099639888 SOLV 460 0.0000000000 2358 464 SWM4 OH2 8.5362105186 9.1959419983 -4.1733424593 SOLV 461 0.0000000000 2359 464 SWM4 DOH2 8.5566577782 9.0984846548 -4.1937014988 SOLV 461 0.0000000000 2360 464 SWM4 OM 8.4122002461 9.3777151332 -4.0766695660 SOLV 461 0.0000000000 2361 464 SWM4 H1 7.8944212451 9.1556706872 -3.4643341979 SOLV 461 0.0000000000 2362 464 SWM4 H2 8.5734112445 10.1224129170 -4.4110408380 SOLV 461 0.0000000000 2363 465 SWM4 OH2 8.5331205637 9.4169520508 -9.2613424824 SOLV 462 0.0000000000 2364 465 SWM4 DOH2 8.6144422116 9.4034225348 -9.1212552831 SOLV 462 0.0000000000 2365 465 SWM4 OM 8.4424497045 9.2698227583 -9.4283676545 SOLV 462 0.0000000000 2366 465 SWM4 H1 7.6404130656 9.0765623535 -9.3199619967 SOLV 462 0.0000000000 2367 465 SWM4 H2 8.9837813112 9.0400436902 -10.0170196189 SOLV 462 0.0000000000 2368 466 SWM4 OH2 14.0686705778 9.8329820715 -10.4442625069 SOLV 463 0.0000000000 2369 466 SWM4 DOH2 14.1046346476 9.8726759137 -10.4267212754 SOLV 463 0.0000000000 2370 466 SWM4 OM 14.1325936439 9.9714052496 -10.6300539045 SOLV 463 0.0000000000 2371 466 SWM4 H1 13.6597007799 10.6478416656 -10.7357824644 SOLV 463 0.0000000000 2372 466 SWM4 H2 14.7892919408 9.6929932162 -11.0585531178 SOLV 463 0.0000000000 2373 467 SWM4 OH2 15.0734406166 9.2790220213 -7.6302924300 SOLV 464 0.0000000000 2374 467 SWM4 DOH2 15.0093933886 9.2492425838 -7.5388265466 SOLV 464 0.0000000000 2375 467 SWM4 OM 15.0705096172 9.2322968844 -7.8660335179 SOLV 464 0.0000000000 2376 467 SWM4 H1 14.8778913368 9.8847025144 -8.3452315928 SOLV 464 0.0000000000 2377 467 SWM4 H2 15.2547008133 8.4455426453 -8.0646612696 SOLV 464 0.0000000000 2378 468 SWM4 OH2 6.2862606188 9.5162920331 -2.3061424389 SOLV 465 0.0000000000 2379 468 SWM4 DOH2 6.3361222589 9.5305797850 -2.3167925352 SOLV 465 0.0000000000 2380 468 SWM4 OM 6.1777651083 9.4308416450 -2.1094379517 SOLV 465 0.0000000000 2381 468 SWM4 H1 6.2481983042 9.9164536800 -1.4374343449 SOLV 465 0.0000000000 2382 468 SWM4 H2 5.7953721619 8.6995323927 -2.2158525945 SOLV 465 0.0000000000 2383 469 SWM4 OH2 9.6520005346 6.8905219942 -15.5075424411 SOLV 466 0.0000000000 2384 469 SWM4 DOH2 9.7004466816 6.9826795264 -15.4906186432 SOLV 466 0.0000000000 2385 469 SWM4 OM 9.4163119171 6.8754748136 -15.4629323234 SOLV 466 0.0000000000 2386 469 SWM4 H1 9.2210706009 6.4455314558 -14.7778032330 SOLV 466 0.0000000000 2387 469 SWM4 H2 8.9338699717 7.2621521982 -16.0197928105 SOLV 466 0.0000000000 2388 470 SWM4 OH2 2.8943405787 6.6324720260 -8.4556724248 SOLV 467 0.0000000000 2389 470 SWM4 DOH2 2.8636052239 6.7275187793 -8.4776258056 SOLV 467 0.0000000000 2390 470 SWM4 OM 3.1159072494 6.5393656915 -8.4579331079 SOLV 467 0.0000000000 2391 470 SWM4 H1 3.5251093298 6.6036829100 -7.7362848034 SOLV 467 0.0000000000 2392 470 SWM4 H2 3.3437703333 6.2073421444 -9.1860816716 SOLV 467 0.0000000000 2393 471 SWM4 OH2 4.1685505794 7.3786720358 -13.0316325311 SOLV 468 0.0000000000 2394 471 SWM4 DOH2 4.2099032769 7.3285156161 -13.0825418577 SOLV 468 0.0000000000 2395 471 SWM4 OM 4.1186686029 7.6086640677 -13.0804289587 SOLV 468 0.0000000000 2396 471 SWM4 H1 4.6427198954 7.9696613654 -13.6165405485 SOLV 468 0.0000000000 2397 471 SWM4 H2 3.4511921525 7.9089606745 -12.6846215759 SOLV 468 0.0000000000 2398 472 SWM4 OH2 14.3373605942 10.9171520266 -2.9590524432 SOLV 469 0.0000000000 2399 472 SWM4 DOH2 14.3697724758 10.9534505515 -2.9759052453 SOLV 469 0.0000000000 2400 472 SWM4 OM 14.3134467468 10.6780275930 -2.9554037447 SOLV 469 0.0000000000 2401 472 SWM4 H1 14.6608416557 10.2861203294 -3.6020030486 SOLV 469 0.0000000000 2402 472 SWM4 H2 13.8972921679 10.3823730170 -2.2983135923 SOLV 469 0.0000000000 2403 473 SWM4 OH2 11.1146505761 6.8447020360 -8.1749324384 SOLV 470 0.0000000000 2404 473 SWM4 DOH2 11.1484848682 6.9217072684 -8.1656145259 SOLV 470 0.0000000000 2405 473 SWM4 OM 11.0314568219 6.8439291744 -7.9494465707 SOLV 470 0.0000000000 2406 473 SWM4 H1 10.2037620458 6.9013833205 -7.8863311196 SOLV 470 0.0000000000 2407 473 SWM4 H2 11.6199410467 6.7842533372 -7.3642118443 SOLV 470 0.0000000000 2408 474 SWM4 OH2 5.9429905817 8.4733320498 -9.3481724178 SOLV 471 0.0000000000 2409 474 SWM4 DOH2 5.9587618839 8.5396003700 -9.3708685155 SOLV 471 0.0000000000 2410 474 SWM4 OM 5.8214179315 8.3211067143 -9.4889319627 SOLV 471 0.0000000000 2411 474 SWM4 H1 5.0537920622 8.5728806934 -9.6882122032 SOLV 471 0.0000000000 2412 474 SWM4 H2 6.2394821343 7.6316341158 -9.6943824425 SOLV 471 0.0000000000 2413 475 SWM4 OH2 9.5961706051 8.4735920184 -11.6917124870 SOLV 472 0.0000000000 2414 475 SWM4 DOH2 9.5821644280 8.4822675714 -11.6249933293 SOLV 472 0.0000000000 2415 475 SWM4 OM 9.7431512619 8.6373613432 -11.7883662134 SOLV 472 0.0000000000 2416 475 SWM4 H1 10.5277212435 8.6025917391 -11.5134025104 SOLV 472 0.0000000000 2417 475 SWM4 H2 9.3812006422 9.1430232352 -12.3412424890 SOLV 472 0.0000000000 2418 476 SWM4 OH2 15.5198405941 6.0793320597 -4.9107524575 SOLV 473 0.0000000000 2419 476 SWM4 DOH2 15.6228053725 6.1449722165 -4.8624466128 SOLV 473 0.0000000000 2420 476 SWM4 OM 15.2814250888 6.0744626249 -4.9407527380 SOLV 473 0.0000000000 2421 476 SWM4 H1 14.8430023938 6.2106431540 -4.2467824685 SOLV 473 0.0000000000 2422 476 SWM4 H2 15.0343317349 5.9242813458 -5.7209831792 SOLV 473 0.0000000000 2423 477 SWM4 OH2 8.2701906383 9.6678119510 -14.1251023904 SOLV 474 0.0000000000 2424 477 SWM4 DOH2 8.2237710883 9.5972474256 -13.9843524977 SOLV 474 0.0000000000 2425 477 SWM4 OM 8.3298798982 9.6298347314 -14.3547992168 SOLV 474 0.0000000000 2426 477 SWM4 H1 7.7277014218 9.2881923244 -14.8163419622 SOLV 474 0.0000000000 2427 477 SWM4 H2 9.1036805934 9.8622826138 -14.5536921451 SOLV 474 0.0000000000 2428 478 SWM4 OH2 6.4053306073 14.2250020891 0.9740575619 SOLV 475 0.0000000000 2429 478 SWM4 DOH2 6.4941496528 14.2906468637 0.8899014883 SOLV 475 0.0000000000 2430 478 SWM4 OM 6.3955073860 14.3191768196 1.1949653880 SOLV 475 0.0000000000 2431 478 SWM4 H1 7.1375684931 14.4795912161 1.5355049462 SOLV 475 0.0000000000 2432 478 SWM4 H2 5.6252017586 14.4295410267 1.4895963063 SOLV 475 0.0000000000 2433 479 SWM4 OH2 12.4346206019 9.6320020251 -6.2879724589 SOLV 476 0.0000000000 2434 479 SWM4 DOH2 12.5263163794 9.6607101652 -6.3314641391 SOLV 476 0.0000000000 2435 479 SWM4 OM 12.5200884298 9.4129069515 -6.2383914577 SOLV 476 0.0000000000 2436 479 SWM4 H1 12.9989601593 9.0856630481 -6.8350111268 SOLV 476 0.0000000000 2437 479 SWM4 H2 12.2869597469 9.1101935663 -5.4992129784 SOLV 476 0.0000000000 2438 480 SWM4 OH2 7.4365905688 5.7686120489 -9.8694923890 SOLV 477 0.0000000000 2439 480 SWM4 DOH2 7.4705511668 5.8194232984 -9.8069747887 SOLV 477 0.0000000000 2440 480 SWM4 OM 7.5318368839 5.5838605941 -9.9901604809 SOLV 477 0.0000000000 2441 480 SWM4 H1 7.1195415436 4.8661431395 -9.9049532092 SOLV 477 0.0000000000 2442 480 SWM4 H2 8.2179994837 5.7703513525 -10.4223315248 SOLV 477 0.0000000000 2443 481 SWM4 OH2 11.0612106531 8.0206119979 -3.8739324506 SOLV 478 0.0000000000 2444 481 SWM4 DOH2 11.0857591300 8.0419242932 -3.8398185180 SOLV 478 0.0000000000 2445 481 SWM4 OM 10.9973358096 8.1703045533 -3.6970769070 SOLV 478 0.0000000000 2446 481 SWM4 H1 10.2257420504 8.4745615520 -3.7636924324 SOLV 478 0.0000000000 2447 481 SWM4 H2 11.5852691748 8.2964619381 -3.1219447571 SOLV 478 0.0000000000 2448 482 SWM4 OH2 11.6054706131 14.2333820112 -12.1892924165 SOLV 479 0.0000000000 2449 482 SWM4 DOH2 11.6222180530 14.1570233571 -12.0915508296 SOLV 479 0.0000000000 2450 482 SWM4 OM 11.4251399728 14.1393031076 -12.0612467094 SOLV 479 0.0000000000 2451 482 SWM4 H1 10.8605706073 13.7259121361 -12.5115001779 SOLV 479 0.0000000000 2452 482 SWM4 H2 11.4711902354 14.2821811492 -11.2428125016 SOLV 479 0.0000000000 2453 483 SWM4 OH2 15.5031506124 7.0473720327 -13.9900324365 SOLV 480 0.0000000000 2454 483 SWM4 DOH2 15.5368528095 7.1001508126 -13.9247704666 SOLV 480 0.0000000000 2455 483 SWM4 OM 15.3715966786 7.2459736345 -13.9581473591 SOLV 480 0.0000000000 2456 483 SWM4 H1 14.5645707533 7.1589330457 -14.1411517055 SOLV 480 0.0000000000 2457 483 SWM4 H2 15.8003601848 7.9040619835 -13.6834623330 SOLV 480 0.0000000000 2458 484 SWM4 OH2 6.7303005461 13.5283820468 -6.4195024502 SOLV 481 0.0000000000 2459 484 SWM4 DOH2 6.7383886861 13.5231996242 -6.4827886310 SOLV 481 0.0000000000 2460 484 SWM4 OM 6.8989820247 13.3589474756 -6.4440834136 SOLV 481 0.0000000000 2461 484 SWM4 H1 7.4750182502 13.5259517290 -7.0208517352 SOLV 481 0.0000000000 2462 484 SWM4 H2 6.8079602396 12.7047627807 -5.9379937237 SOLV 481 0.0000000000 2463 485 SWM4 OH2 13.7308806375 15.6918120735 -13.1638324428 SOLV 482 0.0000000000 2464 485 SWM4 DOH2 13.7193290374 15.6507073774 -13.0942304447 SOLV 482 0.0000000000 2465 485 SWM4 OM 13.5261431966 15.7343693113 -13.0453537918 SOLV 482 0.0000000000 2466 485 SWM4 H1 13.4357203552 16.5186021577 -12.7823516796 SOLV 482 0.0000000000 2467 485 SWM4 H2 13.0278814834 15.0725025226 -12.9676920268 SOLV 482 0.0000000000 2468 486 SWM4 OH2 3.7382705977 11.9890719660 -1.1046524367 SOLV 483 0.0000000000 2469 486 SWM4 DOH2 3.7344502853 12.1197642364 -1.1683099159 SOLV 483 0.0000000000 2470 486 SWM4 OM 3.6605066133 11.7776961776 -1.0207557983 SOLV 483 0.0000000000 2471 486 SWM4 H1 3.9611307240 11.5710323537 -0.2729041473 SOLV 483 0.0000000000 2472 486 SWM4 H2 3.1362815107 11.3765733915 -1.5273728247 SOLV 483 0.0000000000 2473 487 SWM4 OH2 10.7547605848 11.5060620505 1.1083175532 SOLV 484 0.0000000000 2474 487 SWM4 DOH2 10.7557889378 11.5750653746 1.1107159283 SOLV 484 0.0000000000 2475 487 SWM4 OM 10.8851314143 11.4269554970 0.9225454143 SOLV 484 0.0000000000 2476 487 SWM4 H1 10.4588416138 11.3403619025 0.2132278144 SOLV 484 0.0000000000 2477 487 SWM4 H2 11.6862797069 11.2860922522 1.0977077766 SOLV 484 0.0000000000 2478 488 SWM4 OH2 4.8600105797 11.9086120802 -14.4281124393 SOLV 485 0.0000000000 2479 488 SWM4 DOH2 4.9294636819 11.9158215625 -14.4188429020 SOLV 485 0.0000000000 2480 488 SWM4 OM 4.8096043073 12.1019715612 -14.2945574413 SOLV 485 0.0000000000 2481 488 SWM4 H1 5.4760006912 12.5353318371 -14.0486322123 SOLV 485 0.0000000000 2482 488 SWM4 H2 3.9982712522 12.2245918805 -14.1564624885 SOLV 485 0.0000000000 2483 489 SWM4 OH2 5.3722206089 6.7423420296 -1.5465124415 SOLV 486 0.0000000000 2484 489 SWM4 DOH2 5.4407135509 6.8220927877 -1.5252643083 SOLV 486 0.0000000000 2485 489 SWM4 OM 5.1688518496 6.6363283148 -1.4746240252 SOLV 486 0.0000000000 2486 489 SWM4 H1 4.4794527846 7.0808820564 -1.6141129506 SOLV 486 0.0000000000 2487 489 SWM4 H2 5.2735028812 5.8869518457 -1.1284336937 SOLV 486 0.0000000000 2488 490 SWM4 OH2 6.2750505984 13.8209920089 -12.9355524523 SOLV 487 0.0000000000 2489 490 SWM4 DOH2 6.2862229443 13.7540116956 -12.8899436790 SOLV 487 0.0000000000 2490 490 SWM4 OM 6.2415596336 14.0497387309 -12.8698333361 SOLV 487 0.0000000000 2491 490 SWM4 H1 5.5889824187 14.1732404699 -12.3685824757 SOLV 487 0.0000000000 2492 490 SWM4 H2 6.7978407964 14.5839514918 -13.1821222178 SOLV 487 0.0000000000 2493 491 SWM4 OH2 14.1065605607 6.4833720414 -2.6566524417 SOLV 488 0.0000000000 2494 491 SWM4 DOH2 14.2504173217 6.5608606964 -2.8255728405 SOLV 488 0.0000000000 2495 491 SWM4 OM 14.1717730460 6.3212016127 -2.4916864217 SOLV 488 0.0000000000 2496 491 SWM4 H1 14.8053506505 6.5572440090 -2.0066842201 SOLV 488 0.0000000000 2497 491 SWM4 H2 13.7256998930 5.6188728001 -2.5023641077 SOLV 488 0.0000000000 2498 492 SWM4 OH2 14.8910506461 6.1355420413 -11.5594224820 SOLV 489 0.0000000000 2499 492 SWM4 DOH2 14.8340010460 6.1573128370 -11.5436754777 SOLV 489 0.0000000000 2500 492 SWM4 OM 15.0506752238 6.3131284782 -11.5867840987 SOLV 489 0.0000000000 2501 492 SWM4 H1 15.1108798795 6.6070814380 -12.3628803948 SOLV 489 0.0000000000 2502 492 SWM4 H2 15.4494513778 6.5298031016 -10.8893627032 SOLV 489 0.0000000000 2503 493 SWM4 OH2 12.0910405889 7.8634220614 -10.7245825249 SOLV 490 0.0000000000 2504 493 SWM4 DOH2 12.0615590655 7.9334264858 -10.7318861210 SOLV 490 0.0000000000 2505 493 SWM4 OM 12.2074536151 7.9371165634 -10.5276488003 SOLV 490 0.0000000000 2506 493 SWM4 H1 12.9033005274 8.3677415267 -10.6784125706 SOLV 490 0.0000000000 2507 493 SWM4 H2 11.8463405016 7.7183930190 -9.8106229487 SOLV 490 0.0000000000 2508 494 SWM4 OH2 12.9747105146 4.9447220233 -9.7864725068 SOLV 491 0.0000000000 2509 494 SWM4 DOH2 12.8593414811 4.8217884048 -9.8992239922 SOLV 491 0.0000000000 2510 494 SWM4 OM 13.0387145457 5.1739634935 -9.7530426418 SOLV 491 0.0000000000 2511 494 SWM4 H1 12.6280601652 5.5617820875 -9.1420415432 SOLV 491 0.0000000000 2512 494 SWM4 H2 13.6334016181 5.4452913453 -10.2679218781 SOLV 491 0.0000000000 2513 495 SWM4 OH2 8.6324105972 6.0076620441 -13.0992224818 SOLV 492 0.0000000000 2514 495 SWM4 DOH2 8.6116852807 6.0599529865 -13.1070185641 SOLV 492 0.0000000000 2515 495 SWM4 OM 8.7978377769 6.1354442592 -12.9806002105 SOLV 492 0.0000000000 2516 495 SWM4 H1 8.5488912601 6.8959713032 -12.7525827170 SOLV 492 0.0000000000 2517 495 SWM4 H2 9.5224403499 5.7423317982 -12.8675409739 SOLV 492 0.0000000000 2518 496 SWM4 OH2 5.2068605947 9.0991820355 -14.9228324058 SOLV 493 0.0000000000 2519 496 SWM4 DOH2 5.2159830593 9.0441114821 -14.8932752605 SOLV 493 0.0000000000 2520 496 SWM4 OM 5.0156088951 9.2435405862 -14.9415160576 SOLV 493 0.0000000000 2521 496 SWM4 H1 5.1621212783 10.0384904009 -14.7441322203 SOLV 493 0.0000000000 2522 496 SWM4 H2 4.3191803912 8.8636725130 -15.1926215107 SOLV 493 0.0000000000 2523 497 SWM4 OH2 6.0150606372 3.8808420258 -6.2497324528 SOLV 494 0.0000000000 2524 497 SWM4 DOH2 6.1557931607 3.9045097272 -6.2370404897 SOLV 494 0.0000000000 2525 497 SWM4 OM 5.8772894362 3.7306571201 -6.3771267073 SOLV 494 0.0000000000 2526 497 SWM4 H1 5.7860430211 3.9400923299 -7.1772311963 SOLV 494 0.0000000000 2527 497 SWM4 H2 5.5724001110 3.0893920539 -5.9433213519 SOLV 494 0.0000000000 2528 498 SWM4 OH2 4.1407105911 14.2443319734 2.1950775576 SOLV 495 0.0000000000 2529 498 SWM4 DOH2 4.2873030177 14.3410196975 2.1674227442 SOLV 495 0.0000000000 2530 498 SWM4 OM 4.0118540953 14.1180374945 2.0362967446 SOLV 495 0.0000000000 2531 498 SWM4 H1 4.2847615616 13.3424013657 1.9087463267 SOLV 495 0.0000000000 2532 498 SWM4 H2 3.3684486463 14.5305416617 1.7073086538 SOLV 495 0.0000000000 2533 499 SWM4 OH2 8.4820806021 14.5879020411 -15.6724624842 SOLV 496 0.0000000000 2534 499 SWM4 DOH2 8.5125432718 14.6521923877 -15.7284037310 SOLV 496 0.0000000000 2535 499 SWM4 OM 8.6292152010 14.4006819861 -15.7051081104 SOLV 496 0.0000000000 2536 499 SWM4 H1 8.5464901909 13.7938627854 -15.1418218132 SOLV 496 0.0000000000 2537 499 SWM4 H2 9.1350010474 14.4691816881 -16.3622614669 SOLV 496 0.0000000000 2538 500 SWM4 OH2 10.7963205767 14.2141420263 1.6277175694 SOLV 497 0.0000000000 2539 500 SWM4 DOH2 10.7538201098 14.2255085761 1.6184470458 SOLV 497 0.0000000000 2540 500 SWM4 OM 10.7600562625 14.0766718876 1.4339327733 SOLV 497 0.0000000000 2541 500 SWM4 H1 10.4677004358 14.4849531125 0.7704575029 SOLV 497 0.0000000000 2542 500 SWM4 H2 10.9481411198 13.2731224282 1.5402178726 SOLV 497 0.0000000000 2543 501 SWM4 OH2 13.8344205980 15.6350719881 -15.9366623974 SOLV 498 0.0000000000 2544 501 SWM4 DOH2 13.8148331560 15.6372433042 -15.9453197369 SOLV 498 0.0000000000 2545 501 SWM4 OM 13.7369847373 15.4822265930 -15.7788328968 SOLV 498 0.0000000000 2546 501 SWM4 H1 13.5658302136 15.8152819057 -15.0357731145 SOLV 498 0.0000000000 2547 501 SWM4 H2 13.6279797850 14.7096912949 -16.0680819613 SOLV 498 0.0000000000 2548 502 SWM4 OH2 4.9733605899 11.4446620042 1.6150075506 SOLV 499 0.0000000000 2549 502 SWM4 DOH2 4.9114967277 11.4323033830 1.7039727648 SOLV 499 0.0000000000 2550 502 SWM4 OM 5.0036932826 11.2717068602 1.7791176219 SOLV 499 0.0000000000 2551 502 SWM4 H1 5.3814803856 10.5873209576 1.4940682479 SOLV 499 0.0000000000 2552 502 SWM4 H2 4.7131225642 11.4587918153 2.5360346344 SOLV 499 0.0000000000 2553 503 SWM4 OH2 9.6314606402 12.5605219435 -13.3666624889 SOLV 500 0.0000000000 2554 503 SWM4 DOH2 9.7126362262 12.5522783335 -13.2390890911 SOLV 500 0.0000000000 2555 503 SWM4 OM 9.5894269009 12.3241028617 -13.3564270911 SOLV 500 0.0000000000 2556 503 SWM4 H1 9.1716608433 12.0763522118 -12.6808125974 SOLV 500 0.0000000000 2557 503 SWM4 H2 9.8863312876 11.8920621345 -14.0026113510 SOLV 500 0.0000000000 2558 504 SWM4 OH2 8.9203906038 10.4532320329 -1.0107024367 SOLV 501 0.0000000000 2559 504 SWM4 DOH2 8.8771703236 10.5131968872 -1.0260338202 SOLV 501 0.0000000000 2560 504 SWM4 OM 8.8641344628 10.6575342141 -1.1241111944 SOLV 501 0.0000000000 2561 504 SWM4 H1 8.3020018360 11.1278919882 -0.7302325306 SOLV 501 0.0000000000 2562 504 SWM4 H2 9.2645095491 10.7746227489 -1.8440831002 SOLV 501 0.0000000000 2563 505 SWM4 OH2 10.7025005215 10.8037020479 -15.1043424380 SOLV 502 0.0000000000 2564 505 SWM4 DOH2 10.5907627077 10.8365783208 -15.0182511254 SOLV 502 0.0000000000 2565 505 SWM4 OM 10.8603470495 10.7940596385 -15.2853320494 SOLV 502 0.0000000000 2566 505 SWM4 H1 10.5220003244 10.6488213954 -16.0315120522 SOLV 502 0.0000000000 2567 505 SWM4 H2 11.6525502447 10.9115732927 -15.0595525927 SOLV 502 0.0000000000 2568 506 SWM4 OH2 13.9402105133 12.9247620659 2.2667775563 SOLV 503 0.0000000000 2569 506 SWM4 DOH2 13.8657662452 12.8898352230 2.2716761690 SOLV 503 0.0000000000 2570 506 SWM4 OM 14.1027804014 12.7959686971 2.3882233554 SOLV 503 0.0000000000 2571 506 SWM4 H1 14.8933302987 13.0086717043 2.2393766142 SOLV 503 0.0000000000 2572 506 SWM4 H2 13.7796714686 12.2129432202 2.8862658636 SOLV 503 0.0000000000 2573 507 SWM4 OH2 9.6723306404 6.1778920182 -2.4356524381 SOLV 504 0.0000000000 2574 507 SWM4 DOH2 9.6595572168 6.1859630006 -2.3917685185 SOLV 504 0.0000000000 2575 507 SWM4 OM 9.6074553630 6.2483791784 -2.6560803445 SOLV 504 0.0000000000 2576 507 SWM4 H1 10.2080805380 6.6295606102 -3.0877232897 SOLV 504 0.0000000000 2577 507 SWM4 H2 8.8202927182 6.0698716904 -2.8582420058 SOLV 504 0.0000000000 2578 508 SWM4 OH2 11.2541706204 11.6175120455 -2.1961324436 SOLV 505 0.0000000000 2579 508 SWM4 DOH2 11.2473885657 11.6493028253 -2.2120841971 SOLV 505 0.0000000000 2580 508 SWM4 OM 11.3385367322 11.7601512014 -2.3702073586 SOLV 505 0.0000000000 2581 508 SWM4 H1 12.0046500574 11.4612624349 -2.7693528246 SOLV 505 0.0000000000 2582 508 SWM4 H2 10.9150027952 12.4691721724 -2.4715813309 SOLV 505 0.0000000000 2583 509 SWM4 OH2 7.7383905944 9.0066620434 1.9831675645 SOLV 506 0.0000000000 2584 509 SWM4 DOH2 7.7921742528 9.0170761088 2.1094229801 SOLV 506 0.0000000000 2585 509 SWM4 OM 7.7202996707 8.8338570940 1.8171047291 SOLV 506 0.0000000000 2586 509 SWM4 H1 6.9712901155 8.4741435650 1.7729271665 SOLV 506 0.0000000000 2587 509 SWM4 H2 8.4172924266 8.6967025606 1.3837997643 SOLV 506 0.0000000000 2588 510 SWM4 OH2 10.4778806178 3.6344620230 -2.0042924597 SOLV 507 0.0000000000 2589 510 SWM4 DOH2 10.5246485404 3.6530059505 -1.9244671303 SOLV 507 0.0000000000 2590 510 SWM4 OM 10.3054990904 3.7521356828 -2.1234696992 SOLV 507 0.0000000000 2591 510 SWM4 H1 10.3798435358 4.5807796543 -2.1096726857 SOLV 507 0.0000000000 2592 510 SWM4 H2 9.7355017833 3.2618418835 -2.4799405474 SOLV 507 0.0000000000 2593 511 SWM4 OH2 14.4575905838 7.0833520377 0.6348975571 SOLV 508 0.0000000000 2594 511 SWM4 DOH2 14.4666720471 7.1218287486 0.5204731666 SOLV 508 0.0000000000 2595 511 SWM4 OM 14.3273860039 6.9616531729 0.7961484165 SOLV 508 0.0000000000 2596 511 SWM4 H1 13.5101310867 7.1153213795 0.7672270816 SOLV 508 0.0000000000 2597 511 SWM4 H2 14.7702613154 6.4580617355 1.2887173687 SOLV 508 0.0000000000 2598 512 SWM4 OH2 5.9186705895 6.9270420069 1.6876375605 SOLV 509 0.0000000000 2599 512 SWM4 DOH2 5.9151862451 7.0112364809 1.7451973283 SOLV 509 0.0000000000 2600 512 SWM4 OM 5.9392825408 6.6924365037 1.7356069092 SOLV 509 0.0000000000 2601 512 SWM4 H1 6.1304115984 6.2206515589 1.0773876303 SOLV 509 0.0000000000 2602 512 SWM4 H2 5.8074207559 6.4896431529 2.5317555755 SOLV 509 0.0000000000 2603 513 SWM4 OH2 3.7670905953 12.6795420180 -5.2866724362 SOLV 510 0.0000000000 2604 513 SWM4 DOH2 3.8934389149 12.6745990798 -5.2137827975 SOLV 510 0.0000000000 2605 513 SWM4 OM 3.9790949616 12.6372616155 -5.3917066562 SOLV 510 0.0000000000 2606 513 SWM4 H1 3.9513804340 12.5977125306 -6.2223795393 SOLV 510 0.0000000000 2607 513 SWM4 H2 4.6163780631 12.5552435940 -4.8630350694 SOLV 510 0.0000000000 2608 514 SWM4 OH2 3.3645706029 7.9500420401 0.8542075615 SOLV 511 0.0000000000 2609 514 SWM4 DOH2 3.3604308780 8.0351943409 0.7893356368 SOLV 511 0.0000000000 2610 514 SWM4 OM 3.4609616801 7.7711413371 0.9825390906 SOLV 511 0.0000000000 2611 514 SWM4 H1 4.2840592523 7.8278725434 1.0905162793 SOLV 511 0.0000000000 2612 514 SWM4 H2 2.9150196862 7.2000123298 1.2435566337 SOLV 511 0.0000000000 2613 515 SWM4 OH2 4.5858206140 6.2622020070 -6.2545024470 SOLV 512 0.0000000000 2614 515 SWM4 DOH2 4.6149303574 6.2407328819 -6.2230325946 SOLV 512 0.0000000000 2615 515 SWM4 OM 4.7727741642 6.2467716068 -6.1042495530 SOLV 512 0.0000000000 2616 515 SWM4 H1 5.0309799587 5.4704528158 -5.9525303647 SOLV 512 0.0000000000 2617 515 SWM4 H2 5.0521225414 6.9787230235 -5.8239410560 SOLV 512 0.0000000000 2618 516 SWM4 OH2 2.8898505706 9.2615020138 -5.1854824198 SOLV 513 0.0000000000 2619 516 SWM4 DOH2 2.9393739900 9.3084290292 -5.2153589694 SOLV 513 0.0000000000 2620 516 SWM4 OM 3.0650321828 9.3885478995 -5.2900599823 SOLV 513 0.0000000000 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6.3406705717 5.4783320479 -14.7101724923 SOLV 521 0.0000000000 2659 524 SWM4 DOH2 6.2821856607 5.5677836192 -14.7089581865 SOLV 521 0.0000000000 2660 524 SWM4 OM 6.5693688844 5.4098603173 -14.6823440844 SOLV 521 0.0000000000 2661 524 SWM4 H1 6.8320103494 4.8485729224 -15.2376212875 SOLV 521 0.0000000000 2662 524 SWM4 H2 6.9643000470 5.7742723318 -14.0470525138 SOLV 521 0.0000000000 2663 525 SWM4 OH2 11.3666806279 5.7714820321 -12.2531224333 SOLV 522 0.0000000000 2664 525 SWM4 DOH2 11.3462087348 5.7363821460 -12.2631388437 SOLV 522 0.0000000000 2665 525 SWM4 OM 11.3922688147 5.8098571299 -12.0172447908 SOLV 522 0.0000000000 2666 525 SWM4 H1 11.5448106882 5.1248014315 -11.5702627497 SOLV 522 0.0000000000 2667 525 SWM4 H2 11.3133003206 6.6052516776 -11.7860139269 SOLV 522 0.0000000000 2668 526 SWM4 OH2 5.6012205886 4.2785619989 0.5614275611 SOLV 523 0.0000000000 2669 526 SWM4 DOH2 5.5646802497 4.2353702812 0.5817856196 SOLV 523 0.0000000000 2670 526 SWM4 OM 5.7133507702 4.1274498973 0.7109521712 SOLV 523 0.0000000000 2671 526 SWM4 H1 5.2350409530 3.5128227086 1.0038967778 SOLV 523 0.0000000000 2672 526 SWM4 H2 6.5140702600 4.3075819980 0.8479379298 SOLV 523 0.0000000000 2673 527 SWM4 OH2 7.5743006015 3.6290020143 2.0971375646 SOLV 524 0.0000000000 2674 527 SWM4 DOH2 7.5419565136 3.6235472938 2.2364070451 SOLV 524 0.0000000000 2675 527 SWM4 OM 7.6792524472 3.4205272395 2.1544877046 SOLV 524 0.0000000000 2676 527 SWM4 H1 8.4726628111 3.3550202554 1.9124784313 SOLV 524 0.0000000000 2677 527 SWM4 H2 7.1876129746 2.8866026359 2.5613969210 SOLV 524 0.0000000000 2678 528 SWM4 OH2 -4.1343193986 -5.9353980017 9.8585575266 SOLV 525 0.0000000000 2679 528 SWM4 DOH2 -4.1270792025 -6.0637858897 9.7908564240 SOLV 525 0.0000000000 2680 528 SWM4 OM -4.2469530743 -5.7982875639 9.6964462642 SOLV 525 0.0000000000 2681 528 SWM4 H1 -4.0452087679 -4.9915763684 9.7262669268 SOLV 525 0.0000000000 2682 528 SWM4 H2 -4.7725585325 -6.2107577970 9.2004982897 SOLV 525 0.0000000000 2683 529 SWM4 OH2 -5.2011894343 -6.6803279741 13.2773775733 SOLV 526 0.0000000000 2684 529 SWM4 DOH2 -5.1242469785 -6.6613323491 13.3047910980 SOLV 526 0.0000000000 2685 529 SWM4 OM -5.2751533608 -6.9086058661 13.2638051619 SOLV 526 0.0000000000 2686 529 SWM4 H1 -5.2394392733 -7.3266976536 13.9823377455 SOLV 526 0.0000000000 2687 529 SWM4 H2 -5.5235377658 -7.1468874387 12.5062476092 SOLV 526 0.0000000000 2688 530 SWM4 OH2 -12.8326893907 -7.0661179878 14.8703675234 SOLV 527 0.0000000000 2689 530 SWM4 DOH2 -12.8595879797 -7.0498335926 14.8710377180 SOLV 527 0.0000000000 2690 530 SWM4 OM -12.6800895232 -7.0664892225 15.0560523260 SOLV 527 0.0000000000 2691 530 SWM4 H1 -12.7914805750 -7.6917876254 15.5936079443 SOLV 527 0.0000000000 2692 530 SWM4 H2 -12.1299187322 -6.4422583846 15.0524071850 SOLV 527 0.0000000000 2693 531 SWM4 OH2 -1.4951694153 -3.7412879747 11.5788875615 SOLV 528 0.0000000000 2694 531 SWM4 DOH2 -1.4107503044 -3.7119721877 11.5582903756 SOLV 528 0.0000000000 2695 531 SWM4 OM -1.5882425105 -3.7412223007 11.8004796881 SOLV 528 0.0000000000 2696 531 SWM4 H1 -1.9358994329 -4.4616876140 12.0294471569 SOLV 528 0.0000000000 2697 531 SWM4 H2 -1.5081987567 -3.0205681357 12.2086561315 SOLV 528 0.0000000000 2698 532 SWM4 OH2 -11.9093794244 -2.6162279826 13.4052774814 SOLV 529 0.0000000000 2699 532 SWM4 DOH2 -11.9443367065 -2.5849914128 13.4417988243 SOLV 529 0.0000000000 2700 532 SWM4 OM -11.7921303296 -2.8152826633 13.3389786907 SOLV 529 0.0000000000 2701 532 SWM4 H1 -12.2788592659 -3.4181765252 13.0357071295 SOLV 529 0.0000000000 2702 532 SWM4 H2 -10.9682711190 -2.7847379016 13.4516182709 SOLV 529 0.0000000000 2703 533 SWM4 OH2 -15.2993293602 -8.9559679679 8.7981575980 SOLV 530 0.0000000000 2704 533 SWM4 DOH2 -15.3179481424 -8.9216604797 8.8016318548 SOLV 530 0.0000000000 2705 533 SWM4 OM -15.5061936117 -8.9013485814 8.6886602570 SOLV 530 0.0000000000 2706 533 SWM4 H1 -15.7469904282 -8.1100975097 8.7798070915 SOLV 530 0.0000000000 2707 533 SWM4 H2 -15.8602102686 -9.5355479851 8.2826669467 SOLV 530 0.0000000000 2708 534 SWM4 OH2 -14.5887194288 -6.7940079554 10.9239575358 SOLV 531 0.0000000000 2709 534 SWM4 DOH2 -14.6295703299 -6.8077168814 10.9413521202 SOLV 531 0.0000000000 2710 534 SWM4 OM -14.3936318498 -6.9335210760 10.9083807255 SOLV 531 0.0000000000 2711 534 SWM4 H1 -14.3753692595 -7.5638461527 11.4512560206 SOLV 531 0.0000000000 2712 534 SWM4 H2 -13.8509592614 -6.7043374556 10.3207167948 SOLV 531 0.0000000000 2713 535 SWM4 OH2 -6.8117494331 -4.2481880078 13.6834776061 SOLV 532 0.0000000000 2714 535 SWM4 DOH2 -6.8760555440 -4.2473282557 13.7551322910 SOLV 532 0.0000000000 2715 535 SWM4 OM -6.6014688030 -4.3644853659 13.6882381117 SOLV 532 0.0000000000 2716 535 SWM4 H1 -6.5079597156 -4.9340475407 13.0888873202 SOLV 532 0.0000000000 2717 535 SWM4 H2 -6.0903499927 -4.1293177741 14.3012772328 SOLV 532 0.0000000000 2718 536 SWM4 OH2 1.8512305873 -12.6466579242 14.5440974737 SOLV 533 0.0000000000 2719 536 SWM4 DOH2 1.7843545798 -12.6740051840 14.5652291754 SOLV 533 0.0000000000 2720 536 SWM4 OM 1.9486040504 -12.4269378831 14.5467681739 SOLV 533 0.0000000000 2721 536 SWM4 H1 1.9004496788 -12.0365382295 15.2800077287 SOLV 533 0.0000000000 2722 536 SWM4 H2 2.2767396678 -12.1855678226 13.8212069891 SOLV 533 0.0000000000 2723 537 SWM4 OH2 -3.6710494130 -9.8539479534 14.0109575717 SOLV 534 0.0000000000 2724 537 SWM4 DOH2 -3.6447534356 -9.8812690722 14.0499705248 SOLV 534 0.0000000000 2725 537 SWM4 OM -3.6635647063 -10.0055929715 13.8246420448 SOLV 534 0.0000000000 2726 537 SWM4 H1 -3.5284591699 -10.8002471593 14.0311181334 SOLV 534 0.0000000000 2727 537 SWM4 H2 -3.7771492003 -9.6469673774 13.0824481892 SOLV 534 0.0000000000 2728 538 SWM4 OH2 -10.5162194472 -11.7523079397 11.2834375442 SOLV 535 0.0000000000 2729 538 SWM4 DOH2 -10.5542689413 -11.7457143499 11.3356935788 SOLV 535 0.0000000000 2730 538 SWM4 OM -10.6012344803 -11.6892727233 11.0676491428 SOLV 535 0.0000000000 2731 538 SWM4 H1 -10.4731094865 -10.8924583992 10.8650678899 SOLV 535 0.0000000000 2732 538 SWM4 H2 -10.9738095435 -12.3048370690 10.6497589256 SOLV 535 0.0000000000 2733 539 SWM4 OH2 -2.7939494172 -11.6217479234 9.6842675232 SOLV 536 0.0000000000 2734 539 SWM4 DOH2 -2.8165884753 -11.6236381569 9.6739735922 SOLV 536 0.0000000000 2735 539 SWM4 OM -2.5567592775 -11.5829360442 9.6846570852 SOLV 536 0.0000000000 2736 539 SWM4 H1 -2.1475206386 -11.9504273945 10.3090261400 SOLV 536 0.0000000000 2737 539 SWM4 H2 -2.2840101667 -11.1038494067 9.0614075606 SOLV 536 0.0000000000 2738 540 SWM4 OH2 -13.8960693444 -9.3557279747 12.0455776369 SOLV 537 0.0000000000 2739 540 SWM4 DOH2 -13.9440769420 -9.3378373042 12.1057273867 SOLV 537 0.0000000000 2740 540 SWM4 OM -13.7570853805 -9.5247285313 11.9461395350 SOLV 537 0.0000000000 2741 540 SWM4 H1 -13.2424109894 -9.9055563755 12.4775880601 SOLV 537 0.0000000000 2742 540 SWM4 H2 -13.8721396806 -9.6298265873 11.1287779261 SOLV 537 0.0000000000 2743 541 SWM4 OH2 -8.7396194320 -7.8055979598 11.2607276130 SOLV 538 0.0000000000 2744 541 SWM4 DOH2 -8.7779851654 -7.7736648663 11.2926950850 SOLV 538 0.0000000000 2745 541 SWM4 OM -8.7334703280 -8.0448829415 11.2824204426 SOLV 538 0.0000000000 2746 541 SWM4 H1 -8.1235217003 -8.3320571783 11.7701267180 SOLV 538 0.0000000000 2747 541 SWM4 H2 -9.3257388998 -8.4457259976 10.8570880959 SOLV 538 0.0000000000 2748 542 SWM4 OH2 -11.7060294833 -12.8344679420 15.3575176134 SOLV 539 0.0000000000 2749 542 SWM4 DOH2 -11.7414982456 -12.8051603866 15.3994349111 SOLV 539 0.0000000000 2750 542 SWM4 OM -11.8879146752 -12.6792746091 15.3330555587 SOLV 539 0.0000000000 2751 542 SWM4 H1 -11.9248603644 -12.3044086474 14.5911193701 SOLV 539 0.0000000000 2752 542 SWM4 H2 -12.3739388895 -12.6079174351 16.0046574495 SOLV 539 0.0000000000 2753 543 SWM4 OH2 -4.3370494224 -3.3343579782 8.9014275011 SOLV 540 0.0000000000 2754 543 SWM4 DOH2 -4.2104966980 -3.4021535184 8.9276323044 SOLV 540 0.0000000000 2755 543 SWM4 OM -4.4641599841 -3.2160281759 8.7352752264 SOLV 540 0.0000000000 2756 543 SWM4 H1 -4.6325379679 -3.6571297970 8.0501171517 SOLV 540 0.0000000000 2757 543 SWM4 H2 -4.6612686830 -2.4346876079 8.9426871990 SOLV 540 0.0000000000 2758 544 SWM4 OH2 -9.1368893705 -5.1588979614 15.6448875621 SOLV 541 0.0000000000 2759 544 SWM4 DOH2 -9.1962764474 -5.2681508930 15.6659359176 SOLV 541 0.0000000000 2760 544 SWM4 OM -9.1422510779 -4.9225847902 15.6013789212 SOLV 541 0.0000000000 2761 544 SWM4 H1 -9.8769787236 -4.5607488332 15.7484078724 SOLV 541 0.0000000000 2762 544 SWM4 H2 -8.4229398041 -4.6049386364 15.3292476181 SOLV 541 0.0000000000 2763 545 SWM4 OH2 -1.0301094074 -12.3308180412 11.6648576048 SOLV 542 0.0000000000 2764 545 SWM4 DOH2 -1.0127064517 -12.3596051189 11.5998061115 SOLV 542 0.0000000000 2765 545 SWM4 OM -0.9397478315 -12.3909575912 11.8792955236 SOLV 542 0.0000000000 2766 545 SWM4 H1 -1.2453092754 -13.0964768543 12.1974567138 SOLV 542 0.0000000000 2767 545 SWM4 H2 -0.3743701414 -11.8583576636 12.1777070554 SOLV 542 0.0000000000 2768 546 SWM4 OH2 -12.1122994433 -10.9422879715 13.3097375591 SOLV 543 0.0000000000 2769 546 SWM4 DOH2 -12.2090459737 -10.8761116825 13.3008047828 SOLV 543 0.0000000000 2770 546 SWM4 OM -11.8814012985 -10.9094160678 13.2516754856 SOLV 543 0.0000000000 2771 546 SWM4 H1 -11.4986706511 -10.3095277353 13.6829766327 SOLV 543 0.0000000000 2772 546 SWM4 H2 -11.6002303015 -11.4147875648 12.6534281658 SOLV 543 0.0000000000 2773 547 SWM4 OH2 -14.6083693546 -3.5238079582 7.2139675279 SOLV 544 0.0000000000 2774 547 SWM4 DOH2 -14.6408377625 -3.5700026649 7.1553850734 SOLV 544 0.0000000000 2775 547 SWM4 OM -14.6547952661 -3.3049543470 7.1261416105 SOLV 544 0.0000000000 2776 547 SWM4 H1 -14.8802787068 -3.2947074193 6.3252577544 SOLV 544 0.0000000000 2777 547 SWM4 H2 -14.5628006880 -2.6859273449 7.6744979140 SOLV 544 0.0000000000 2778 548 SWM4 OH2 -0.9833994067 -1.9022179743 13.9268175615 SOLV 545 0.0000000000 2779 548 SWM4 DOH2 -0.8960006447 -1.9703444432 13.9215081551 SOLV 545 0.0000000000 2780 548 SWM4 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0.6804015964 10.1351970899 SOLV 547 0.0000000000 2793 551 SWM4 OH2 -1.5716294150 -2.2200179774 9.0606375625 SOLV 548 0.0000000000 2794 551 SWM4 DOH2 -1.4949717429 -2.1644667480 9.0777323132 SOLV 548 0.0000000000 2795 551 SWM4 OM -1.6098708047 -2.4523883314 9.1086717806 SOLV 548 0.0000000000 2796 551 SWM4 H1 -1.8291473386 -2.9100081597 8.4492284399 SOLV 548 0.0000000000 2797 551 SWM4 H2 -1.5005484669 -2.6628986009 9.9062270486 SOLV 548 0.0000000000 2798 552 SWM4 OH2 -5.4130694119 -6.6913979670 7.3105875442 SOLV 549 0.0000000000 2799 552 SWM4 DOH2 -5.3438903899 -6.7845312955 7.3177897883 SOLV 549 0.0000000000 2800 552 SWM4 OM -5.4172722238 -6.5703428791 7.1029974249 SOLV 549 0.0000000000 2801 552 SWM4 H1 -6.1245206080 -6.1564296061 6.9586384276 SOLV 549 0.0000000000 2802 552 SWM4 H2 -4.7221080961 -6.6361891343 6.6504760917 SOLV 549 0.0000000000 2803 553 SWM4 OH2 1.9563205871 -7.3135479673 15.6040275253 SOLV 550 0.0000000000 2804 553 SWM4 DOH2 1.9115825053 -7.3680869006 15.5261729415 SOLV 550 0.0000000000 2805 553 SWM4 OM 1.9178499548 -7.1279933094 15.4561927446 SOLV 550 0.0000000000 2806 553 SWM4 H1 1.3037315061 -6.6189882241 15.6931179403 SOLV 550 0.0000000000 2807 553 SWM4 H2 2.4213512436 -7.1034597562 14.7941869936 SOLV 550 0.0000000000 2808 554 SWM4 OH2 -2.0072994196 -6.4820679731 8.2621775783 SOLV 551 0.0000000000 2809 554 SWM4 DOH2 -1.9282053011 -6.3568858922 8.0984906516 SOLV 551 0.0000000000 2810 554 SWM4 OM -2.0656915895 -6.5816228586 8.4729970093 SOLV 551 0.0000000000 2811 554 SWM4 H1 -2.7391991460 -6.2536969237 8.8352347299 SOLV 551 0.0000000000 2812 554 SWM4 H2 -1.5600783123 -7.1957978065 8.7169257110 SOLV 551 0.0000000000 2813 555 SWM4 OH2 -10.3619293674 -5.8514479479 10.1446775561 SOLV 552 0.0000000000 2814 555 SWM4 DOH2 -10.3804557960 -5.7771941918 10.1575299048 SOLV 552 0.0000000000 2815 555 SWM4 OM -10.3090244036 -6.0650244483 10.0479726725 SOLV 552 0.0000000000 2816 555 SWM4 H1 -10.6924087070 -6.2221063635 9.3263787560 SOLV 552 0.0000000000 2817 555 SWM4 H2 -9.7735197831 -6.5220475406 10.4915069992 SOLV 552 0.0000000000 2818 556 SWM4 OH2 -8.9951794849 -2.4233879828 12.8258975501 SOLV 553 0.0000000000 2819 556 SWM4 DOH2 -9.0293655166 -2.4248351175 12.8436290602 SOLV 553 0.0000000000 2820 556 SWM4 OM -8.8650370901 -2.6182699393 12.7725149668 SOLV 553 0.0000000000 2821 556 SWM4 H1 -9.0900494068 -3.0020767790 12.0693571318 SOLV 553 0.0000000000 2822 556 SWM4 H2 -8.2658202409 -2.7948171673 13.3221791731 SOLV 553 0.0000000000 2823 557 SWM4 OH2 -9.9953794094 -7.0828879782 13.7781775633 SOLV 554 0.0000000000 2824 557 SWM4 DOH2 -10.0773343096 -7.1951305992 13.8412501597 SOLV 554 0.0000000000 2825 557 SWM4 OM -9.8140311051 -6.9272239958 13.7527374905 SOLV 554 0.0000000000 2826 557 SWM4 H1 -9.4301290877 -6.9614681997 13.0152979406 SOLV 554 0.0000000000 2827 557 SWM4 H2 -9.6764901929 -6.4453889113 14.4170275684 SOLV 554 0.0000000000 2828 558 SWM4 OH2 -3.6861594092 -1.5796979675 14.5122275231 SOLV 555 0.0000000000 2829 558 SWM4 DOH2 -3.6575022318 -1.5478049987 14.4691403862 SOLV 555 0.0000000000 2830 558 SWM4 OM -3.7761065186 -1.6150124326 14.7322914587 SOLV 555 0.0000000000 2831 558 SWM4 H1 -3.9265003993 -0.9173873155 15.1601467941 SOLV 555 0.0000000000 2832 558 SWM4 H2 -3.8843382484 -2.4141772186 14.9371872416 SOLV 555 0.0000000000 2833 559 SWM4 OH2 -5.4098594010 -0.5829279686 9.3826075511 SOLV 556 0.0000000000 2834 559 SWM4 DOH2 -5.4066256851 -0.5545484393 9.3437358718 SOLV 556 0.0000000000 2835 559 SWM4 OM -5.4281780458 -0.3708846966 9.4942666761 SOLV 556 0.0000000000 2836 559 SWM4 H1 -4.9361002558 -0.2872983889 10.1600264820 SOLV 556 0.0000000000 2837 559 SWM4 H2 -5.9729285674 0.1552309012 9.1495674986 SOLV 556 0.0000000000 2838 560 SWM4 OH2 -11.3716593476 -6.7820180153 7.7339575579 SOLV 557 0.0000000000 2839 560 SWM4 DOH2 -11.4058800169 -6.8884857010 7.7239041226 SOLV 557 0.0000000000 2840 560 SWM4 OM -11.5698710735 -6.7597034997 7.5998682934 SOLV 557 0.0000000000 2841 560 SWM4 H1 -11.6635297820 -6.0138469616 7.2430855796 SOLV 557 0.0000000000 2842 560 SWM4 H2 -12.0461394187 -7.4413982552 7.5710974149 SOLV 557 0.0000000000 2843 561 SWM4 OH2 1.7516305811 -1.2034979662 4.1366575504 SOLV 558 0.0000000000 2844 561 SWM4 DOH2 1.6834286934 -1.2293847867 4.1343417780 SOLV 558 0.0000000000 2845 561 SWM4 OM 1.9524086819 -1.0734803277 4.1600936684 SOLV 558 0.0000000000 2846 561 SWM4 H1 1.8249806154 -0.2644810312 4.3071870071 SOLV 558 0.0000000000 2847 561 SWM4 H2 2.6571385843 -1.5086370099 4.0803863640 SOLV 558 0.0000000000 2848 562 SWM4 OH2 -15.5283793932 -1.6387179636 13.4329575075 SOLV 559 0.0000000000 2849 562 SWM4 DOH2 -15.5176315700 -1.6300304191 13.4264483846 SOLV 559 0.0000000000 2850 562 SWM4 OM -15.3573767653 -1.5074482465 13.5392215717 SOLV 559 0.0000000000 2851 562 SWM4 H1 -14.5823197526 -1.7830173365 13.4139073352 SOLV 559 0.0000000000 2852 562 SWM4 H2 -15.6407486084 -0.8544383948 13.9700769418 SOLV 559 0.0000000000 2853 563 SWM4 OH2 -5.9375494120 2.3735420301 7.7975275866 SOLV 560 0.0000000000 2854 563 SWM4 DOH2 -5.8527485044 2.3446574323 7.8669031512 SOLV 560 0.0000000000 2855 563 SWM4 OM -5.9462734111 2.5433766284 7.6276870704 SOLV 560 0.0000000000 2856 563 SWM4 H1 -6.0129514982 2.2522622116 6.8510479736 SOLV 560 0.0000000000 2857 563 SWM4 H2 -5.9046796698 3.3228123650 7.9159883926 SOLV 560 0.0000000000 2858 564 SWM4 OH2 -12.2841693989 1.1622420343 9.5784275755 SOLV 561 0.0000000000 2859 564 SWM4 DOH2 -12.2967368735 1.2558084238 9.5083926893 SOLV 561 0.0000000000 2860 564 SWM4 OM -12.4275282477 1.0177942319 9.7062898272 SOLV 561 0.0000000000 2861 564 SWM4 H1 -12.1321289594 0.8142830441 10.4570763704 SOLV 561 0.0000000000 2862 564 SWM4 H2 -13.1351283710 0.8059736647 9.3231467229 SOLV 561 0.0000000000 2863 565 SWM4 OH2 -2.8359494184 1.5275620279 4.7997675814 SOLV 562 0.0000000000 2864 565 SWM4 DOH2 -2.9359974601 1.4917469587 4.7666671292 SOLV 562 0.0000000000 2865 565 SWM4 OM -2.7581674105 1.3195069037 4.8915755208 SOLV 562 0.0000000000 2866 565 SWM4 H1 -2.4611100240 0.7831742098 4.3290297100 SOLV 562 0.0000000000 2867 565 SWM4 H2 -2.8315790724 1.2576209967 5.7180960764 SOLV 562 0.0000000000 2868 566 SWM4 OH2 -3.1671394024 1.4532720325 7.5489876013 SOLV 563 0.0000000000 2869 566 SWM4 DOH2 -3.0495621410 1.5030125634 7.5089405441 SOLV 563 0.0000000000 2870 566 SWM4 OM -3.3014544195 1.3283139556 7.7042635139 SOLV 563 0.0000000000 2871 566 SWM4 H1 -4.1021569811 1.5534623386 7.7276858917 SOLV 563 0.0000000000 2872 566 SWM4 H2 -2.8869480259 0.7438729810 8.1273070230 SOLV 563 0.0000000000 2873 567 SWM4 OH2 -1.6590394062 -6.2869479606 3.5770875585 SOLV 564 0.0000000000 2874 567 SWM4 DOH2 -1.5243365946 -6.3116410820 3.6298975893 SOLV 564 0.0000000000 2875 567 SWM4 OM -1.4762230639 -6.2508274055 3.4253009867 SOLV 564 0.0000000000 2876 567 SWM4 H1 -1.6169574702 -6.5095583211 2.6470877466 SOLV 564 0.0000000000 2877 567 SWM4 H2 -0.8098298964 -5.8882376378 3.7670766252 SOLV 564 0.0000000000 2878 568 SWM4 OH2 -6.0862893823 -12.4111279027 4.2474175676 SOLV 565 0.0000000000 2879 568 SWM4 DOH2 -6.0163279532 -12.3029555656 4.2026220945 SOLV 565 0.0000000000 2880 568 SWM4 OM -6.1909620732 -12.5859481298 4.3748823647 SOLV 565 0.0000000000 2881 568 SWM4 H1 -6.3398092195 -12.3919664566 5.1702268402 SOLV 565 0.0000000000 2882 568 SWM4 H2 -6.3430784130 -13.2825869380 3.9460351262 SOLV 565 0.0000000000 2883 569 SWM4 OH2 -10.3197894011 -9.6600579460 14.6826575594 SOLV 566 0.0000000000 2884 569 SWM4 DOH2 -10.3695004597 -9.6378727454 14.6988483196 SOLV 566 0.0000000000 2885 569 SWM4 OM -10.4438001467 -9.4782851568 14.7793304559 SOLV 566 0.0000000000 2886 569 SWM4 H1 -10.9615793773 -9.7003281624 15.3916667744 SOLV 566 0.0000000000 2887 569 SWM4 H2 -10.2825899981 -8.7335895519 14.4449584718 SOLV 566 0.0000000000 2888 570 SWM4 OH2 -10.3228794521 -9.4390479802 9.5946575107 SOLV 567 0.0000000000 2889 570 SWM4 DOH2 -10.3151816824 -9.4313279537 9.6005278566 SOLV 567 0.0000000000 2890 570 SWM4 OM -10.4135504066 -9.5861771901 9.4276324310 SOLV 567 0.0000000000 2891 570 SWM4 H1 -11.2155881930 -9.7794384864 9.5360384692 SOLV 567 0.0000000000 2892 570 SWM4 H2 -9.8722194829 -9.8159574533 8.8389780163 SOLV 567 0.0000000000 2893 571 SWM4 OH2 -4.7873293707 -9.0230179284 8.4117375663 SOLV 568 0.0000000000 2894 571 SWM4 DOH2 -4.7643671212 -9.0871844680 8.4388203590 SOLV 568 0.0000000000 2895 571 SWM4 OM -4.7234064437 -8.8845949479 8.2259458219 SOLV 568 0.0000000000 2896 571 SWM4 H1 -5.1962986507 -8.2081591871 8.1202159089 SOLV 568 0.0000000000 2897 571 SWM4 H2 -4.0667089845 -9.1630074831 7.7974478629 SOLV 568 0.0000000000 2898 572 SWM4 OH2 -3.7825594147 -9.5769780447 11.2257075930 SOLV 569 0.0000000000 2899 572 SWM4 DOH2 -3.7364315006 -9.5857755538 11.3200257262 SOLV 569 0.0000000000 2900 572 SWM4 OM -3.7854903563 -9.6237031216 10.9899664648 SOLV 569 0.0000000000 2901 572 SWM4 H1 -3.9781082628 -8.9712983077 10.5107674342 SOLV 569 0.0000000000 2902 572 SWM4 H2 -3.6012996424 -10.4104570129 10.7913397323 SOLV 569 0.0000000000 2903 573 SWM4 OH2 -9.2039993635 -11.9654778914 3.3484575690 SOLV 570 0.0000000000 2904 573 SWM4 DOH2 -9.1022036614 -11.8879817209 3.4382267354 SOLV 570 0.0000000000 2905 573 SWM4 OM -9.4396883784 -11.9805250270 3.3930671957 SOLV 570 0.0000000000 2906 573 SWM4 H1 -9.6349278216 -12.4104673658 4.0781947028 SOLV 570 0.0000000000 2907 573 SWM4 H2 -9.9221283809 -11.5938469965 2.8362056121 SOLV 570 0.0000000000 2908 574 SWM4 OH2 -15.9616594352 -12.2235280077 10.4003275066 SOLV 571 0.0000000000 2909 574 SWM4 DOH2 -15.9743296766 -12.2300684722 10.3489871001 SOLV 571 0.0000000000 2910 574 SWM4 OM -15.7400927305 -12.3166342838 10.3980673578 SOLV 571 0.0000000000 2911 574 SWM4 H1 -15.3308894893 -12.2523175418 11.1197174190 SOLV 571 0.0000000000 2912 574 SWM4 H2 -15.5122299047 -12.6486578441 9.6699184237 SOLV 571 0.0000000000 2913 575 SWM4 OH2 -14.6874494386 -11.4773279812 5.8243675232 SOLV 572 0.0000000000 2914 575 SWM4 DOH2 -14.6963452653 -11.5176465842 5.8416017135 SOLV 572 0.0000000000 2915 575 SWM4 OM -14.7373314620 -11.2473359544 5.7755707632 SOLV 572 0.0000000000 2916 575 SWM4 H1 -14.2132786544 -10.8863374183 5.2394573721 SOLV 572 0.0000000000 2917 575 SWM4 H2 -15.4048104170 -10.9470379336 6.1713785823 SOLV 572 0.0000000000 2918 576 SWM4 OH2 -4.5186394072 -7.9388479929 15.8969475565 SOLV 573 0.0000000000 2919 576 SWM4 DOH2 -4.4365280270 -7.8665335021 15.8604702442 SOLV 573 0.0000000000 2920 576 SWM4 OM -4.5425535969 -8.1779723309 15.9005964314 SOLV 573 0.0000000000 2921 576 SWM4 H1 -4.1951586995 -8.5698757903 15.2539958931 SOLV 573 0.0000000000 2922 576 SWM4 H2 -4.9587092536 -8.4736274914 16.5576884710 SOLV 573 0.0000000000 2923 577 SWM4 OH2 -7.7413494229 -12.0112979388 10.6810675590 SOLV 574 0.0000000000 2924 577 SWM4 DOH2 -7.7155081683 -12.0544258607 10.6171301206 SOLV 574 0.0000000000 2925 577 SWM4 OM -7.8245433168 -12.0120712051 10.9065533794 SOLV 574 0.0000000000 2926 577 SWM4 H1 -8.6522376678 -11.9546172865 10.9696669245 SOLV 574 0.0000000000 2927 577 SWM4 H2 -7.2360591916 -12.0717481385 11.4917874251 SOLV 574 0.0000000000 2928 578 SWM4 OH2 -12.9130094394 -10.3826679306 9.5078275446 SOLV 575 0.0000000000 2929 578 SWM4 DOH2 -12.8065753177 -10.3171967731 9.5141215866 SOLV 575 0.0000000000 2930 578 SWM4 OM -13.0345823435 -10.5348931507 9.3670681992 SOLV 575 0.0000000000 2931 578 SWM4 H1 -13.8022088818 -10.2831177819 9.1677883891 SOLV 575 0.0000000000 2932 578 SWM4 H2 -12.6165184371 -11.2243660970 9.1616180154 SOLV 575 0.0000000000 2933 579 SWM4 OH2 -9.2598294181 -10.3824079184 7.1642875866 SOLV 576 0.0000000000 2934 579 SWM4 DOH2 -9.2576926072 -10.4220109569 7.2332562902 SOLV 576 0.0000000000 2935 579 SWM4 OM -9.1128487816 -10.2186386055 7.0676338030 SOLV 576 0.0000000000 2936 579 SWM4 H1 -8.3282802672 -10.2534070257 7.3425968997 SOLV 576 0.0000000000 2937 579 SWM4 H2 -9.4747984915 -9.7129775169 6.5147588445 SOLV 576 0.0000000000 2938 580 SWM4 OH2 -3.3361594135 -12.7766680414 13.9452475464 SOLV 577 0.0000000000 2939 580 SWM4 DOH2 -3.2320137669 -12.7406660519 13.9723785354 SOLV 577 0.0000000000 2940 580 SWM4 OM -3.5745749227 -12.7815373006 13.9152474745 SOLV 577 0.0000000000 2941 580 SWM4 H1 -4.0129963503 -12.6453574196 14.6092164887 SOLV 577 0.0000000000 2942 580 SWM4 H2 -3.8216677780 -12.9317182547 13.1350193923 SOLV 577 0.0000000000 2943 581 SWM4 OH2 -10.5858093643 -9.1881879750 4.7308975895 SOLV 578 0.0000000000 2944 581 SWM4 DOH2 -10.5828792344 -9.1443391566 4.6856424916 SOLV 578 0.0000000000 2945 581 SWM4 OM -10.5261203417 -9.2261654958 4.5012007639 SOLV 578 0.0000000000 2946 581 SWM4 H1 -11.1282996953 -9.5678082406 4.0396577881 SOLV 578 0.0000000000 2947 581 SWM4 H2 -9.7523193669 -8.9937179529 4.3023064139 SOLV 578 0.0000000000 2948 582 SWM4 OH2 -6.4213794187 -9.2239979629 12.5680276066 SOLV 579 0.0000000000 2949 582 SWM4 DOH2 -6.4347833820 -9.1551504328 12.6141245686 SOLV 579 0.0000000000 2950 582 SWM4 OM -6.3359111056 -9.4430929677 12.6176081464 SOLV 579 0.0000000000 2951 582 SWM4 H1 -5.8570375851 -9.7703373344 12.0209880276 SOLV 579 0.0000000000 2952 582 SWM4 H2 -6.5690394422 -9.7458065268 13.3567861522 SOLV 579 0.0000000000 2953 583 SWM4 OH2 -11.4194094035 -13.0873879473 8.9865076223 SOLV 580 0.0000000000 2954 583 SWM4 DOH2 -11.4294227728 -13.0243921285 9.0090693226 SOLV 580 0.0000000000 2955 583 SWM4 OM -11.3241631994 -13.2721394193 8.8658394836 SOLV 580 0.0000000000 2956 583 SWM4 H1 -11.7364591193 -13.9898571193 8.9510472511 SOLV 580 0.0000000000 2957 583 SWM4 H2 -10.6380001374 -13.0856484994 8.4336678410 SOLV 580 0.0000000000 2958 584 SWM4 OH2 -7.7947894361 -10.8353879071 14.9820675714 SOLV 581 0.0000000000 2959 584 SWM4 DOH2 -7.7500575779 -10.7149770813 14.9943999628 SOLV 581 0.0000000000 2960 584 SWM4 OM -7.8586638616 -10.6856957278 15.1589232032 SOLV 581 0.0000000000 2961 584 SWM4 H1 -8.6302587125 -10.3814378731 15.0923082855 SOLV 581 0.0000000000 2962 584 SWM4 H2 -7.2707296034 -10.5595375494 15.7340578782 SOLV 581 0.0000000000 2963 585 SWM4 OH2 -7.2505294193 -4.6226179779 6.6667075409 SOLV 582 0.0000000000 2964 585 SWM4 DOH2 -7.1736575243 -4.6204316832 6.5409391944 SOLV 582 0.0000000000 2965 585 SWM4 OM -7.4308599916 -4.7166969612 6.7947532805 SOLV 582 0.0000000000 2966 585 SWM4 H1 -7.9954270442 -5.1300866857 6.3444985431 SOLV 582 0.0000000000 2967 585 SWM4 H2 -7.3848089100 -4.5738187056 7.6131861837 SOLV 582 0.0000000000 2968 586 SWM4 OH2 -0.1006394117 -5.4897979662 15.4534676053 SOLV 583 0.0000000000 2969 586 SWM4 DOH2 -0.0569594631 -5.5460894923 15.4959135211 SOLV 583 0.0000000000 2970 586 SWM4 OM -0.1392889391 -5.3729099766 15.2470477944 SOLV 583 0.0000000000 2971 586 SWM4 H1 0.5412392364 -5.0331677842 14.9096882488 SOLV 583 0.0000000000 2972 586 SWM4 H2 -0.9309481844 -5.3765577816 14.9908780509 SOLV 583 0.0000000000 2973 587 SWM4 OH2 -12.1256993982 -5.3276179626 12.4364976404 SOLV 584 0.0000000000 2974 587 SWM4 DOH2 -12.1403226173 -5.3352779392 12.4524017381 SOLV 584 0.0000000000 2975 587 SWM4 OM -11.9570179956 -5.4970525001 12.4119169632 SOLV 584 0.0000000000 2976 587 SWM4 H1 -11.3809804044 -5.3300481821 11.8351502206 SOLV 584 0.0000000000 2977 587 SWM4 H2 -12.0480406111 -6.1512374632 12.9180071372 SOLV 584 0.0000000000 2978 588 SWM4 OH2 -5.1251193991 -3.1641879844 5.6921675524 SOLV 585 0.0000000000 2979 588 SWM4 DOH2 -5.2164415590 -3.2203918841 5.5773330767 SOLV 585 0.0000000000 2980 588 SWM4 OM -5.3298569755 -3.1216306256 5.8106458146 SOLV 585 0.0000000000 2981 588 SWM4 H1 -5.4202786873 -2.3373982968 6.0736481917 SOLV 585 0.0000000000 2982 588 SWM4 H2 -5.8281201100 -3.7834971458 5.8883053626 SOLV 585 0.0000000000 2983 589 SWM4 OH2 2.2503705752 -9.7319479865 6.2213775735 SOLV 586 0.0000000000 2984 589 SWM4 DOH2 2.2929864795 -9.7277626285 6.2304007119 SOLV 586 0.0000000000 2985 589 SWM4 OM 2.1572456260 -9.6264523464 6.0265337712 SOLV 586 0.0000000000 2986 589 SWM4 H1 1.6960002558 -10.1281473701 5.5491292812 SOLV 586 0.0000000000 2987 589 SWM4 H2 2.3507309136 -8.8214282487 5.9437092021 SOLV 586 0.0000000000 2988 590 SWM4 OH2 0.5455405891 -0.9459079757 6.6865875630 SOLV 587 0.0000000000 2989 590 SWM4 DOH2 0.6630105048 -0.9105995769 6.6581560865 SOLV 587 0.0000000000 2990 590 SWM4 OM 0.5259441061 -1.1528034747 6.5658568323 SOLV 587 0.0000000000 2991 590 SWM4 H1 0.1726514517 -1.7715260805 6.9956471391 SOLV 587 0.0000000000 2992 590 SWM4 H2 0.8228912587 -1.1289672151 5.7889296720 SOLV 587 0.0000000000 2993 591 SWM4 OH2 -2.2940694094 -6.1379579721 13.7077775787 SOLV 588 0.0000000000 2994 591 SWM4 DOH2 -2.2199843943 -6.1068307688 13.6827794476 SOLV 588 0.0000000000 2995 591 SWM4 OM -2.3919490862 -6.3448820699 13.6345131755 SOLV 588 0.0000000000 2996 591 SWM4 H1 -3.2223776728 -6.3697666459 13.6807076131 SOLV 588 0.0000000000 2997 591 SWM4 H2 -1.8429588080 -6.9149772046 13.3776578147 SOLV 588 0.0000000000 2998 592 SWM4 OH2 -9.7507594231 -1.8097979675 9.8406475064 SOLV 589 0.0000000000 2999 592 SWM4 DOH2 -9.7444990971 -1.9168942838 9.8059667261 SOLV 589 0.0000000000 3000 592 SWM4 OM -9.8231511117 -1.6050188772 9.7377368478 SOLV 589 0.0000000000 3001 592 SWM4 H1 -9.2235404014 -1.0363582505 9.6405262919 SOLV 589 0.0000000000 3002 592 SWM4 H2 -10.6309098592 -1.5848787653 9.5390480033 SOLV 589 0.0000000000 3003 593 SWM4 OH2 -13.9959894586 -6.9473879867 4.4278875686 SOLV 590 0.0000000000 3004 593 SWM4 DOH2 -13.9179775906 -6.9776427211 4.3466718513 SOLV 590 0.0000000000 3005 593 SWM4 OM -14.0463960171 -6.7540284322 4.5614425670 SOLV 590 0.0000000000 3006 593 SWM4 H1 -13.3799994435 -6.3206685757 4.8073674774 SOLV 590 0.0000000000 3007 593 SWM4 H2 -14.8577306466 -6.6314087283 4.6995374977 SOLV 590 0.0000000000 3008 594 SWM4 OH2 -8.3235294127 -4.1468079833 9.4170775828 SOLV 591 0.0000000000 3009 594 SWM4 DOH2 -8.3351780607 -4.1106287080 9.3364635688 SOLV 591 0.0000000000 3010 594 SWM4 OM -8.5248737531 -4.0511094321 9.5068991675 SOLV 591 0.0000000000 3011 594 SWM4 H1 -8.5645290553 -3.2213681117 9.4586059222 SOLV 591 0.0000000000 3012 594 SWM4 H2 -9.0641696027 -4.6056762415 9.8134678553 SOLV 591 0.0000000000 3013 595 SWM4 OH2 -7.8088694382 0.0025520268 15.7321875229 SOLV 592 0.0000000000 3014 595 SWM4 DOH2 -7.8529042562 0.0183761894 15.7833815581 SOLV 592 0.0000000000 3015 595 SWM4 OM -7.6254972390 0.1179753803 15.8361962590 SOLV 592 0.0000000000 3016 595 SWM4 H1 -7.4463993310 0.8571114601 15.4986282773 SOLV 592 0.0000000000 3017 595 SWM4 H2 -7.2773509268 -0.2892872972 16.4728172701 SOLV 592 0.0000000000 3018 596 SWM4 OH2 -9.6404493578 0.8749520292 8.9622975071 SOLV 593 0.0000000000 3019 596 SWM4 DOH2 -9.6638728810 0.9334563189 8.8695543179 SOLV 593 0.0000000000 3020 596 SWM4 OM -9.7631367852 1.0649870149 9.0435393820 SOLV 593 0.0000000000 3021 596 SWM4 H1 -10.5903993308 0.9806935048 9.0136276056 SOLV 593 0.0000000000 3022 596 SWM4 H2 -9.2886395025 1.6956924166 9.3070470897 SOLV 593 0.0000000000 3023 597 SWM4 OH2 -4.2647893937 -3.8983779575 15.4327475496 SOLV 594 0.0000000000 3024 597 SWM4 DOH2 -4.2461580332 -3.8110302775 15.4511066430 SOLV 594 0.0000000000 3025 597 SWM4 OM -4.2330557063 -4.0966539245 15.5648282755 SOLV 594 0.0000000000 3026 597 SWM4 H1 -4.6906583744 -4.1262070186 16.2591466413 SOLV 594 0.0000000000 3027 597 SWM4 H2 -3.6842098775 -4.6371972696 15.2502773038 SOLV 594 0.0000000000 3028 598 SWM4 OH2 -2.0618994153 -2.9693279620 4.5066475662 SOLV 595 0.0000000000 3029 598 SWM4 DOH2 -1.9772639916 -2.9823505792 4.5052252596 SOLV 595 0.0000000000 3030 598 SWM4 OM -2.1840110313 -3.0664567942 4.6894600919 SOLV 595 0.0000000000 3031 598 SWM4 H1 -1.7085888823 -3.3493456516 5.3109943803 SOLV 595 0.0000000000 3032 598 SWM4 H2 -3.0105478070 -3.0628478593 4.5935772035 SOLV 595 0.0000000000 3033 599 SWM4 OH2 2.4415405853 1.5099220376 4.7076675818 SOLV 596 0.0000000000 3034 599 SWM4 DOH2 2.4743256533 1.5889021784 4.6252908202 SOLV 596 0.0000000000 3035 599 SWM4 OM 2.4517141021 1.7467522513 4.7473363607 SOLV 596 0.0000000000 3036 599 SWM4 H1 3.1853288660 2.0959710113 4.5678268573 SOLV 596 0.0000000000 3037 599 SWM4 H2 1.7473515018 2.0785012684 5.0409071743 SOLV 596 0.0000000000 3038 600 SWM4 OH2 -1.1959695134 -4.2971286083 6.7334376452 SOLV 597 0.0000000000 3039 600 SWM4 DOH2 -1.1960958685 -4.2055274384 6.7283732992 SOLV 597 0.0000000000 3040 600 SWM4 OM -1.0626309022 -4.4220171386 6.8896070932 SOLV 597 0.0000000000 3041 600 SWM4 H1 -1.4732107337 -5.0251993092 7.2895458480 SOLV 597 0.0000000000 3042 600 SWM4 H2 -0.2686688263 -4.1779274068 6.9386963018 SOLV 597 0.0000000000 3043 601 SWM4 OH2 -7.9711194151 -1.8577179786 2.9536475654 SOLV 598 0.0000000000 3044 601 SWM4 DOH2 -7.9654277773 -1.8776680388 2.9306079353 SOLV 598 0.0000000000 3045 601 SWM4 OM -7.9772504829 -2.0907304254 3.0122417847 SOLV 598 0.0000000000 3046 601 SWM4 H1 -7.7321397337 -2.6059071543 2.4065366505 SOLV 598 0.0000000000 3047 601 SWM4 H2 -8.2399905646 -2.2455482089 3.7864259524 SOLV 598 0.0000000000 3048 602 SWM4 OH2 -9.0340594351 -2.2873379653 5.4099075571 SOLV 599 0.0000000000 3049 602 SWM4 DOH2 -9.0502025760 -2.2514298805 5.4014662531 SOLV 599 0.0000000000 3050 602 SWM4 OM -9.0045288598 -2.2080115801 5.6348541240 SOLV 599 0.0000000000 3051 602 SWM4 H1 -8.8872589922 -2.8073581409 6.1999977219 SOLV 599 0.0000000000 3052 602 SWM4 H2 -9.0368901343 -1.3805791669 5.7164959299 SOLV 599 0.0000000000 3053 603 SWM4 OH2 -12.5809494818 -5.0350079785 5.9204475737 SOLV 600 0.0000000000 3054 603 SWM4 DOH2 -12.4849615015 -5.1463748486 5.9190076335 SOLV 600 0.0000000000 3055 603 SWM4 OM -12.6144404795 -4.8062612857 5.9861664420 SOLV 600 0.0000000000 3056 603 SWM4 H1 -13.2670176821 -4.6827604093 6.4874171765 SOLV 600 0.0000000000 3057 603 SWM4 H2 -12.0581599196 -4.2720503601 5.6738762014 SOLV 600 0.0000000000 3058 604 SWM4 OH2 -3.9649494163 -12.7204579433 7.2965775758 SOLV 601 0.0000000000 3059 604 SWM4 DOH2 -3.9680257611 -12.6950781299 7.3833558168 SOLV 601 0.0000000000 3060 604 SWM4 OM -3.8053247635 -12.5428715287 7.2692153125 SOLV 601 0.0000000000 3061 604 SWM4 H1 -3.7451178194 -12.2489174485 6.4931175690 SOLV 601 0.0000000000 3062 604 SWM4 H2 -3.4065501553 -12.3261967229 7.9666359930 SOLV 601 0.0000000000 3063 605 SWM4 OH2 -6.2963394220 -0.5899779733 6.1593275378 SOLV 602 0.0000000000 3064 605 SWM4 DOH2 -6.3439852184 -0.7464472329 6.2025988986 SOLV 602 0.0000000000 3065 605 SWM4 OM -6.3551577233 -0.3905408084 6.0387834311 SOLV 602 0.0000000000 3066 605 SWM4 H1 -7.1127277244 -0.0930095144 6.2117577107 SOLV 602 0.0000000000 3067 605 SWM4 H2 -5.7667083924 -0.1146278745 5.5192066482 SOLV 602 0.0000000000 3068 606 SWM4 OH2 -6.7649594411 -10.9925780059 8.1314175035 SOLV 603 0.0000000000 3069 606 SWM4 DOH2 -6.7284778057 -10.9084698954 8.0807742707 SOLV 603 0.0000000000 3070 606 SWM4 OM -6.6485465464 -10.9188834575 8.3283513300 SOLV 603 0.0000000000 3071 606 SWM4 H1 -5.9527012068 -10.4882585831 8.1775881270 SOLV 603 0.0000000000 3072 606 SWM4 H2 -7.0096593982 -11.1376077285 9.0453765532 SOLV 603 0.0000000000 3073 607 SWM4 OH2 -5.8812893926 -13.9112779563 9.0695275546 SOLV 604 0.0000000000 3074 607 SWM4 DOH2 -5.9312107774 -13.9809106202 9.0821255988 SOLV 604 0.0000000000 3075 607 SWM4 OM -5.8172856580 -13.6820365051 9.1029570370 SOLV 604 0.0000000000 3076 607 SWM4 H1 -6.2279392635 -13.2942184085 9.7139565704 SOLV 604 0.0000000000 3077 607 SWM4 H2 -5.2225996445 -13.4107083264 8.5880784356 SOLV 604 0.0000000000 3078 608 SWM4 OH2 -8.9580294087 0.4537420258 6.1410175596 SOLV 605 0.0000000000 3079 608 SWM4 DOH2 -8.9451384285 0.4583947805 6.1188679261 SOLV 605 0.0000000000 3080 608 SWM4 OM -8.9654854067 0.6806694022 6.2198468289 SOLV 605 0.0000000000 3081 608 SWM4 H1 -8.7971605857 1.2534904566 5.6402784601 SOLV 605 0.0000000000 3082 608 SWM4 H2 -9.1552488302 0.7603410283 7.0260759342 SOLV 605 0.0000000000 3083 609 SWM4 OH2 -10.2235894194 -12.8483380256 5.7567775488 SOLV 606 0.0000000000 3084 609 SWM4 DOH2 -10.3476038620 -12.8390669142 5.7453722718 SOLV 606 0.0000000000 3085 609 SWM4 OM -10.0581622913 -12.7205554591 5.8753996932 SOLV 606 0.0000000000 3086 609 SWM4 H1 -10.3071112613 -11.9600288006 6.1034170413 SOLV 606 0.0000000000 3087 609 SWM4 H2 -9.3335594702 -13.1136682874 5.9884575742 SOLV 606 0.0000000000 3088 610 SWM4 OH2 -1.4226394112 -8.3491779893 12.2467775279 SOLV 607 0.0000000000 3089 610 SWM4 DOH2 -1.3891145687 -8.3177009823 12.2973323179 SOLV 607 0.0000000000 3090 610 SWM4 OM -1.4949325491 -8.5759547550 12.2801191606 SOLV 607 0.0000000000 3091 610 SWM4 H1 -2.2201993745 -8.7641576801 11.9182797416 SOLV 607 0.0000000000 3092 610 SWM4 H2 -0.9775316605 -9.0398061401 12.7378261242 SOLV 607 0.0000000000 3093 611 SWM4 OH2 -11.9650594297 -2.4211179735 4.8172275151 SOLV 608 0.0000000000 3094 611 SWM4 DOH2 -12.0233350161 -2.4854719079 4.7932998746 SOLV 608 0.0000000000 3095 611 SWM4 OM -11.7493937593 -2.3664699312 4.7263012460 SOLV 608 0.0000000000 3096 611 SWM4 H1 -11.3729099797 -1.7216398095 5.0934673859 SOLV 608 0.0000000000 3097 611 SWM4 H2 -11.5057609520 -2.8541673026 4.0976888876 SOLV 608 0.0000000000 3098 612 SWM4 OH2 -13.6491394746 -9.7568180144 3.9331675651 SOLV 609 0.0000000000 3099 612 SWM4 DOH2 -13.6455789330 -9.7775995145 3.9598393723 SOLV 609 0.0000000000 3100 612 SWM4 OM -13.8403909312 -9.6124592767 3.9144838899 SOLV 609 0.0000000000 3101 612 SWM4 H1 -13.6938791977 -8.8175090345 4.1118680693 SOLV 609 0.0000000000 3102 612 SWM4 H2 -14.5368179376 -9.9923280344 3.6633777506 SOLV 609 0.0000000000 3103 613 SWM4 OH2 -0.3361794126 0.9070720238 13.8691275573 SOLV 610 0.0000000000 3104 613 SWM4 DOH2 -0.3266716954 0.8750233687 13.9533889124 SOLV 610 0.0000000000 3105 613 SWM4 OM -0.1767907822 1.0609838040 13.7760033997 SOLV 610 0.0000000000 3106 613 SWM4 H1 -0.4917491372 1.5855104816 13.2120573641 SOLV 610 0.0000000000 3107 613 SWM4 H2 0.5964606084 0.9790021514 14.0721878443 SOLV 610 0.0000000000 3108 614 SWM4 OH2 -12.8409394802 -14.9751579983 12.6062676306 SOLV 611 0.0000000000 3109 614 SWM4 DOH2 -12.8618571777 -14.9241987865 12.6089254185 SOLV 611 0.0000000000 3110 614 SWM4 OM -12.9787105537 -15.1253428168 12.4788733360 SOLV 611 0.0000000000 3111 614 SWM4 H1 -13.0699591157 -14.9159083730 11.6787686773 SOLV 611 0.0000000000 3112 614 SWM4 H2 -13.2835999341 -15.7666086133 12.9126782307 SOLV 611 0.0000000000 3113 615 SWM4 OH2 -13.9106093708 -1.0344479697 8.7668474824 SOLV 612 0.0000000000 3114 615 SWM4 DOH2 -13.9072057296 -1.0196722260 8.7954534823 SOLV 612 0.0000000000 3115 615 SWM4 OM -13.9693356407 -0.8330197244 8.6496147055 SOLV 612 0.0000000000 3116 615 SWM4 H1 -14.7427492830 -0.5621793531 8.7939878582 SOLV 612 0.0000000000 3117 615 SWM4 H2 -13.3647786946 -0.5246884939 8.1681586817 SOLV 612 0.0000000000 3118 616 SWM4 OH2 -5.9329393911 0.0054220264 3.0922475740 SOLV 613 0.0000000000 3119 616 SWM4 DOH2 -5.9225652974 0.0283510168 3.0612280370 SOLV 613 0.0000000000 3120 616 SWM4 OM -5.9087497345 -0.2329932958 3.1106505938 SOLV 613 0.0000000000 3121 616 SWM4 H1 -6.5768382387 -0.6257174429 3.4136183807 SOLV 613 0.0000000000 3122 616 SWM4 H2 -5.1711089979 -0.5257771197 2.8605965152 SOLV 613 0.0000000000 3123 617 SWM4 OH2 -1.3286494163 -0.1775879715 3.3260475520 SOLV 614 0.0000000000 3124 617 SWM4 DOH2 -1.3115359719 -0.1799540485 3.3035835410 SOLV 614 0.0000000000 3125 617 SWM4 OM -1.1188532668 -0.2927345289 3.3038544803 SOLV 614 0.0000000000 3126 617 SWM4 H1 -1.0456104833 -0.9720680379 3.7787381945 SOLV 614 0.0000000000 3127 617 SWM4 H2 -0.5888586228 0.0555122792 2.7651580415 SOLV 614 0.0000000000 3128 618 SWM4 OH2 -10.3739194157 -4.2680979454 3.1835375662 SOLV 615 0.0000000000 3129 618 SWM4 DOH2 -10.4236397803 -4.1771845182 3.1412927439 SOLV 615 0.0000000000 3130 618 SWM4 OM -10.2267847088 -4.4553180051 3.1508919225 SOLV 615 0.0000000000 3131 618 SWM4 H1 -10.3095111331 -5.0621361845 3.7141784499 SOLV 615 0.0000000000 3132 618 SWM4 H2 -9.7209998093 -4.3868158817 2.4937393850 SOLV 615 0.0000000000 3133 619 SWM4 OH2 -5.0215794020 -3.2209279657 2.9193375444 SOLV 616 0.0000000000 3134 619 SWM4 DOH2 -4.9536261695 -3.1789394582 2.8132486326 SOLV 616 0.0000000000 3135 619 SWM4 OM -5.1190150593 -3.3737730666 3.0771677372 SOLV 616 0.0000000000 3136 619 SWM4 H1 -5.2901692321 -3.0407157414 3.8202274984 SOLV 616 0.0000000000 3137 619 SWM4 H2 -5.2280178223 -4.1463060219 2.7879180368 SOLV 616 0.0000000000 3138 620 SWM4 OH2 -9.2245393950 -6.2954779762 5.4893375528 SOLV 617 0.0000000000 3139 620 SWM4 DOH2 -9.2237308224 -6.3192870675 5.4068869643 SOLV 617 0.0000000000 3140 620 SWM4 OM -9.2665733109 -6.5318972494 5.4995727206 SOLV 617 0.0000000000 3141 620 SWM4 H1 -9.6843393288 -6.7796482334 6.1751872673 SOLV 617 0.0000000000 3142 620 SWM4 H2 -8.9696700554 -6.9639376829 4.8533879607 SOLV 617 0.0000000000 3143 621 SWM4 OH2 -8.1534993226 -8.0522980025 3.7516575514 SOLV 618 0.0000000000 3144 621 SWM4 DOH2 -8.2515172124 -8.0817165474 3.7593459086 SOLV 618 0.0000000000 3145 621 SWM4 OM -7.9956527749 -8.0619406496 3.5706683956 SOLV 618 0.0000000000 3146 621 SWM4 H1 -8.3339977990 -8.2071787322 2.8244892117 SOLV 618 0.0000000000 3147 621 SWM4 H2 -7.2034481652 -7.9444287142 3.7964471593 SOLV 618 0.0000000000 3148 622 SWM4 OH2 1.2363305876 -5.6978779740 3.1974675551 SOLV 619 0.0000000000 3149 622 SWM4 DOH2 1.1513840042 -5.7473350681 3.3332451686 SOLV 619 0.0000000000 3150 622 SWM4 OM 1.1883112175 -5.5938847441 2.9861733994 SOLV 619 0.0000000000 3151 622 SWM4 H1 0.9628091174 -6.1223277882 2.3842981159 SOLV 619 0.0000000000 3152 622 SWM4 H2 1.2757414467 -4.7664259369 2.9805072365 SOLV 619 0.0000000000 3153 623 SWM4 OH2 -8.2563294646 2.6380720410 4.7530175582 SOLV 620 0.0000000000 3154 623 SWM4 DOH2 -8.3697089270 2.6797776114 4.7164109195 SOLV 620 0.0000000000 3155 623 SWM4 OM -8.1191190461 2.8089664968 4.6543560546 SOLV 620 0.0000000000 3156 623 SWM4 H1 -7.3232597084 2.7959429722 4.8968564489 SOLV 620 0.0000000000 3157 623 SWM4 H2 -8.5204506528 3.3133723241 4.1281690132 SOLV 620 0.0000000000 3158 624 SWM4 OH2 -14.6878393994 -2.7255479701 4.2358275533 SOLV 621 0.0000000000 3159 624 SWM4 DOH2 -14.7015671113 -2.6416204113 4.2347348620 SOLV 621 0.0000000000 3160 624 SWM4 OM -14.4988802818 -2.8502891915 4.1552065663 SOLV 621 0.0000000000 3161 624 SWM4 H1 -13.7739198511 -2.6466560151 4.5092179933 SOLV 621 0.0000000000 3162 624 SWM4 H2 -14.6805295726 -3.4125885512 3.5693867601 SOLV 621 0.0000000000 3163 625 SWM4 OH2 -15.1688593826 0.7480020272 11.1178375358 SOLV 622 0.0000000000 3164 625 SWM4 DOH2 -15.1138006243 0.7898206216 11.0457797524 SOLV 622 0.0000000000 3165 625 SWM4 OM -15.1918486272 0.6383137292 11.3304538236 SOLV 622 0.0000000000 3166 625 SWM4 H1 -15.5031797816 -0.1322674753 11.2898558922 SOLV 622 0.0000000000 3167 625 SWM4 H2 -14.9466194447 1.0935028810 11.9823975984 SOLV 622 0.0000000000 3168 626 SWM4 OH2 2.3796205880 1.5576420329 14.0983175988 SOLV 623 0.0000000000 3169 626 SWM4 DOH2 2.2874843058 1.6026882097 14.1793611868 SOLV 623 0.0000000000 3170 626 SWM4 OM 2.5169017065 1.7121426666 14.2209923692 SOLV 623 0.0000000000 3171 626 SWM4 H1 2.3582907762 1.7424826059 15.0372565615 SOLV 623 0.0000000000 3172 626 SWM4 H2 3.0702403486 2.1260423581 13.7574581341 SOLV 623 0.0000000000 3173 627 SWM4 OH2 1.6946105876 -4.8290679873 7.1725075653 SOLV 624 0.0000000000 3174 627 SWM4 DOH2 1.7640595881 -4.8017400438 7.1630119412 SOLV 624 0.0000000000 3175 627 SWM4 OM 1.8701162848 -4.8944786015 7.3231225559 SOLV 624 0.0000000000 3176 627 SWM4 H1 2.5447507073 -4.4079788953 7.2996672836 SOLV 624 0.0000000000 3177 627 SWM4 H2 1.7001209052 -5.5690561805 7.7796474644 SOLV 624 0.0000000000 3178 628 SWM4 OH2 2.0891705978 -6.7753279630 8.9960775102 SOLV 625 0.0000000000 3179 628 SWM4 DOH2 2.0896952343 -6.7683073642 8.9715910069 SOLV 625 0.0000000000 3180 628 SWM4 OM 2.0593860132 -6.8315844560 9.2278399680 SOLV 625 0.0000000000 3181 628 SWM4 H1 1.3626314424 -7.2550661816 9.3938380458 SOLV 625 0.0000000000 3182 628 SWM4 H2 2.6705000451 -6.5698587558 9.7282361264 SOLV 625 0.0000000000 3183 629 SWM4 OH2 1.8482905876 -3.9905779692 13.9438375705 SOLV 626 0.0000000000 3184 629 SWM4 DOH2 1.8941530698 -4.0266580410 13.9653296453 SOLV 626 0.0000000000 3185 629 SWM4 OM 2.0422162247 -3.8746636585 13.8618473099 SOLV 626 0.0000000000 3186 629 SWM4 H1 2.6817093923 -4.3685773007 13.6631987909 SOLV 626 0.0000000000 3187 629 SWM4 H2 1.9603216962 -3.0474590868 13.8247477671 SOLV 626 0.0000000000 3188 630 SWM4 OH2 2.3574805916 -6.8744779910 5.3872075473 SOLV 627 0.0000000000 3189 630 SWM4 DOH2 2.4080349239 -6.8859474523 5.4769464043 SOLV 627 0.0000000000 3190 630 SWM4 OM 2.2436479039 -6.6629650767 5.3788344861 SOLV 627 0.0000000000 3191 630 SWM4 H1 1.8355918335 -6.5180681339 4.6682982429 SOLV 627 0.0000000000 3192 630 SWM4 H2 2.3244014962 -6.1996998923 6.0652952588 SOLV 627 0.0000000000 3193 631 SWM4 OH2 0.7063805879 -9.6349179317 3.9379175672 SOLV 628 0.0000000000 3194 631 SWM4 DOH2 0.6723236288 -9.5804714752 3.9428578859 SOLV 628 0.0000000000 3195 631 SWM4 OM 0.6974376007 -9.6654120796 3.6996827571 SOLV 628 0.0000000000 3196 631 SWM4 H1 0.8028204953 -8.9682187167 3.2578886132 SOLV 628 0.0000000000 3197 631 SWM4 H2 0.5663404053 -10.4502864006 3.4564680266 SOLV 628 0.0000000000 3198 632 SWM4 OH2 -0.1241494098 -8.2546779580 9.5589476434 SOLV 629 0.0000000000 3199 632 SWM4 DOH2 -0.0170000428 -8.1470205005 9.5390849638 SOLV 629 0.0000000000 3200 632 SWM4 OM -0.2274584690 -8.3908729501 9.7278966698 SOLV 629 0.0000000000 3201 632 SWM4 H1 -0.2742675424 -9.1998168566 9.5387271024 SOLV 629 0.0000000000 3202 632 SWM4 H2 -0.4776988773 -7.9735371316 10.4028541505 SOLV 629 0.0000000000 3203 633 SWM4 OH2 -15.0889094146 -6.1764579752 13.5693275930 SOLV 630 0.0000000000 3204 633 SWM4 DOH2 -15.0726174803 -6.1724968969 13.5337837014 SOLV 630 0.0000000000 3205 633 SWM4 OM -14.8769049900 -6.2187385790 13.4642934205 SOLV 630 0.0000000000 3206 633 SWM4 H1 -14.9046199086 -6.2582870384 12.6336188816 SOLV 630 0.0000000000 3207 633 SWM4 H2 -14.2396204385 -6.3007581459 13.9929667149 SOLV 630 0.0000000000 3208 634 SWM4 OH2 -0.0462394103 -12.2269379978 3.0554675799 SOLV 631 0.0000000000 3209 634 SWM4 DOH2 0.0572558171 -12.2575891860 3.1286628081 SOLV 631 0.0000000000 3210 634 SWM4 OM -0.0926501788 -12.3895160654 3.2262892818 SOLV 631 0.0000000000 3211 634 SWM4 H1 0.5643398743 -12.5982576232 3.6922878087 SOLV 631 0.0000000000 3212 634 SWM4 H2 -0.8830889117 -12.6482486354 3.2514686071 SOLV 631 0.0000000000 3213 635 SWM4 OH2 -0.4136694135 -10.6720979778 8.0214575181 SOLV 632 0.0000000000 3214 635 SWM4 DOH2 -0.3922296281 -10.6914442308 7.9734128619 SOLV 632 0.0000000000 3215 635 SWM4 OM -0.2005782995 -10.7690789128 7.9671202093 SOLV 632 0.0000000000 3216 635 SWM4 H1 -0.1339591386 -11.5790571242 8.1456273567 SOLV 632 0.0000000000 3217 635 SWM4 H2 0.3454997863 -10.2379483385 7.6323774974 SOLV 632 0.0000000000 3218 636 SWM4 OH2 0.1981605895 -10.0903579297 13.4573476040 SOLV 633 0.0000000000 3219 636 SWM4 DOH2 0.1984271850 -10.1172082933 13.5541272431 SOLV 633 0.0000000000 3220 636 SWM4 OM 0.3412373323 -10.0261163697 13.6394675847 SOLV 633 0.0000000000 3221 636 SWM4 H1 1.1309580612 -9.8783682678 13.4229465373 SOLV 633 0.0000000000 3222 636 SWM4 H2 -0.0370896918 -9.9891478305 14.3796451240 SOLV 633 0.0000000000 3223 637 SWM4 OH2 0.1998105917 -13.4091679235 8.0696576086 SOLV 634 0.0000000000 3224 637 SWM4 DOH2 0.3510640919 -13.3900289974 7.9979065809 SOLV 634 0.0000000000 3225 637 SWM4 OM 0.1142347256 -13.6211360069 8.1439005968 SOLV 634 0.0000000000 3226 637 SWM4 H1 0.3823110577 -13.8580177199 8.8951559412 SOLV 634 0.0000000000 3227 637 SWM4 H2 -0.3998982904 -13.9937272637 7.6061166451 SOLV 634 0.0000000000 3228 638 SWM4 OH2 -14.2701793902 -12.5937979777 12.6014975886 SOLV 635 0.0000000000 3229 638 SWM4 DOH2 -14.3913212181 -12.5983952654 12.6127605388 SOLV 635 0.0000000000 3230 638 SWM4 OM -14.0832260502 -12.6092286978 12.7517506195 SOLV 635 0.0000000000 3231 638 SWM4 H1 -13.8250217289 -13.3855480042 12.9034683912 SOLV 635 0.0000000000 3232 638 SWM4 H2 -13.8038815688 -11.8772775075 13.0320578390 SOLV 635 0.0000000000 3233 639 SWM4 OH2 -15.9661494075 -9.5944980161 13.6705176049 SOLV 636 0.0000000000 3234 639 SWM4 DOH2 -15.9597589183 -9.5867810773 13.6630309897 SOLV 636 0.0000000000 3235 639 SWM4 OM -15.7909676306 -9.4674522105 13.5659401596 SOLV 636 0.0000000000 3236 639 SWM4 H1 -15.4741695778 -9.8154478050 12.8797171213 SOLV 636 0.0000000000 3237 639 SWM4 H2 -15.6040593595 -8.7541576117 13.9514684427 SOLV 636 0.0000000000 3238 640 SWM4 OH2 -15.6524995036 -13.3365879659 7.7247575521 SOLV 637 0.0000000000 3239 640 SWM4 DOH2 -15.6539038088 -13.3157120471 7.7321561627 SOLV 637 0.0000000000 3240 640 SWM4 OM -15.7491436218 -13.1944965307 7.5567231714 SOLV 637 0.0000000000 3241 640 SWM4 H1 -16.5776584535 -13.1279271800 7.5953071555 SOLV 637 0.0000000000 3242 640 SWM4 H2 -15.1985116239 -12.8525088609 7.0349881444 SOLV 637 0.0000000000 3243 641 SWM4 OH2 -0.8817794146 1.6475820275 9.6704975644 SOLV 638 0.0000000000 3244 641 SWM4 DOH2 -0.9389989292 1.5200819546 9.6704423318 SOLV 638 0.0000000000 3245 641 SWM4 OM -0.6432958411 1.6764072008 9.6782677969 SOLV 638 0.0000000000 3246 641 SWM4 H1 -0.2294919722 1.2997922422 9.0624095855 SOLV 638 0.0000000000 3247 641 SWM4 H2 -0.3713992875 2.1359018936 10.3164678634 SOLV 638 0.0000000000 3248 642 SWM4 OH2 -10.6738094127 2.4076220264 15.5492375796 SOLV 639 0.0000000000 3249 642 SWM4 DOH2 -10.7646035266 2.3135328654 15.5575804530 SOLV 639 0.0000000000 3250 642 SWM4 OM -10.8624900161 2.5345016173 15.4713473577 SOLV 639 0.0000000000 3251 642 SWM4 H1 -11.5385886118 2.4794720734 15.9532465952 SOLV 639 0.0000000000 3252 642 SWM4 H2 -10.7289095998 2.9543512474 14.7654884512 SOLV 639 0.0000000000 3253 643 SWM4 OH2 -3.6356194067 1.1734720241 15.6698675433 SOLV 640 0.0000000000 3254 643 SWM4 DOH2 -3.6715069876 1.1934686899 15.7722374571 SOLV 640 0.0000000000 3255 643 SWM4 OM -3.7332066915 1.3823271351 15.6018826621 SOLV 640 0.0000000000 3256 643 SWM4 H1 -4.5402492194 1.3384929766 15.4040780262 SOLV 640 0.0000000000 3257 643 SWM4 H2 -3.2067613707 2.0266914097 15.6042073363 SOLV 640 0.0000000000 3258 644 SWM4 OH2 -1.0314294160 2.7433820350 15.9646475742 SOLV 641 0.0000000000 3259 644 SWM4 DOH2 -0.9954508838 2.7453021677 15.9221062376 SOLV 641 0.0000000000 3260 644 SWM4 OM -1.0324592052 2.8470884353 15.7478305724 SOLV 641 0.0000000000 3261 644 SWM4 H1 -1.2132306299 3.6592706077 15.7541396227 SOLV 641 0.0000000000 3262 644 SWM4 H2 -0.8546489013 2.3330922551 15.1181104467 SOLV 641 0.0000000000 3263 645 SWM4 OH2 -13.7262594043 1.4304820274 13.4296975842 SOLV 642 0.0000000000 3264 645 SWM4 DOH2 -13.7766400736 1.4853691145 13.3132621054 SOLV 642 0.0000000000 3265 645 SWM4 OM -13.5649606084 1.2778799097 13.5216810178 SOLV 642 0.0000000000 3266 645 SWM4 H1 -13.7446609410 1.0049924493 14.2869297227 SOLV 642 0.0000000000 3267 645 SWM4 H2 -12.9214703713 1.1119833895 13.0209173259 SOLV 642 0.0000000000 3268 646 SWM4 OH2 -11.5849494295 0.1403520274 12.0846875396 SOLV 643 0.0000000000 3269 646 SWM4 DOH2 -11.6714396067 0.2446562109 12.0336817796 SOLV 643 0.0000000000 3270 646 SWM4 OM -11.4607974419 -0.0188600565 12.2150850226 SOLV 643 0.0000000000 3271 646 SWM4 H1 -11.8038791029 -0.7759083249 12.2542861859 SOLV 643 0.0000000000 3272 646 SWM4 H2 -10.7607310566 0.2803915698 12.5508265761 SOLV 643 0.0000000000 3273 647 SWM4 OH2 -9.0476994233 0.6102820271 12.9334875674 SOLV 644 0.0000000000 3274 647 SWM4 DOH2 -9.0966835613 0.5403287705 12.9760415556 SOLV 644 0.0000000000 3275 647 SWM4 OM -8.9908660324 0.4210978559 13.0703999282 SOLV 644 0.0000000000 3276 647 SWM4 H1 -8.8351301556 -0.2778154773 12.6465760136 SOLV 644 0.0000000000 3277 647 SWM4 H2 -8.9831894540 0.5760514781 13.8878866946 SOLV 644 0.0000000000 3278 648 SWM4 OH2 -5.5393294349 -13.7256579426 12.0778175331 SOLV 645 0.0000000000 3279 648 SWM4 DOH2 -5.4283380328 -13.7189645061 12.0949423081 SOLV 645 0.0000000000 3280 648 SWM4 OM -5.5619739518 -13.9540626318 12.0065137500 SOLV 645 0.0000000000 3281 648 SWM4 H1 -6.2136483647 -14.3550979328 12.3333964534 SOLV 645 0.0000000000 3282 648 SWM4 H2 -4.9754104033 -14.2097681192 11.4746081315 SOLV 645 0.0000000000 3283 649 SWM4 OH2 -0.3966094090 -15.6182580169 12.1905275601 SOLV 646 0.0000000000 3284 649 SWM4 DOH2 -0.4142272908 -15.5692597551 12.1871558487 SOLV 646 0.0000000000 3285 649 SWM4 OM -0.4511777831 -15.4405102908 12.0382325685 SOLV 646 0.0000000000 3286 649 SWM4 H1 0.2071495126 -15.0707183258 11.6886274933 SOLV 646 0.0000000000 3287 649 SWM4 H2 -1.2664076372 -15.2992171332 11.9499375174 SOLV 646 0.0000000000 3288 650 SWM4 OH2 1.3304305923 -14.4793879366 10.5236175376 SOLV 647 0.0000000000 3289 650 SWM4 DOH2 1.3138194650 -14.5657111263 10.5708216939 SOLV 647 0.0000000000 3290 650 SWM4 OM 1.5343318581 -14.4049769573 10.4204045247 SOLV 647 0.0000000000 3291 650 SWM4 H1 1.9421804559 -14.9938183048 9.9969774991 SOLV 647 0.0000000000 3292 650 SWM4 H2 1.7127693208 -13.6021782467 10.5470586238 SOLV 647 0.0000000000 3293 651 SWM4 OH2 -13.2125793795 -15.0916279821 9.8998075805 SOLV 648 0.0000000000 3294 651 SWM4 DOH2 -13.1783835075 -15.0469691111 9.9361150406 SOLV 648 0.0000000000 3295 651 SWM4 OM -13.2631727768 -15.3031616904 9.7975359442 SOLV 648 0.0000000000 3296 651 SWM4 H1 -13.9895992930 -15.3261382792 9.3923985114 SOLV 648 0.0000000000 3297 651 SWM4 H2 -12.6822194460 -15.8884175193 9.9086074708 SOLV 648 0.0000000000 3298 652 SWM4 OH2 -14.3762394806 -15.2938179829 5.7034175388 SOLV 649 0.0000000000 3299 652 SWM4 DOH2 -14.3983976857 -15.2871517049 5.6302169444 SOLV 649 0.0000000000 3300 652 SWM4 OM -14.4161733203 -15.0580455887 5.6792857664 SOLV 649 0.0000000000 3301 652 SWM4 H1 -13.9371693666 -14.6827672164 5.1117676187 SOLV 649 0.0000000000 3302 652 SWM4 H2 -15.0099995148 -14.7554082487 6.1774177725 SOLV 649 0.0000000000 3303 653 SWM4 OH2 -8.6333193590 -15.1649179876 9.7131175279 SOLV 650 0.0000000000 3304 653 SWM4 DOH2 -8.5864166863 -15.2200192147 9.6680213902 SOLV 650 0.0000000000 3305 653 SWM4 OM -8.4818565045 -15.1293895601 9.8963179828 SOLV 650 0.0000000000 3306 653 SWM4 H1 -7.7589800004 -14.7764881199 9.6835467183 SOLV 650 0.0000000000 3307 653 SWM4 H2 -8.7692386694 -15.3801379548 10.6358360143 SOLV 650 0.0000000000 3308 654 SWM4 OH2 -3.0764794201 -15.1349379934 11.3622875940 SOLV 651 0.0000000000 3309 654 SWM4 DOH2 -3.0923872619 -15.0787210014 11.3566462110 SOLV 651 0.0000000000 3310 654 SWM4 OM -3.1172809705 -15.3016042813 11.1939924016 SOLV 651 0.0000000000 3311 654 SWM4 H1 -3.0003195924 -15.0397782177 10.4128874883 SOLV 651 0.0000000000 3312 654 SWM4 H2 -3.3515593412 -16.0426467372 11.4911975732 SOLV 651 0.0000000000 3313 655 SWM4 OH2 -1.7232194138 -15.1091580091 7.0547875736 SOLV 652 0.0000000000 3314 655 SWM4 DOH2 -1.5660613726 -15.1127136977 7.1009516700 SOLV 652 0.0000000000 3315 655 SWM4 OM -1.9586413246 -15.1547774984 7.0386305038 SOLV 652 0.0000000000 3316 655 SWM4 H1 -2.4261078719 -14.4942371165 6.8449271293 SOLV 652 0.0000000000 3317 655 SWM4 H2 -2.1680782282 -15.9464865563 7.1858778513 SOLV 652 0.0000000000 3318 656 SWM4 OH2 -14.4752894275 0.6544020264 6.6009275240 SOLV 653 0.0000000000 3319 656 SWM4 DOH2 -14.5109871937 0.7200836805 6.5372170005 SOLV 653 0.0000000000 3320 656 SWM4 OM -14.6150318272 0.8338052937 6.5231317575 SOLV 653 0.0000000000 3321 656 SWM4 H1 -15.1602987287 0.6162909086 5.9334374350 SOLV 653 0.0000000000 3322 656 SWM4 H2 -14.4715693089 1.5671615259 6.8891379536 SOLV 653 0.0000000000 3323 657 SWM4 OH2 -12.5153294137 -13.3776679400 4.1458275468 SOLV 654 0.0000000000 3324 657 SWM4 DOH2 -12.5292049658 -13.3723051021 4.0964962455 SOLV 654 0.0000000000 3325 657 SWM4 OM -12.2866311321 -13.4461398624 4.1736554028 SOLV 654 0.0000000000 3326 657 SWM4 H1 -12.0239904899 -14.0074278430 3.6183770927 SOLV 654 0.0000000000 3327 657 SWM4 H2 -11.8917000800 -13.0817275991 4.8089461907 SOLV 654 0.0000000000 3328 658 SWM4 OH2 -7.4893193738 -13.0845179548 6.6028775230 SOLV 655 0.0000000000 3329 658 SWM4 DOH2 -7.4874788905 -13.0575973331 6.5789015507 SOLV 655 0.0000000000 3330 658 SWM4 OM -7.4637311452 -13.0461428627 6.8387552841 SOLV 655 0.0000000000 3331 658 SWM4 H1 -7.3111894952 -13.7311978967 7.2857369312 SOLV 655 0.0000000000 3332 658 SWM4 H2 -7.5426992520 -12.2507488572 7.0699866837 SOLV 655 0.0000000000 3333 659 SWM4 OH2 -5.6109394016 1.8638920317 4.9985475628 SOLV 656 0.0000000000 3334 659 SWM4 DOH2 -5.5910930993 1.7907570823 5.0625788369 SOLV 656 0.0000000000 3335 659 SWM4 OM -5.4839127395 1.8490295012 4.7950555313 SOLV 656 0.0000000000 3336 659 SWM4 H1 -4.7449198623 2.2306315092 4.8203689600 SOLV 656 0.0000000000 3337 659 SWM4 H2 -5.8576577454 1.4246923475 4.1846296108 SOLV 656 0.0000000000 3338 660 SWM4 OH2 1.0980205928 1.4269220277 7.6776575252 SOLV 657 0.0000000000 3339 660 SWM4 DOH2 1.1031596318 1.4665358338 7.8120910260 SOLV 657 0.0000000000 3340 660 SWM4 OM 1.0501712916 1.4290184113 7.4421332611 SOLV 657 0.0000000000 3341 660 SWM4 H1 0.9037322839 0.6791316799 7.1126191225 SOLV 657 0.0000000000 3342 660 SWM4 H2 1.0590305396 2.1849329334 7.0944497917 SOLV 657 0.0000000000 3343 661 SWM4 OH2 -12.6571694736 1.5744820304 3.6261375425 SOLV 658 0.0000000000 3344 661 SWM4 DOH2 -12.7449770996 1.5889806062 3.5601396845 SOLV 658 0.0000000000 3345 661 SWM4 OM -12.5538482542 1.5211948919 3.8364966285 SOLV 658 0.0000000000 3346 661 SWM4 H1 -12.9247096217 1.8607719030 4.4994471856 SOLV 658 0.0000000000 3347 661 SWM4 H2 -11.8859097158 1.0284023180 3.7783878562 SOLV 658 0.0000000000 3348 662 SWM4 OH2 14.7216805634 -5.9353979718 9.8585575503 SOLV 659 0.0000000000 3349 662 SWM4 DOH2 14.7109322686 -5.9334156501 9.8612816684 SOLV 659 0.0000000000 3350 662 SWM4 OM 14.6090465166 -5.7982877567 9.6964464358 SOLV 659 0.0000000000 3351 662 SWM4 H1 14.8107898995 -4.9915778227 9.7262675143 SOLV 659 0.0000000000 3352 662 SWM4 H2 14.0834401085 -6.2107573195 9.2004988889 SOLV 659 0.0000000000 3353 663 SWM4 OH2 6.9466206103 -2.6162279806 13.4052774954 SOLV 660 0.0000000000 3354 663 SWM4 DOH2 6.8601847320 -2.5597927345 13.4341880635 SOLV 660 0.0000000000 3355 663 SWM4 OM 7.0638699226 -2.8152824762 13.3389786567 SOLV 660 0.0000000000 3356 663 SWM4 H1 6.5771404446 -3.4181761089 13.0357066528 SOLV 660 0.0000000000 3357 663 SWM4 H2 7.8877309469 -2.7847372424 13.4516186221 SOLV 660 0.0000000000 3358 664 SWM4 OH2 3.5566706097 -8.9559679237 8.7981575772 SOLV 661 0.0000000000 3359 664 SWM4 DOH2 3.5330506330 -8.9355618098 8.8604596653 SOLV 661 0.0000000000 3360 664 SWM4 OM 3.3498062049 -8.9013489520 8.6886606083 SOLV 661 0.0000000000 3361 664 SWM4 H1 3.1090106066 -8.1100998042 8.7798078248 SOLV 661 0.0000000000 3362 664 SWM4 H2 2.9957892098 -9.5355480871 8.2826691407 SOLV 661 0.0000000000 3363 665 SWM4 OH2 4.2672806089 -6.7940079438 10.9239575522 SOLV 662 0.0000000000 3364 665 SWM4 DOH2 4.1341796053 -6.7709804626 10.9816747759 SOLV 662 0.0000000000 3365 665 SWM4 OM 4.4623680109 -6.9335211831 10.9083807339 SOLV 662 0.0000000000 3366 665 SWM4 H1 4.4806283388 -7.5638457685 11.4512561177 SOLV 662 0.0000000000 3367 665 SWM4 H2 5.0050402557 -6.7043367639 10.3207170380 SOLV 662 0.0000000000 3368 666 SWM4 OH2 14.4723806092 1.3628820242 11.7909276053 SOLV 663 0.0000000000 3369 666 SWM4 DOH2 14.4371516978 1.4141749844 11.7373236039 SOLV 663 0.0000000000 3370 666 SWM4 OM 14.5567604361 1.1794171926 11.9212592317 SOLV 663 0.0000000000 3371 666 SWM4 H1 15.0920196999 0.6863524912 11.5178463598 SOLV 663 0.0000000000 3372 666 SWM4 H2 14.2641192023 1.1449637459 12.6994159742 SOLV 663 0.0000000000 3373 667 SWM4 OH2 12.0442505256 -4.2481879714 13.6834775993 SOLV 664 0.0000000000 3374 667 SWM4 DOH2 11.9878572830 -4.1369087435 13.6810512468 SOLV 664 0.0000000000 3375 667 SWM4 OM 12.2545313272 -4.3644853378 13.6882380234 SOLV 664 0.0000000000 3376 667 SWM4 H1 12.3480399714 -4.9340460838 13.0888869792 SOLV 664 0.0000000000 3377 667 SWM4 H2 12.7656493950 -4.1293180372 14.3012769755 SOLV 664 0.0000000000 3378 668 SWM4 OH2 15.1849505095 -9.8539479403 14.0109575446 SOLV 665 0.0000000000 3379 668 SWM4 DOH2 15.1989752538 -9.8984361578 14.0184688145 SOLV 665 0.0000000000 3380 668 SWM4 OM 15.1924352094 -10.0055929517 13.8246420482 SOLV 665 0.0000000000 3381 668 SWM4 H1 15.3275403387 -10.8002474173 14.0311177619 SOLV 665 0.0000000000 3382 668 SWM4 H2 15.0788503303 -9.6469679703 13.0824471059 SOLV 665 0.0000000000 3383 669 SWM4 OH2 8.3397805611 -11.7523079416 11.2834375728 SOLV 666 0.0000000000 3384 669 SWM4 DOH2 8.3298126346 -11.7692975526 11.3628453403 SOLV 666 0.0000000000 3385 669 SWM4 OM 8.2547655752 -11.6892727294 11.0676490598 SOLV 666 0.0000000000 3386 669 SWM4 H1 8.3828907541 -10.8924587179 10.8650687014 SOLV 666 0.0000000000 3387 669 SWM4 H2 7.8821910929 -12.3048371549 10.6497590409 SOLV 666 0.0000000000 3388 670 SWM4 OH2 4.9599306252 -9.3557279928 12.0455775610 SOLV 667 0.0000000000 3389 670 SWM4 DOH2 4.8740909942 -9.3334074108 12.0736822125 SOLV 667 0.0000000000 3390 670 SWM4 OM 5.0989145444 -9.5247286029 11.9461396689 SOLV 667 0.0000000000 3391 670 SWM4 H1 5.6135898045 -9.9055573381 12.4775887029 SOLV 667 0.0000000000 3392 670 SWM4 H2 4.9838594595 -9.6298268778 11.1287771702 SOLV 667 0.0000000000 3393 671 SWM4 OH2 10.1163806030 -7.8055979937 11.2607275561 SOLV 668 0.0000000000 3394 671 SWM4 DOH2 10.0357650547 -7.7793965949 11.2088471057 SOLV 668 0.0000000000 3395 671 SWM4 OM 10.1225297948 -8.0448828680 11.2824205992 SOLV 668 0.0000000000 3396 671 SWM4 H1 10.7324790354 -8.3320580820 11.7701272680 SOLV 668 0.0000000000 3397 671 SWM4 H2 9.5302613499 -8.4457253169 10.8570881509 SOLV 668 0.0000000000 3398 672 SWM4 OH2 7.1499705842 -12.8344679015 15.3575175707 SOLV 669 0.0000000000 3399 672 SWM4 DOH2 7.1602151077 -12.8002727669 15.3644157761 SOLV 669 0.0000000000 3400 672 SWM4 OM 6.9680852758 -12.6792746068 15.3330555514 SOLV 669 0.0000000000 3401 672 SWM4 H1 6.9311397575 -12.3044082509 14.5911182290 SOLV 669 0.0000000000 3402 672 SWM4 H2 6.4820604726 -12.6079169895 16.0046581800 SOLV 669 0.0000000000 3403 673 SWM4 OH2 14.5189506054 -3.3343579687 8.9014275080 SOLV 670 0.0000000000 3404 673 SWM4 DOH2 14.5626348833 -3.3618388179 8.8958684644 SOLV 670 0.0000000000 3405 673 SWM4 OM 14.3918398385 -3.2160279888 8.7352754461 SOLV 670 0.0000000000 3406 673 SWM4 H1 14.2234607169 -3.6571288113 8.0501175697 SOLV 670 0.0000000000 3407 673 SWM4 H2 14.1947312610 -2.4346869527 8.9426874916 SOLV 670 0.0000000000 3408 674 SWM4 OH2 9.7191105570 -5.1588980022 15.6448875933 SOLV 671 0.0000000000 3409 674 SWM4 DOH2 9.6516081969 -5.2189533814 15.6610188888 SOLV 671 0.0000000000 3410 674 SWM4 OM 9.7137489190 -4.9225847300 15.6013787780 SOLV 671 0.0000000000 3411 674 SWM4 H1 8.9790211653 -4.5607483239 15.7484077988 SOLV 671 0.0000000000 3412 674 SWM4 H2 10.4330597874 -4.6049378037 15.3292468098 SOLV 671 0.0000000000 3413 675 SWM4 OH2 6.7437006035 -10.9422879505 13.3097376111 SOLV 672 0.0000000000 3414 675 SWM4 DOH2 6.6431206408 -10.8730394772 13.3000611020 SOLV 672 0.0000000000 3415 675 SWM4 OM 6.9745987301 -10.9094162111 13.2516757803 SOLV 672 0.0000000000 3416 675 SWM4 H1 7.3573293320 -10.3095284640 13.6829778252 SOLV 672 0.0000000000 3417 675 SWM4 H2 7.2557704215 -11.4147875305 12.6534290197 SOLV 672 0.0000000000 3418 676 SWM4 OH2 4.2476305864 -3.5238079706 7.2139675830 SOLV 673 0.0000000000 3419 676 SWM4 DOH2 4.2317293883 -3.5783692894 7.2041724468 SOLV 673 0.0000000000 3420 676 SWM4 OM 4.2012050075 -3.3049543013 7.1261414831 SOLV 673 0.0000000000 3421 676 SWM4 H1 3.9757220856 -3.2947079032 6.3252586188 SOLV 673 0.0000000000 3422 676 SWM4 H2 4.2932001450 -2.6859284823 7.6744973713 SOLV 673 0.0000000000 3423 677 SWM4 OH2 11.1764405937 -15.5289579598 12.8100076031 SOLV 674 0.0000000000 3424 677 SWM4 DOH2 11.1679810155 -15.5201865916 12.7722239561 SOLV 674 0.0000000000 3425 677 SWM4 OM 10.9769527815 -15.6552655008 12.8549153189 SOLV 674 0.0000000000 3426 677 SWM4 H1 11.0588606403 -16.4773579513 12.7558380942 SOLV 674 0.0000000000 3427 677 SWM4 H2 10.3214524516 -15.1963486566 13.0831173622 SOLV 674 0.0000000000 3428 678 SWM4 OH2 13.4429305077 -6.6913979586 7.3105875520 SOLV 675 0.0000000000 3429 678 SWM4 DOH2 13.4465891086 -6.7354492669 7.3595513635 SOLV 675 0.0000000000 3430 678 SWM4 OM 13.4387277040 -6.5703425864 7.1029975942 SOLV 675 0.0000000000 3431 678 SWM4 H1 12.7314794105 -6.1564285325 6.9586378099 SOLV 675 0.0000000000 3432 678 SWM4 H2 14.1338909119 -6.6361878726 6.6504768552 SOLV 675 0.0000000000 3433 679 SWM4 OH2 13.4968505902 -8.2339679622 4.3490875330 SOLV 676 0.0000000000 3434 679 SWM4 DOH2 13.5727494848 -8.1906699125 4.3142764280 SOLV 676 0.0000000000 3435 679 SWM4 OM 13.7026372300 -8.3581316780 4.3481297364 SOLV 676 0.0000000000 3436 679 SWM4 H1 14.1978399667 -8.2112777462 5.0004885765 SOLV 676 0.0000000000 3437 679 SWM4 H2 13.7991406315 -8.8619982444 3.6930167119 SOLV 676 0.0000000000 3438 680 SWM4 OH2 8.4940705919 -5.8514479558 10.1446776353 SOLV 677 0.0000000000 3439 680 SWM4 DOH2 8.5057256541 -5.7147613616 10.1648973154 SOLV 677 0.0000000000 3440 680 SWM4 OM 8.5469755916 -6.0650244240 10.0479724617 SOLV 677 0.0000000000 3441 680 SWM4 H1 8.1635906600 -6.2221063352 9.3263775582 SOLV 677 0.0000000000 3442 680 SWM4 H2 9.0824804473 -6.5220470554 10.4915076506 SOLV 677 0.0000000000 3443 681 SWM4 OH2 9.8608205701 -2.4233879654 12.8258975663 SOLV 678 0.0000000000 3444 681 SWM4 DOH2 9.8189354323 -2.4163402689 12.7949833928 SOLV 678 0.0000000000 3445 681 SWM4 OM 9.9909630054 -2.6182698026 12.7725147945 SOLV 678 0.0000000000 3446 681 SWM4 H1 9.7659513667 -3.0020764346 12.0693563923 SOLV 678 0.0000000000 3447 681 SWM4 H2 10.5901804921 -2.7948174383 13.3221787608 SOLV 678 0.0000000000 3448 682 SWM4 OH2 8.8606205113 -7.0828879676 13.7781775925 SOLV 679 0.0000000000 3449 682 SWM4 DOH2 8.7902968413 -7.1030169633 13.7839360049 SOLV 679 0.0000000000 3450 682 SWM4 OM 9.0419687400 -6.9272236578 13.7527374351 SOLV 679 0.0000000000 3451 682 SWM4 H1 9.4258687796 -6.9614677493 13.0152969576 SOLV 679 0.0000000000 3452 682 SWM4 H2 9.1795095319 -6.4453880981 14.4170285551 SOLV 679 0.0000000000 3453 683 SWM4 OH2 15.1698405631 -1.5796979808 14.5122275241 SOLV 680 0.0000000000 3454 683 SWM4 DOH2 15.1710027787 -1.6075843094 14.4958235030 SOLV 680 0.0000000000 3455 683 SWM4 OM 15.0798934462 -1.6150126292 14.7322913851 SOLV 680 0.0000000000 3456 683 SWM4 H1 14.9294996360 -0.9173882287 15.1601470569 SOLV 680 0.0000000000 3457 683 SWM4 H2 14.9716610590 -2.4141776735 14.9371872051 SOLV 680 0.0000000000 3458 684 SWM4 OH2 13.4461405960 -0.5829279749 9.3826076020 SOLV 681 0.0000000000 3459 684 SWM4 DOH2 13.4899009026 -0.5978237584 9.3765201740 SOLV 681 0.0000000000 3460 684 SWM4 OM 13.4278220648 -0.3708847128 9.4942666511 SOLV 681 0.0000000000 3461 684 SWM4 H1 13.9199007686 -0.2872990666 10.1600269341 SOLV 681 0.0000000000 3462 684 SWM4 H2 12.8830710309 0.1552315691 9.1495673066 SOLV 681 0.0000000000 3463 685 SWM4 OH2 7.4843405913 -6.7820179564 7.7339575296 SOLV 682 0.0000000000 3464 685 SWM4 DOH2 7.4429641831 -6.8501101380 7.8092119595 SOLV 682 0.0000000000 3465 685 SWM4 OM 7.2861288257 -6.7597035541 7.5998686770 SOLV 682 0.0000000000 3466 685 SWM4 H1 7.1924704016 -6.0138475539 7.2430875619 SOLV 682 0.0000000000 3467 685 SWM4 H2 6.8098605036 -7.4413977341 7.5710982852 SOLV 682 0.0000000000 3468 686 SWM4 OH2 3.3276205739 -1.6387179755 13.4329575504 SOLV 683 0.0000000000 3469 686 SWM4 DOH2 3.3507371194 -1.5822849738 13.4569965472 SOLV 683 0.0000000000 3470 686 SWM4 OM 3.4986233725 -1.5074482028 13.5392213449 SOLV 683 0.0000000000 3471 686 SWM4 H1 4.2736812730 -1.7830166871 13.4139074767 SOLV 683 0.0000000000 3472 686 SWM4 H2 3.2152514268 -0.8544385156 13.9700760110 SOLV 683 0.0000000000 3473 687 SWM4 OH2 12.9184506005 2.3735420242 7.7975275784 SOLV 684 0.0000000000 3474 687 SWM4 DOH2 12.9572734921 2.3319805716 7.8720849223 SOLV 684 0.0000000000 3475 687 SWM4 OM 12.9097267739 2.5433765944 7.6276870330 SOLV 684 0.0000000000 3476 687 SWM4 H1 12.8430499086 2.2522624627 6.8510489479 SOLV 684 0.0000000000 3477 687 SWM4 H2 12.9513201880 3.3228105341 7.9159884792 SOLV 684 0.0000000000 3478 688 SWM4 OH2 6.5718306076 1.1622420259 9.5784276184 SOLV 685 0.0000000000 3479 688 SWM4 DOH2 6.4957623412 1.2788173432 9.4835704912 SOLV 685 0.0000000000 3480 688 SWM4 OM 6.4284718222 1.0177942316 9.7062898195 SOLV 685 0.0000000000 3481 688 SWM4 H1 6.7238718950 0.8142829786 10.4570778876 SOLV 685 0.0000000000 3482 688 SWM4 H2 5.7208714079 0.8059738407 9.3231452947 SOLV 685 0.0000000000 3483 689 SWM4 OH2 15.6888605414 1.4532720284 7.5489875390 SOLV 686 0.0000000000 3484 689 SWM4 DOH2 15.7030811333 1.4456337334 7.5149511170 SOLV 686 0.0000000000 3485 689 SWM4 OM 15.5545454468 1.3283140281 7.7042634754 SOLV 686 0.0000000000 3486 689 SWM4 H1 14.7538419907 1.5534625595 7.7276866605 SOLV 686 0.0000000000 3487 689 SWM4 H2 15.9690510419 0.7438724395 8.1273065206 SOLV 686 0.0000000000 3488 690 SWM4 OH2 8.4452005661 -14.6255079679 13.5876376223 SOLV 687 0.0000000000 3489 690 SWM4 DOH2 8.3992994051 -14.6075764187 13.5720494143 SOLV 687 0.0000000000 3490 690 SWM4 OM 8.2638700776 -14.4678120792 13.5917499910 SOLV 687 0.0000000000 3491 690 SWM4 H1 7.5835723508 -14.7126868932 13.1799280105 SOLV 687 0.0000000000 3492 690 SWM4 H2 8.4227701457 -13.7694983022 14.0153971985 SOLV 687 0.0000000000 3493 691 SWM4 OH2 12.7697105879 -12.4111279494 4.2474175499 SOLV 688 0.0000000000 3494 691 SWM4 DOH2 12.7852017968 -12.3520829944 4.2035837696 SOLV 688 0.0000000000 3495 691 SWM4 OM 12.6650379167 -12.5859480295 4.3748823711 SOLV 688 0.0000000000 3496 691 SWM4 H1 12.5161910675 -12.3919666172 5.1702260157 SOLV 688 0.0000000000 3497 691 SWM4 H2 12.5129206203 -13.2825871941 3.9460363921 SOLV 688 0.0000000000 3498 692 SWM4 OH2 8.5331205366 -9.4390479929 9.5946575290 SOLV 689 0.0000000000 3499 692 SWM4 DOH2 8.5528392571 -9.3677030710 9.5875489357 SOLV 689 0.0000000000 3500 692 SWM4 OM 8.4424494376 -9.5861772050 9.4276325316 SOLV 689 0.0000000000 3501 692 SWM4 H1 7.6404121803 -9.7794382897 9.5360381451 SOLV 689 0.0000000000 3502 692 SWM4 H2 8.9837796009 -9.8159570802 8.8389799241 SOLV 689 0.0000000000 3503 693 SWM4 OH2 14.0686705678 -9.0230179548 8.4117375961 SOLV 690 0.0000000000 3504 693 SWM4 DOH2 14.0561722954 -9.1517998632 8.4650455717 SOLV 690 0.0000000000 3505 693 SWM4 OM 14.1325935384 -8.8845947482 8.2259458356 SOLV 690 0.0000000000 3506 693 SWM4 H1 13.6597003180 -8.2081583927 8.1202179722 SOLV 690 0.0000000000 3507 693 SWM4 H2 14.7892909295 -9.1630085629 7.7974478338 SOLV 690 0.0000000000 3508 694 SWM4 OH2 15.0734405288 -9.5769780247 11.2257074724 SOLV 691 0.0000000000 3509 694 SWM4 DOH2 15.1012591599 -9.6197791550 11.3016757814 SOLV 691 0.0000000000 3510 694 SWM4 OM 15.0705097375 -9.6237031960 10.9899666966 SOLV 691 0.0000000000 3511 694 SWM4 H1 14.8778917507 -8.9712984472 10.5107677819 SOLV 691 0.0000000000 3512 694 SWM4 H2 15.2547005077 -10.4104575399 10.7913381688 SOLV 691 0.0000000000 3513 695 SWM4 OH2 9.6520005987 -11.9654780074 3.3484575591 SOLV 692 0.0000000000 3514 695 SWM4 DOH2 9.8157626972 -11.9499947943 3.3833527398 SOLV 692 0.0000000000 3515 695 SWM4 OM 9.4163117307 -11.9805252693 3.3930672575 SOLV 692 0.0000000000 3516 695 SWM4 H1 9.2210723930 -12.4104687574 4.0781951163 SOLV 692 0.0000000000 3517 695 SWM4 H2 8.9338713211 -11.5938478497 2.8362055959 SOLV 692 0.0000000000 3518 696 SWM4 OH2 2.8943405785 -12.2235279463 10.4003275351 SOLV 693 0.0000000000 3519 696 SWM4 DOH2 2.8127957665 -12.2379000533 10.3228319975 SOLV 693 0.0000000000 3520 696 SWM4 OM 3.1159072450 -12.3166343861 10.3980673691 SOLV 693 0.0000000000 3521 696 SWM4 H1 3.5251100071 -12.2523175678 11.1197178752 SOLV 693 0.0000000000 3522 696 SWM4 H2 3.3437692750 -12.6486574983 9.6699182412 SOLV 693 0.0000000000 3523 697 SWM4 OH2 11.1146505193 -12.0112979249 10.6810675470 SOLV 694 0.0000000000 3524 697 SWM4 DOH2 11.1084615153 -12.0559952419 10.6534163069 SOLV 694 0.0000000000 3525 697 SWM4 OM 11.0314566950 -12.0120713469 10.9065533682 SOLV 694 0.0000000000 3526 697 SWM4 H1 10.2037615352 -11.9546175097 10.9696675901 SOLV 694 0.0000000000 3527 697 SWM4 H2 11.6199409992 -12.0717486815 11.4917874318 SOLV 694 0.0000000000 3528 698 SWM4 OH2 5.9429905641 -10.3826679418 9.5078276086 SOLV 695 0.0000000000 3529 698 SWM4 DOH2 5.9075225732 -10.3418264469 9.5607472190 SOLV 695 0.0000000000 3530 698 SWM4 OM 5.8214178481 -10.5348934497 9.3670682487 SOLV 695 0.0000000000 3531 698 SWM4 H1 5.0537925174 -10.2831188523 9.1677894393 SOLV 695 0.0000000000 3532 698 SWM4 H2 6.2394815088 -11.2243666956 9.1616178637 SOLV 695 0.0000000000 3533 699 SWM4 OH2 9.5961706048 -10.3824079379 7.1642875913 SOLV 696 0.0000000000 3534 699 SWM4 DOH2 9.5049463481 -10.3374508154 7.1981529458 SOLV 696 0.0000000000 3535 699 SWM4 OM 9.7431514770 -10.2186386037 7.0676342012 SOLV 696 0.0000000000 3536 699 SWM4 H1 10.5277206249 -10.2534086809 7.3425984193 SOLV 696 0.0000000000 3537 699 SWM4 H2 9.3812006962 -9.7129778125 6.5147608109 SOLV 696 0.0000000000 3538 700 SWM4 OH2 15.5198405900 -12.7766680094 13.9452475450 SOLV 697 0.0000000000 3539 700 SWM4 DOH2 15.5433594453 -12.7809846730 13.9648544070 SOLV 697 0.0000000000 3540 700 SWM4 OM 15.2814250537 -12.7815373904 13.9152475812 SOLV 697 0.0000000000 3541 700 SWM4 H1 14.8430016817 -12.6453583589 14.6092180566 SOLV 697 0.0000000000 3542 700 SWM4 H2 15.0343316715 -12.9317176918 13.1350181562 SOLV 697 0.0000000000 3543 701 SWM4 OH2 8.2701905919 -9.1881880475 4.7308975698 SOLV 698 0.0000000000 3544 701 SWM4 DOH2 8.2179548190 -9.1173357889 4.7991472455 SOLV 698 0.0000000000 3545 701 SWM4 OM 8.3298799093 -9.2261651123 4.5012008143 SOLV 698 0.0000000000 3546 701 SWM4 H1 7.7277010104 -9.5678064679 4.0396600522 SOLV 698 0.0000000000 3547 701 SWM4 H2 9.1036800131 -8.9937172157 4.3023085778 SOLV 698 0.0000000000 3548 702 SWM4 OH2 7.4365906104 -13.0873879564 8.9865075869 SOLV 699 0.0000000000 3549 702 SWM4 DOH2 7.4264374181 -13.0656921043 9.0467665658 SOLV 699 0.0000000000 3550 702 SWM4 OM 7.5318365658 -13.2721395736 8.8658396478 SOLV 699 0.0000000000 3551 702 SWM4 H1 7.1195403085 -13.9898573987 8.9510476854 SOLV 699 0.0000000000 3552 702 SWM4 H2 8.2179989727 -13.0856489225 8.4336683452 SOLV 699 0.0000000000 3553 703 SWM4 OH2 11.0612105853 -10.8353879398 14.9820675863 SOLV 700 0.0000000000 3554 703 SWM4 DOH2 11.0123451715 -10.8453036804 15.0436285666 SOLV 700 0.0000000000 3555 703 SWM4 OM 10.9973358270 -10.6856957921 15.1589231841 SOLV 700 0.0000000000 3556 703 SWM4 H1 10.2257405479 -10.3814383697 15.0923082157 SOLV 700 0.0000000000 3557 703 SWM4 H2 11.5852695854 -10.5595380041 15.7340574870 SOLV 700 0.0000000000 3558 704 SWM4 OH2 11.6054705490 -4.6226179737 6.6667075727 SOLV 701 0.0000000000 3559 704 SWM4 DOH2 11.6240895001 -4.6834101643 6.5865197511 SOLV 701 0.0000000000 3560 704 SWM4 OM 11.4251401604 -4.7166970416 6.7947533105 SOLV 701 0.0000000000 3561 704 SWM4 H1 10.8605720645 -5.1300871791 6.3444990458 SOLV 701 0.0000000000 3562 704 SWM4 H2 11.4711901032 -4.5738199993 7.6131879017 SOLV 701 0.0000000000 3563 705 SWM4 OH2 15.5031505530 -11.8086279927 4.8659675655 SOLV 702 0.0000000000 3564 705 SWM4 DOH2 15.5183448751 -11.7941442267 4.8710620107 SOLV 702 0.0000000000 3565 705 SWM4 OM 15.3715966186 -11.6100264473 4.8978527116 SOLV 702 0.0000000000 3566 705 SWM4 H1 14.5645725200 -11.6970691362 4.7148489332 SOLV 702 0.0000000000 3567 705 SWM4 H2 15.8003596063 -10.9519394145 5.1725370058 SOLV 702 0.0000000000 3568 706 SWM4 OH2 6.7303005893 -5.3276179739 12.4364975347 SOLV 703 0.0000000000 3569 706 SWM4 DOH2 6.7852026396 -5.2989185559 12.4608830820 SOLV 703 0.0000000000 3570 706 SWM4 OM 6.8989818930 -5.4970525911 12.4119170123 SOLV 703 0.0000000000 3571 706 SWM4 H1 7.4750183790 -5.3300475023 11.8351492068 SOLV 703 0.0000000000 3572 706 SWM4 H2 6.8079589731 -6.1512378853 12.9180078734 SOLV 703 0.0000000000 3573 707 SWM4 OH2 13.7308806664 -3.1641879803 5.6921675573 SOLV 704 0.0000000000 3574 707 SWM4 DOH2 13.6844955394 -3.2179281034 5.5823502674 SOLV 704 0.0000000000 3575 707 SWM4 OM 13.5261430297 -3.1216304271 5.8106459455 SOLV 704 0.0000000000 3576 707 SWM4 H1 13.4357215916 -2.3373966241 6.0736481568 SOLV 704 0.0000000000 3577 707 SWM4 H2 13.0278807540 -3.7834977531 5.8883058228 SOLV 704 0.0000000000 3578 708 SWM4 OH2 9.1052405268 -1.8097979764 9.8406476349 SOLV 705 0.0000000000 3579 708 SWM4 DOH2 9.2583676008 -1.8353875512 9.8190462367 SOLV 705 0.0000000000 3580 708 SWM4 OM 9.0328487418 -1.6050188905 9.7377367125 SOLV 705 0.0000000000 3581 708 SWM4 H1 9.6324596505 -1.0363597594 9.6405268542 SOLV 705 0.0000000000 3582 708 SWM4 H2 8.2250890981 -1.5848780595 9.5390478024 SOLV 705 0.0000000000 3583 709 SWM4 OH2 4.8600106076 -6.9473879634 4.4278875711 SOLV 706 0.0000000000 3584 709 SWM4 DOH2 5.0126712696 -6.9226420472 4.3901448647 SOLV 706 0.0000000000 3585 709 SWM4 OM 4.8096039327 -6.7540284197 4.5614425075 SOLV 706 0.0000000000 3586 709 SWM4 H1 5.4760006133 -6.3206682395 4.8073680137 SOLV 706 0.0000000000 3587 709 SWM4 H2 3.9982692740 -6.6314082634 4.6995370147 SOLV 706 0.0000000000 3588 710 SWM4 OH2 10.5324705808 -4.1468079907 9.4170776018 SOLV 707 0.0000000000 3589 710 SWM4 DOH2 10.5832737268 -4.1719848141 9.3780605876 SOLV 707 0.0000000000 3590 710 SWM4 OM 10.3311263971 -4.0511093694 9.5068993847 SOLV 707 0.0000000000 3591 710 SWM4 H1 10.2914710489 -3.2213668294 9.4586070853 SOLV 707 0.0000000000 3592 710 SWM4 H2 9.7918304227 -4.6056768478 9.8134684349 SOLV 707 0.0000000000 3593 711 SWM4 OH2 11.0471305558 0.0025520257 15.7321875682 SOLV 708 0.0000000000 3594 711 SWM4 DOH2 10.9951027706 -0.0139136033 15.7490872273 SOLV 708 0.0000000000 3595 711 SWM4 OM 11.2305028813 0.1179752668 15.8361961027 SOLV 708 0.0000000000 3596 711 SWM4 H1 11.4096002372 0.8571104781 15.4986271660 SOLV 708 0.0000000000 3597 711 SWM4 H2 11.5786492460 -0.2892875865 16.4728172142 SOLV 708 0.0000000000 3598 712 SWM4 OH2 9.2155505522 0.8749520263 8.9622975002 SOLV 709 0.0000000000 3599 712 SWM4 DOH2 9.2305089894 0.9116934873 8.8069978839 SOLV 709 0.0000000000 3600 712 SWM4 OM 9.0928632907 1.0649869392 9.0435394230 SOLV 709 0.0000000000 3601 712 SWM4 H1 8.2656019527 0.9806924164 9.0136268881 SOLV 709 0.0000000000 3602 712 SWM4 H2 9.5673602592 1.6956911874 9.3070472139 SOLV 709 0.0000000000 3603 713 SWM4 OH2 14.5912105478 -3.8983779831 15.4327475310 SOLV 710 0.0000000000 3604 713 SWM4 DOH2 14.6366035648 -3.8295846000 15.4094106322 SOLV 710 0.0000000000 3605 713 SWM4 OM 14.6229440817 -4.0966539152 15.5648283314 SOLV 710 0.0000000000 3606 713 SWM4 H1 14.1653405933 -4.1262081601 16.2591472156 SOLV 710 0.0000000000 3607 713 SWM4 H2 15.1717896834 -4.6371974214 15.2502777282 SOLV 710 0.0000000000 3608 714 SWM4 OH2 10.8848805497 -1.8577179682 2.9536475534 SOLV 711 0.0000000000 3609 714 SWM4 DOH2 10.9286439687 -1.8321556177 2.9798617649 SOLV 711 0.0000000000 3610 714 SWM4 OM 10.8787496146 -2.0907303669 3.0122421009 SOLV 711 0.0000000000 3611 714 SWM4 H1 11.1238608159 -2.6059055477 2.4065382507 SOLV 711 0.0000000000 3612 714 SWM4 H2 10.6160092817 -2.2455477173 3.7864257312 SOLV 711 0.0000000000 3613 715 SWM4 OH2 9.8219406255 -2.2873379700 5.4099076140 SOLV 712 0.0000000000 3614 715 SWM4 DOH2 9.6779219453 -2.1392102166 5.3693658121 SOLV 712 0.0000000000 3615 715 SWM4 OM 9.8514709562 -2.2080114081 5.6348539692 SOLV 712 0.0000000000 3616 715 SWM4 H1 9.9687399966 -2.8073585014 6.1999986549 SOLV 712 0.0000000000 3617 715 SWM4 H2 9.8191104540 -1.3805771204 5.7164964288 SOLV 712 0.0000000000 3618 716 SWM4 OH2 6.2750505598 -5.0350079683 5.9204475471 SOLV 713 0.0000000000 3619 716 SWM4 DOH2 6.3445938181 -5.1327851274 5.9842308733 SOLV 713 0.0000000000 3620 716 SWM4 OM 6.2415593571 -4.8062613555 5.9861666322 SOLV 713 0.0000000000 3621 716 SWM4 H1 5.5889825113 -4.6827610235 6.4874174779 SOLV 713 0.0000000000 3622 716 SWM4 H2 6.7978390459 -4.2720491608 5.6738771238 SOLV 713 0.0000000000 3623 717 SWM4 OH2 14.8910505865 -12.7204579879 7.2965775824 SOLV 714 0.0000000000 3624 717 SWM4 DOH2 14.8666461038 -12.6884337354 7.3661353218 SOLV 714 0.0000000000 3625 717 SWM4 OM 15.0506751268 -12.5428712818 7.2692157656 SOLV 714 0.0000000000 3626 717 SWM4 H1 15.1108803247 -12.2489176791 6.4931194743 SOLV 714 0.0000000000 3627 717 SWM4 H2 15.4494493992 -12.3261971476 7.9666371243 SOLV 714 0.0000000000 3628 718 SWM4 OH2 12.5596605521 -0.5899779762 6.1593275692 SOLV 715 0.0000000000 3629 718 SWM4 DOH2 12.5868660942 -0.6747305946 6.1595785900 SOLV 715 0.0000000000 3630 718 SWM4 OM 12.5008420141 -0.3905408563 6.0387834304 SOLV 715 0.0000000000 3631 718 SWM4 H1 11.7432705161 -0.0930081549 6.2117578221 SOLV 715 0.0000000000 3632 718 SWM4 H2 13.0892914381 -0.1146289612 5.5192063843 SOLV 715 0.0000000000 3633 719 SWM4 OH2 12.0910406018 -10.9925779833 8.1314175562 SOLV 716 0.0000000000 3634 719 SWM4 DOH2 12.0127593561 -10.9517005787 8.1104297900 SOLV 716 0.0000000000 3635 719 SWM4 OM 12.2074535293 -10.9188834405 8.3283511139 SOLV 716 0.0000000000 3636 719 SWM4 H1 12.9032999425 -10.4882583288 8.1775881036 SOLV 716 0.0000000000 3637 719 SWM4 H2 11.8463403306 -11.1376076484 9.0453758439 SOLV 716 0.0000000000 3638 720 SWM4 OH2 12.9747105842 -13.9112779444 9.0695275209 SOLV 717 0.0000000000 3639 720 SWM4 DOH2 12.9361159601 -13.9467268739 9.0757671695 SOLV 717 0.0000000000 3640 720 SWM4 OM 13.0387143747 -13.6820365474 9.1029572674 SOLV 717 0.0000000000 3641 720 SWM4 H1 12.6280610464 -13.2942182953 9.7139568449 SOLV 717 0.0000000000 3642 720 SWM4 H2 13.6334002327 -13.4107080930 8.5880793947 SOLV 717 0.0000000000 3643 721 SWM4 OH2 9.8979706183 0.4537420248 6.1410175503 SOLV 718 0.0000000000 3644 721 SWM4 DOH2 9.8763124233 0.4542913790 6.1088460371 SOLV 718 0.0000000000 3645 721 SWM4 OM 9.8905149009 0.6806694412 6.2198467774 SOLV 718 0.0000000000 3646 721 SWM4 H1 10.0588410857 1.2534907593 5.6402772530 SOLV 718 0.0000000000 3647 721 SWM4 H2 9.7007515256 0.7603406034 7.0260766512 SOLV 718 0.0000000000 3648 722 SWM4 OH2 8.6324106353 -12.8483379383 5.7567775581 SOLV 719 0.0000000000 3649 722 SWM4 DOH2 8.6294008628 -12.8722931810 5.8061935250 SOLV 719 0.0000000000 3650 722 SWM4 OM 8.7978375552 -12.7205556459 5.8753997887 SOLV 719 0.0000000000 3651 722 SWM4 H1 8.5488900470 -11.9600282541 6.1034176746 SOLV 719 0.0000000000 3652 722 SWM4 H2 9.5224400772 -13.1136682532 5.9884585861 SOLV 719 0.0000000000 3653 723 SWM4 OH2 6.8909405963 -2.4211179716 4.8172275515 SOLV 720 0.0000000000 3654 723 SWM4 DOH2 6.9001571967 -2.4499558526 4.9017770750 SOLV 720 0.0000000000 3655 723 SWM4 OM 7.1066062425 -2.3664697440 4.7263014019 SOLV 720 0.0000000000 3656 723 SWM4 H1 7.4830907252 -1.7216385008 5.0934675746 SOLV 720 0.0000000000 3657 723 SWM4 H2 7.3502394164 -2.8541672565 4.0976894862 SOLV 720 0.0000000000 3658 724 SWM4 OH2 6.0150606218 -14.9751579814 12.6062676393 SOLV 721 0.0000000000 3659 724 SWM4 DOH2 6.0169887196 -14.8805770659 12.6491816420 SOLV 721 0.0000000000 3660 724 SWM4 OM 5.8772892824 -15.1253428211 12.4788732590 SOLV 721 0.0000000000 3661 724 SWM4 H1 5.7860412399 -14.9159078741 11.6787690292 SOLV 721 0.0000000000 3662 724 SWM4 H2 5.5723999266 -15.7666084685 12.9126779539 SOLV 721 0.0000000000 3663 725 SWM4 OH2 4.9453905657 -1.0344479774 8.7668475448 SOLV 722 0.0000000000 3664 725 SWM4 DOH2 5.0342116191 -1.0318134965 8.8171852427 SOLV 722 0.0000000000 3665 725 SWM4 OM 4.8866647264 -0.8330197009 8.6496144768 SOLV 722 0.0000000000 3666 725 SWM4 H1 4.1132522016 -0.5621797649 8.7939872251 SOLV 722 0.0000000000 3667 725 SWM4 H2 5.4912212499 -0.5246868055 8.1681576680 SOLV 722 0.0000000000 3668 726 SWM4 OH2 12.9230606463 0.0054220275 3.0922475719 SOLV 723 0.0000000000 3669 726 SWM4 DOH2 12.8909362984 0.1219632135 3.1205186510 SOLV 723 0.0000000000 3670 726 SWM4 OM 12.9472499444 -0.2329933124 3.1106507034 SOLV 723 0.0000000000 3671 726 SWM4 H1 12.2791603603 -0.6257160108 3.4136190312 SOLV 723 0.0000000000 3672 726 SWM4 H2 13.6848906104 -0.5257774687 2.8605963942 SOLV 723 0.0000000000 3673 727 SWM4 OH2 8.4820806360 -4.2680979769 3.1835375622 SOLV 724 0.0000000000 3674 727 SWM4 DOH2 8.4943715888 -4.2098392504 3.1607536554 SOLV 724 0.0000000000 3675 727 SWM4 OM 8.6292152385 -4.4553179269 3.1508919777 SOLV 724 0.0000000000 3676 727 SWM4 H1 8.5464911806 -5.0621371356 3.7141783376 SOLV 724 0.0000000000 3677 727 SWM4 H2 9.1349999572 -4.3868172841 2.4937393293 SOLV 724 0.0000000000 3678 728 SWM4 OH2 13.8344206261 -3.2209279629 2.9193375541 SOLV 725 0.0000000000 3679 728 SWM4 DOH2 13.8635686626 -3.1667852805 2.9206341814 SOLV 725 0.0000000000 3680 728 SWM4 OM 13.7369846230 -3.3737733757 3.0771672715 SOLV 725 0.0000000000 3681 728 SWM4 H1 13.5658297956 -3.0407170673 3.8202270695 SOLV 725 0.0000000000 3682 728 SWM4 H2 13.6279804603 -4.1463080275 2.7879172913 SOLV 725 0.0000000000 3683 729 SWM4 OH2 9.6314606360 -6.2954779980 5.4893375907 SOLV 726 0.0000000000 3684 729 SWM4 DOH2 9.6864723677 -6.2718196207 5.5352595504 SOLV 726 0.0000000000 3685 729 SWM4 OM 9.5894268297 -6.5318972213 5.4995731186 SOLV 726 0.0000000000 3686 729 SWM4 H1 9.1716615491 -6.7796476164 6.1751889473 SOLV 726 0.0000000000 3687 729 SWM4 H2 9.8863302423 -6.9639375247 4.8533888712 SOLV 726 0.0000000000 3688 730 SWM4 OH2 10.7025005319 -8.0522979546 3.7516575474 SOLV 727 0.0000000000 3689 730 SWM4 DOH2 10.6293990042 -7.9723996747 3.8345545404 SOLV 727 0.0000000000 3690 730 SWM4 OM 10.8603470238 -8.0619402067 3.5706679638 SOLV 727 0.0000000000 3691 730 SWM4 H1 10.5220009847 -8.2071777578 2.8244891224 SOLV 727 0.0000000000 3692 730 SWM4 H2 11.6525493249 -7.9444266311 3.7964464081 SOLV 727 0.0000000000 3693 731 SWM4 OH2 4.1681606013 -2.7255479652 4.2358275866 SOLV 728 0.0000000000 3694 731 SWM4 DOH2 4.1809392886 -2.6234442574 4.3060491424 SOLV 728 0.0000000000 3695 731 SWM4 OM 4.3571197813 -2.8502893348 4.1552068631 SOLV 728 0.0000000000 3696 731 SWM4 H1 5.0820811787 -2.6466561350 4.5092198024 SOLV 728 0.0000000000 3697 731 SWM4 H2 4.1754707151 -3.4125898697 3.5693865463 SOLV 728 0.0000000000 3698 732 SWM4 OH2 2.8172205691 2.6673020135 9.3132175771 SOLV 729 0.0000000000 3699 732 SWM4 DOH2 2.8113958883 2.7671104981 9.3445918014 SOLV 729 0.0000000000 3700 732 SWM4 OM 2.7571573920 2.4348068888 9.3234197217 SOLV 729 0.0000000000 3701 732 SWM4 H1 2.1699320508 2.2054723533 8.7803382218 SOLV 729 0.0000000000 3702 732 SWM4 H2 3.1716793739 1.9956347856 9.8958360383 SOLV 729 0.0000000000 3703 733 SWM4 OH2 3.6871406063 0.7480020239 11.1178375985 SOLV 730 0.0000000000 3704 733 SWM4 DOH2 3.8029531547 0.7607754034 11.1225613143 SOLV 730 0.0000000000 3705 733 SWM4 OM 3.6641514162 0.6383136788 11.3304536885 SOLV 730 0.0000000000 3706 733 SWM4 H1 3.3528201977 -0.1322677599 11.2898576971 SOLV 730 0.0000000000 3707 733 SWM4 H2 3.9093805314 1.0935018336 11.9823973598 SOLV 730 0.0000000000 3708 734 SWM4 OH2 3.7670905933 -6.1764579595 13.5693276020 SOLV 731 0.0000000000 3709 734 SWM4 DOH2 3.8271011195 -6.1738505797 13.5878324330 SOLV 731 0.0000000000 3710 734 SWM4 OM 3.9790948467 -6.2187389178 13.4642932275 SOLV 731 0.0000000000 3711 734 SWM4 H1 3.9513798494 -6.2582889540 12.6336175602 SOLV 731 0.0000000000 3712 734 SWM4 H2 4.6163789970 -6.3007581773 13.9929668705 SOLV 731 0.0000000000 3713 735 SWM4 OH2 4.5858205722 -12.5937979711 12.6014976259 SOLV 732 0.0000000000 3714 735 SWM4 DOH2 4.4807775316 -12.5848343341 12.5556153794 SOLV 732 0.0000000000 3715 735 SWM4 OM 4.7727740901 -12.6092286467 12.7517504727 SOLV 732 0.0000000000 3716 735 SWM4 H1 5.0309793328 -13.3855478776 12.9034689328 SOLV 732 0.0000000000 3717 735 SWM4 H2 5.0521197287 -11.8772774321 13.0320580972 SOLV 732 0.0000000000 3718 736 SWM4 OH2 2.8898506055 -9.5944979385 13.6705175720 SOLV 733 0.0000000000 3719 736 SWM4 DOH2 2.9131199844 -9.6780865547 13.6389706276 SOLV 733 0.0000000000 3720 736 SWM4 OM 3.0650322909 -9.4674522457 13.5659402627 SOLV 733 0.0000000000 3721 736 SWM4 H1 3.3818301756 -9.8154480482 12.8797181518 SOLV 733 0.0000000000 3722 736 SWM4 H2 3.2519403803 -8.7541571404 13.9514678848 SOLV 733 0.0000000000 3723 737 SWM4 OH2 3.2035005784 -13.3365879753 7.7247575827 SOLV 734 0.0000000000 3724 737 SWM4 DOH2 3.1922271551 -13.3731421448 7.7377426403 SOLV 734 0.0000000000 3725 737 SWM4 OM 3.1068564364 -13.1944966059 7.5567229161 SOLV 734 0.0000000000 3726 737 SWM4 H1 2.2783414124 -13.1279272760 7.5953059867 SOLV 734 0.0000000000 3727 737 SWM4 H2 3.6574895467 -12.8525094875 7.0349882334 SOLV 734 0.0000000000 3728 738 SWM4 OH2 8.1821905595 2.4076220423 15.5492376027 SOLV 735 0.0000000000 3729 738 SWM4 DOH2 8.1711632495 2.3582644890 15.5758821608 SOLV 735 0.0000000000 3730 738 SWM4 OM 7.9935099362 2.5345014568 15.4713473559 SOLV 735 0.0000000000 3731 738 SWM4 H1 7.3174115793 2.4794714535 15.9532471513 SOLV 735 0.0000000000 3732 738 SWM4 H2 8.1270900178 2.9543508102 14.7654881591 SOLV 735 0.0000000000 3733 739 SWM4 OH2 12.8927506039 2.2955120166 14.7248375535 SOLV 736 0.0000000000 3734 739 SWM4 DOH2 12.9090522305 2.2841731159 14.7425180494 SOLV 736 0.0000000000 3735 739 SWM4 OM 12.8324884524 2.5277224291 14.7394148598 SOLV 736 0.0000000000 3736 739 SWM4 H1 12.4361503284 2.8244812417 14.0706770605 SOLV 736 0.0000000000 3737 739 SWM4 H2 13.0555511537 2.8986529305 15.4500675568 SOLV 736 0.0000000000 3738 740 SWM4 OH2 15.2203806164 1.1734720248 15.6698675273 SOLV 737 0.0000000000 3739 740 SWM4 DOH2 15.2475264336 1.1959743197 15.7397647857 SOLV 737 0.0000000000 3740 740 SWM4 OM 15.1227934886 1.3823271902 15.6018825574 SOLV 737 0.0000000000 3741 740 SWM4 H1 14.3157512605 1.3384920663 15.4040778331 SOLV 737 0.0000000000 3742 740 SWM4 H2 15.6492400670 2.0266911740 15.6042072787 SOLV 737 0.0000000000 3743 741 SWM4 OH2 5.1297405978 1.4304820289 13.4296975462 SOLV 738 0.0000000000 3744 741 SWM4 DOH2 5.1150379355 1.4493528321 13.3377819133 SOLV 738 0.0000000000 3745 741 SWM4 OM 5.2910393516 1.2778797073 13.5216808359 SOLV 738 0.0000000000 3746 741 SWM4 H1 5.1113402297 1.0049912826 14.2869289901 SOLV 738 0.0000000000 3747 741 SWM4 H2 5.9345292722 1.1119823678 13.0209173118 SOLV 738 0.0000000000 3748 742 SWM4 OH2 7.2710506018 0.1403520271 12.0846875571 SOLV 739 0.0000000000 3749 742 SWM4 DOH2 7.2600727347 0.2155197313 12.0194814821 SOLV 739 0.0000000000 3750 742 SWM4 OM 7.3952024721 -0.0188601137 12.2150849485 SOLV 739 0.0000000000 3751 742 SWM4 H1 7.0521209779 -0.7759079465 12.2542859546 SOLV 739 0.0000000000 3752 742 SWM4 H2 8.0952687914 0.2803905366 12.5508267447 SOLV 739 0.0000000000 3753 743 SWM4 OH2 9.8083005295 0.6102820306 12.9334875975 SOLV 740 0.0000000000 3754 743 SWM4 DOH2 9.7881310280 0.5653271790 12.9336998908 SOLV 740 0.0000000000 3755 743 SWM4 OM 9.8651341199 0.4210977501 13.0703997056 SOLV 740 0.0000000000 3756 743 SWM4 H1 10.0208704963 -0.2778159708 12.6465760713 SOLV 740 0.0000000000 3757 743 SWM4 H2 9.8728103564 0.5760518030 13.8878851949 SOLV 740 0.0000000000 3758 744 SWM4 OH2 13.3166706201 -13.7256579430 12.0778175433 SOLV 741 0.0000000000 3759 744 SWM4 DOH2 13.3579276134 -13.6922949382 12.0728884977 SOLV 741 0.0000000000 3760 744 SWM4 OM 13.2940260318 -13.9540626688 12.0065138254 SOLV 741 0.0000000000 3761 744 SWM4 H1 12.6423514782 -14.3550975161 12.3333973406 SOLV 741 0.0000000000 3762 744 SWM4 H2 13.8805901083 -14.2097678737 11.4746080412 SOLV 741 0.0000000000 3763 745 SWM4 OH2 5.6434206158 -15.0916279196 9.8998075630 SOLV 742 0.0000000000 3764 745 SWM4 DOH2 5.6220184699 -15.0650625602 9.9615788695 SOLV 742 0.0000000000 3765 745 SWM4 OM 5.5928270673 -15.3031617278 9.7975358897 SOLV 742 0.0000000000 3766 745 SWM4 H1 4.8664010873 -15.3261384138 9.3923983689 SOLV 742 0.0000000000 3767 745 SWM4 H2 6.1737790734 -15.8884177711 9.9086068960 SOLV 742 0.0000000000 3768 746 SWM4 OH2 4.4797605718 -15.2938179047 5.7034175524 SOLV 743 0.0000000000 3769 746 SWM4 DOH2 4.4557834179 -15.3636816936 5.6956224650 SOLV 743 0.0000000000 3770 746 SWM4 OM 4.4398266501 -15.0580457022 5.6792859857 SOLV 743 0.0000000000 3771 746 SWM4 H1 4.9188296010 -14.6827682527 5.1117684250 SOLV 743 0.0000000000 3772 746 SWM4 H2 3.8460018035 -14.7554080025 6.1774184264 SOLV 743 0.0000000000 3773 747 SWM4 OH2 10.2226805987 -15.1649179447 9.7131175147 SOLV 744 0.0000000000 3774 747 SWM4 DOH2 10.1566017604 -15.2061547892 9.6986798785 SOLV 744 0.0000000000 3775 747 SWM4 OM 10.3741434098 -15.1293897432 9.8963181626 SOLV 744 0.0000000000 3776 747 SWM4 H1 11.0970198967 -14.7764885000 9.6835469611 SOLV 744 0.0000000000 3777 747 SWM4 H2 10.0867604064 -15.3801384493 10.6358364629 SOLV 744 0.0000000000 3778 748 SWM4 OH2 15.7795205905 -15.1349379767 11.3622875338 SOLV 745 0.0000000000 3779 748 SWM4 DOH2 15.7282522137 -15.0877539805 11.3709236558 SOLV 745 0.0000000000 3780 748 SWM4 OM 15.7387189985 -15.3016043002 11.1939925043 SOLV 745 0.0000000000 3781 748 SWM4 H1 15.8556807924 -15.0397775241 10.4128876304 SOLV 745 0.0000000000 3782 748 SWM4 H2 15.5044401151 -16.0426475923 11.4911974808 SOLV 745 0.0000000000 3783 749 SWM4 OH2 11.3666806010 -13.0845179459 6.6028775739 SOLV 746 0.0000000000 3784 749 SWM4 DOH2 11.2961019937 -13.1112228894 6.6392062508 SOLV 746 0.0000000000 3785 749 SWM4 OM 11.3922685913 -13.0461429275 6.8387552285 SOLV 746 0.0000000000 3786 749 SWM4 H1 11.5448095713 -13.7311981075 7.2857371281 SOLV 746 0.0000000000 3787 749 SWM4 H2 11.3133000305 -12.2507488307 7.0699872834 SOLV 746 0.0000000000 3788 750 SWM4 OH2 13.2450606302 1.8638920315 4.9985475648 SOLV 747 0.0000000000 3789 750 SWM4 DOH2 13.2450460663 1.8060443621 5.0406620002 SOLV 747 0.0000000000 3790 750 SWM4 OM 13.3720869256 1.8490296265 4.7950553453 SOLV 747 0.0000000000 3791 750 SWM4 H1 14.1110802721 2.2306319650 4.8203678830 SOLV 747 0.0000000000 3792 750 SWM4 H2 12.9983409710 1.4246925629 4.1846285535 SOLV 747 0.0000000000 3793 751 SWM4 OH2 -4.1343194441 12.9206020715 9.8585575749 SOLV 748 0.0000000000 3794 751 SWM4 DOH2 -4.2208144834 12.8769162300 9.7874744048 SOLV 748 0.0000000000 3795 751 SWM4 OM -4.2469532635 13.0577123746 9.6964464231 SOLV 748 0.0000000000 3796 751 SWM4 H1 -4.0452097995 13.8644227663 9.7262675449 SOLV 748 0.0000000000 3797 751 SWM4 H2 -4.7725592536 12.6452435956 9.2004984524 SOLV 748 0.0000000000 3798 752 SWM4 OH2 -12.8326893851 11.7898820248 14.8703674754 SOLV 749 0.0000000000 3799 752 SWM4 DOH2 -12.8650465481 11.7873354100 14.8131403689 SOLV 749 0.0000000000 3800 752 SWM4 OM -12.6800894650 11.7895109477 15.0560523570 SOLV 749 0.0000000000 3801 752 SWM4 H1 -12.7914806914 11.1642124588 15.5936083517 SOLV 749 0.0000000000 3802 752 SWM4 H2 -12.1299183305 12.4137426391 15.0524065163 SOLV 749 0.0000000000 3803 753 SWM4 OH2 -14.5887193714 12.0619919780 10.9239576126 SOLV 750 0.0000000000 3804 753 SWM4 DOH2 -14.5725716608 12.0447342060 10.8925953077 SOLV 750 0.0000000000 3805 753 SWM4 OM -14.3936320729 11.9224788617 10.9083807496 SOLV 750 0.0000000000 3806 753 SWM4 H1 -14.3753689733 11.2921528623 11.4512570611 SOLV 750 0.0000000000 3807 753 SWM4 H2 -13.8509586298 12.1516613741 10.3207162618 SOLV 750 0.0000000000 3808 754 SWM4 OH2 -6.8117494292 14.6078120820 13.6834775237 SOLV 751 0.0000000000 3809 754 SWM4 DOH2 -6.8463990050 14.6170815228 13.7368977829 SOLV 751 0.0000000000 3810 754 SWM4 OM -6.6014688126 14.4915144535 13.6882381958 SOLV 751 0.0000000000 3811 754 SWM4 H1 -6.5079593312 13.9219519927 13.0888872915 SOLV 751 0.0000000000 3812 754 SWM4 H2 -6.0903495562 14.7266817336 14.3012772475 SOLV 751 0.0000000000 3813 755 SWM4 OH2 1.8512306176 6.2093419976 14.5440978432 SOLV 752 0.0000000000 3814 755 SWM4 DOH2 1.7871634695 6.1774696315 14.5598352014 SOLV 752 0.0000000000 3815 755 SWM4 OM 1.9486040253 6.4290622448 14.5467678879 SOLV 752 0.0000000000 3816 755 SWM4 H1 1.9004490339 6.8194625359 15.2800081285 SOLV 752 0.0000000000 3817 755 SWM4 H2 2.2767407176 6.6704324621 13.8212073305 SOLV 752 0.0000000000 3818 756 SWM4 OH2 -10.5162194669 7.1036920200 11.2834375475 SOLV 753 0.0000000000 3819 756 SWM4 DOH2 -10.5656137284 7.0898308687 11.3093813038 SOLV 753 0.0000000000 3820 756 SWM4 OM -10.6012344521 7.1667274294 11.0676491623 SOLV 753 0.0000000000 3821 756 SWM4 H1 -10.4731095627 7.9635416847 10.8650680804 SOLV 753 0.0000000000 3822 756 SWM4 H2 -10.9738092265 6.5511633487 10.6497593841 SOLV 753 0.0000000000 3823 757 SWM4 OH2 -2.7939494137 7.2342520269 9.6842676543 SOLV 754 0.0000000000 3824 757 SWM4 DOH2 -2.8154082510 7.3488296284 9.6071362802 SOLV 754 0.0000000000 3825 757 SWM4 OM -2.5567592654 7.2730639315 9.6846571726 SOLV 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SWM4 OH2 -11.7060294178 6.0215320422 15.3575175612 SOLV 757 0.0000000000 3839 760 SWM4 DOH2 -11.7094950658 6.0585145085 15.3376180529 SOLV 757 0.0000000000 3840 760 SWM4 OM -11.8879147680 6.1767254099 15.3330553596 SOLV 757 0.0000000000 3841 760 SWM4 H1 -11.9248593088 6.5515901618 14.5911181608 SOLV 757 0.0000000000 3842 760 SWM4 H2 -12.3739385667 6.2480824770 16.0046573251 SOLV 757 0.0000000000 3843 761 SWM4 OH2 -4.3370494021 15.5216419985 8.9014275403 SOLV 758 0.0000000000 3844 761 SWM4 DOH2 -4.3787482657 15.5020863805 8.9477026100 SOLV 758 0.0000000000 3845 761 SWM4 OM -4.4641604231 15.6399718998 8.7352754710 SOLV 758 0.0000000000 3846 761 SWM4 H1 -4.6325397723 15.1988707623 8.0501177566 SOLV 758 0.0000000000 3847 761 SWM4 H2 -4.6612702158 16.4213129182 8.9426871982 SOLV 758 0.0000000000 3848 762 SWM4 OH2 -9.1368893945 13.6971020234 15.6448875497 SOLV 759 0.0000000000 3849 762 SWM4 DOH2 -9.1899378150 13.6478748658 15.5824121879 SOLV 759 0.0000000000 3850 762 SWM4 OM -9.1422510090 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SOLV 761 0.0000000000 3863 765 SWM4 OH2 -14.6083694847 15.3321919704 7.2139675717 SOLV 762 0.0000000000 3864 765 SWM4 DOH2 -14.6126194381 15.2783998955 7.1766559023 SOLV 762 0.0000000000 3865 765 SWM4 OM -14.6547950988 15.5510457337 7.1261414381 SOLV 762 0.0000000000 3866 765 SWM4 H1 -14.8802792200 15.5612913429 6.3252579990 SOLV 762 0.0000000000 3867 765 SWM4 H2 -14.5627997479 16.1700725513 7.6744974667 SOLV 762 0.0000000000 3868 766 SWM4 OH2 -0.6826994134 5.2403120391 15.3442075553 SOLV 763 0.0000000000 3869 766 SWM4 DOH2 -0.7237214484 5.3011430669 15.3718890559 SOLV 763 0.0000000000 3870 766 SWM4 OM -0.6935051081 5.4506806225 15.2284752774 SOLV 763 0.0000000000 3871 766 SWM4 H1 -1.4187795755 5.8510227188 15.3063385481 SOLV 763 0.0000000000 3872 766 SWM4 H2 0.0006995087 5.6552112979 14.8178470872 SOLV 763 0.0000000000 3873 767 SWM4 OH2 -5.4130694017 12.1646020988 7.3105875660 SOLV 764 0.0000000000 3874 767 SWM4 DOH2 -5.4686087570 12.1738068950 7.4143533881 SOLV 764 0.0000000000 3875 767 SWM4 OM -5.4172723538 12.2856573223 7.1029975811 SOLV 764 0.0000000000 3876 767 SWM4 H1 -6.1245193553 12.6995692567 6.9586393067 SOLV 764 0.0000000000 3877 767 SWM4 H2 -4.7221100066 12.2198125387 6.6504781627 SOLV 764 0.0000000000 3878 768 SWM4 OH2 -5.3591494171 10.6220320423 4.3490875704 SOLV 765 0.0000000000 3879 768 SWM4 DOH2 -5.3305603486 10.6447152455 4.3071073363 SOLV 765 0.0000000000 3880 768 SWM4 OM -5.1533628010 10.4978682377 4.3481296120 SOLV 765 0.0000000000 3881 768 SWM4 H1 -4.6581602550 10.6447220945 5.0004877149 SOLV 765 0.0000000000 3882 768 SWM4 H2 -5.0568598326 9.9940017145 3.6930170710 SOLV 765 0.0000000000 3883 769 SWM4 OH2 1.9563205945 11.5424520223 15.6040275796 SOLV 766 0.0000000000 3884 769 SWM4 DOH2 1.9397527584 11.5058816541 15.5805856146 SOLV 766 0.0000000000 3885 769 SWM4 OM 1.9178496692 11.7280066803 15.4561926760 SOLV 766 0.0000000000 3886 769 SWM4 H1 1.3037303412 12.2370116864 15.6931180139 SOLV 766 0.0000000000 3887 769 SWM4 H2 2.4213505771 11.7525409757 14.7941862392 SOLV 766 0.0000000000 3888 770 SWM4 OH2 -2.0072994163 12.3739319640 8.2621775925 SOLV 767 0.0000000000 3889 770 SWM4 DOH2 -1.9789681954 12.5010934402 8.1354790996 SOLV 767 0.0000000000 3890 770 SWM4 OM -2.0656917022 12.2743775118 8.4729970731 SOLV 767 0.0000000000 3891 770 SWM4 H1 -2.7391986887 12.6023027367 8.8352355990 SOLV 767 0.0000000000 3892 770 SWM4 H2 -1.5600798071 11.6602036835 8.7169266953 SOLV 767 0.0000000000 3893 771 SWM4 OH2 -10.3619293759 13.0045520336 10.1446775912 SOLV 768 0.0000000000 3894 771 SWM4 DOH2 -10.3719751001 13.0509611675 10.1951644365 SOLV 768 0.0000000000 3895 771 SWM4 OM -10.3090241923 12.7909756255 10.0479726235 SOLV 768 0.0000000000 3896 771 SWM4 H1 -10.6924079275 12.6338934728 9.3263789348 SOLV 768 0.0000000000 3897 771 SWM4 H2 -9.7735195711 12.3339538458 10.4915071706 SOLV 768 0.0000000000 3898 772 SWM4 OH2 -9.9953794021 11.7731120424 13.7781775886 SOLV 769 0.0000000000 3899 772 SWM4 DOH2 -10.0128911505 11.7195139286 13.8180749216 SOLV 769 0.0000000000 3900 772 SWM4 OM -9.8140312032 11.9287760749 13.7527374732 SOLV 769 0.0000000000 3901 772 SWM4 H1 -9.4301290173 11.8945320286 13.0152977753 SOLV 769 0.0000000000 3902 772 SWM4 H2 -9.6764907459 12.4106114664 14.4170277982 SOLV 769 0.0000000000 3903 773 SWM4 OH2 -3.1363494173 11.5362219853 5.9472975866 SOLV 770 0.0000000000 3904 773 SWM4 DOH2 -3.2300648703 11.5429555214 5.9598070731 SOLV 770 0.0000000000 3905 773 SWM4 OM -2.9325602104 11.6635498580 5.9521234179 SOLV 770 0.0000000000 3906 773 SWM4 H1 -2.5568006915 11.6862522443 6.6941861666 SOLV 770 0.0000000000 3907 773 SWM4 H2 -2.7223497466 12.0069626152 5.2239365031 SOLV 770 0.0000000000 3908 774 SWM4 OH2 0.5624905875 3.2862620269 5.7602675605 SOLV 771 0.0000000000 3909 774 SWM4 DOH2 0.6521766102 3.2756597318 5.7962969386 SOLV 771 0.0000000000 3910 774 SWM4 OM 0.4295579166 3.4852971183 5.7383674161 SOLV 771 0.0000000000 3911 774 SWM4 H1 -0.3374392170 3.4251620382 6.0553271512 SOLV 771 0.0000000000 3912 774 SWM4 H2 0.8143311510 4.1177218203 5.3584376955 SOLV 771 0.0000000000 3913 775 SWM4 OH2 -11.3716594857 12.0739820422 7.7339575716 SOLV 772 0.0000000000 3914 775 SWM4 DOH2 -11.4003165003 12.0102590456 7.7783708873 SOLV 772 0.0000000000 3915 775 SWM4 OM -11.5698710828 12.0962961437 7.5998686251 SOLV 772 0.0000000000 3916 775 SWM4 H1 -11.6635288079 12.8421505507 7.2430880362 SOLV 772 0.0000000000 3917 775 SWM4 H2 -12.0461403117 11.4146023450 7.5710977367 SOLV 772 0.0000000000 3918 776 SWM4 OH2 -10.4107993908 4.2304920181 13.5876375864 SOLV 773 0.0000000000 3919 776 SWM4 DOH2 -10.3984981184 4.2116223964 13.6350485213 SOLV 773 0.0000000000 3920 776 SWM4 OM -10.5921300982 4.3881878415 13.5917497497 SOLV 773 0.0000000000 3921 776 SWM4 H1 -11.2724285652 4.1433128364 13.1799265538 SOLV 773 0.0000000000 3922 776 SWM4 H2 -10.4332304391 5.0865020289 14.0153969909 SOLV 773 0.0000000000 3923 777 SWM4 OH2 -1.6590394110 12.5690520329 3.5770875557 SOLV 774 0.0000000000 3924 777 SWM4 DOH2 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15.3916667556 SOLV 776 0.0000000000 3937 779 SWM4 H2 -10.2825893964 10.1224118024 14.4449586793 SOLV 776 0.0000000000 3938 780 SWM4 OH2 -10.3228793604 9.4169520822 9.5946575755 SOLV 777 0.0000000000 3939 780 SWM4 DOH2 -10.3129545320 9.3793839966 9.6587284917 SOLV 777 0.0000000000 3940 780 SWM4 OM -10.4135505439 9.2698227739 9.4276322203 SOLV 777 0.0000000000 3941 780 SWM4 H1 -11.2155876987 9.0765626200 9.5360378594 SOLV 777 0.0000000000 3942 780 SWM4 H2 -9.8722195840 9.0400426380 8.8389789158 SOLV 777 0.0000000000 3943 781 SWM4 OH2 -4.7873293916 9.8329820329 8.4117375685 SOLV 778 0.0000000000 3944 781 SWM4 DOH2 -4.8599714924 9.9192508084 8.4496452982 SOLV 778 0.0000000000 3945 781 SWM4 OM -4.7234064376 9.9714052366 8.2259458856 SOLV 778 0.0000000000 3946 781 SWM4 H1 -5.1962985959 10.6478407760 8.1202175387 SOLV 778 0.0000000000 3947 781 SWM4 H2 -4.0667093854 9.6929928244 7.7974473696 SOLV 778 0.0000000000 3948 782 SWM4 OH2 -9.2039993988 6.8905220525 3.3484575578 SOLV 779 0.0000000000 3949 782 SWM4 DOH2 -9.0958631364 6.9598734840 3.3809836903 SOLV 779 0.0000000000 3950 782 SWM4 OM -9.4396882496 6.8754749213 3.3930675031 SOLV 779 0.0000000000 3951 782 SWM4 H1 -9.6349281867 6.4455323033 4.0781960170 SOLV 779 0.0000000000 3952 782 SWM4 H2 -9.9221284285 7.2621525915 2.8362062441 SOLV 779 0.0000000000 3953 783 SWM4 OH2 -15.9616594782 6.6324720055 10.4003275821 SOLV 780 0.0000000000 3954 783 SWM4 DOH2 -15.9621466084 6.7255401960 10.3458632871 SOLV 780 0.0000000000 3955 783 SWM4 OM -15.7400926241 6.5393657589 10.3980671656 SOLV 780 0.0000000000 3956 783 SWM4 H1 -15.3308893137 6.6036831308 11.1197173341 SOLV 780 0.0000000000 3957 783 SWM4 H2 -15.5122299738 6.2073419169 9.6699178606 SOLV 780 0.0000000000 3958 784 SWM4 OH2 -14.6874494056 7.3786720267 5.8243675993 SOLV 781 0.0000000000 3959 784 SWM4 DOH2 -14.6747229647 7.3826923127 5.8668119451 SOLV 781 0.0000000000 3960 784 SWM4 OM -14.7373314577 7.6086640946 5.7755708489 SOLV 781 0.0000000000 3961 784 SWM4 H1 -14.2132803487 7.9696629421 5.2394583812 SOLV 781 0.0000000000 3962 784 SWM4 H2 -15.4048083540 7.9089614496 6.1713787180 SOLV 781 0.0000000000 3963 785 SWM4 OH2 -4.5186394124 10.9171519713 15.8969475898 SOLV 782 0.0000000000 3964 785 SWM4 DOH2 -4.4579478809 10.9486124817 15.8454319885 SOLV 782 0.0000000000 3965 785 SWM4 OM -4.5425536513 10.6780277387 15.9005962977 SOLV 782 0.0000000000 3966 785 SWM4 H1 -4.1951590188 10.2861227952 15.2539963974 SOLV 782 0.0000000000 3967 785 SWM4 H2 -4.9587094757 10.3823722417 16.5576874171 SOLV 782 0.0000000000 3968 786 SWM4 OH2 -7.7413493941 6.8447020158 10.6810675348 SOLV 783 0.0000000000 3969 786 SWM4 DOH2 -7.7747892543 6.8842712956 10.6998063841 SOLV 783 0.0000000000 3970 786 SWM4 OM -7.8245435072 6.8439291612 10.9065533808 SOLV 783 0.0000000000 3971 786 SWM4 H1 -8.6522389719 6.9013828139 10.9696678222 SOLV 783 0.0000000000 3972 786 SWM4 H2 -7.2360596822 6.7842536357 11.4917886849 SOLV 783 0.0000000000 3973 787 SWM4 OH2 -12.9130093862 8.4733320890 9.5078275164 SOLV 784 0.0000000000 3974 787 SWM4 DOH2 -12.8619216761 8.4821771511 9.5900381706 SOLV 784 0.0000000000 3975 787 SWM4 OM -13.0345825138 8.3211068285 9.3670682956 SOLV 784 0.0000000000 3976 787 SWM4 H1 -13.8022091934 8.5728814888 9.1677882098 SOLV 784 0.0000000000 3977 787 SWM4 H2 -12.6165193000 7.6316339963 9.1616179856 SOLV 784 0.0000000000 3978 788 SWM4 OH2 -9.2598293446 8.4735920601 7.1642875816 SOLV 785 0.0000000000 3979 788 SWM4 DOH2 -9.2485975602 8.4532825747 7.2947099481 SOLV 785 0.0000000000 3980 788 SWM4 OM -9.1128487829 8.6373613058 7.0676338004 SOLV 785 0.0000000000 3981 788 SWM4 H1 -8.3282800903 8.6025916594 7.3425975952 SOLV 785 0.0000000000 3982 788 SWM4 H2 -9.4747983979 9.1430228851 6.5147582208 SOLV 785 0.0000000000 3983 789 SWM4 OH2 -3.3361593992 6.0793320529 13.9452475985 SOLV 786 0.0000000000 3984 789 SWM4 DOH2 -3.2278360894 6.0899564715 14.0126436365 SOLV 786 0.0000000000 3985 789 SWM4 OM -3.5745749946 6.0744626834 13.9152476877 SOLV 786 0.0000000000 3986 789 SWM4 H1 -4.0129983089 6.2106434749 14.6092187384 SOLV 786 0.0000000000 3987 789 SWM4 H2 -3.8216694794 5.9242813067 13.1350183486 SOLV 786 0.0000000000 3988 790 SWM4 OH2 -10.5858093639 9.6678120041 4.7308975630 SOLV 787 0.0000000000 3989 790 SWM4 DOH2 -10.6492829122 9.6099250759 4.7295377521 SOLV 787 0.0000000000 3990 790 SWM4 OM -10.5261202446 9.6298345908 4.5012008355 SOLV 787 0.0000000000 3991 790 SWM4 H1 -11.1282990449 9.2881919125 4.0396591447 SOLV 787 0.0000000000 3992 790 SWM4 H2 -9.7523200050 9.8622826581 4.3023075197 SOLV 787 0.0000000000 3993 791 SWM4 OH2 -11.4194094188 5.7686120632 8.9865074943 SOLV 788 0.0000000000 3994 791 SWM4 DOH2 -11.4709174057 5.8934060271 9.0566139148 SOLV 788 0.0000000000 3995 791 SWM4 OM -11.3241632626 5.5838606347 8.8658395447 SOLV 788 0.0000000000 3996 791 SWM4 H1 -11.7364597080 4.8661424895 8.9510466926 SOLV 788 0.0000000000 3997 791 SWM4 H2 -10.6379997967 5.7703518347 8.4336676303 SOLV 788 0.0000000000 3998 792 SWM4 OH2 -7.7947894185 8.0206120146 14.9820676217 SOLV 789 0.0000000000 3999 792 SWM4 DOH2 -7.7427974682 8.1210212202 14.9866117353 SOLV 789 0.0000000000 4000 792 SWM4 OM -7.8586640374 8.1703044341 15.1589230434 SOLV 789 0.0000000000 4001 792 SWM4 H1 -8.6302593580 8.4745625418 15.0923073016 SOLV 789 0.0000000000 4002 792 SWM4 H2 -7.2707297085 8.2964620597 15.7340577183 SOLV 789 0.0000000000 4003 793 SWM4 OH2 -7.2505294085 14.2333820080 6.6667075596 SOLV 790 0.0000000000 4004 793 SWM4 DOH2 -7.2646508347 14.1881865592 6.6180651747 SOLV 790 0.0000000000 4005 793 SWM4 OM -7.4308599527 14.1393031950 6.7947534384 SOLV 790 0.0000000000 4006 793 SWM4 H1 -7.9954277114 13.7259126724 6.3444998636 SOLV 790 0.0000000000 4007 793 SWM4 H2 -7.3848101809 14.2821816054 7.6131875186 SOLV 790 0.0000000000 4008 794 SWM4 OH2 -0.1006394112 13.3662020617 15.4534675672 SOLV 791 0.0000000000 4009 794 SWM4 DOH2 -0.0686412896 13.3918429998 15.4119466647 SOLV 791 0.0000000000 4010 794 SWM4 OM -0.1392892531 13.4830900492 15.2470479605 SOLV 791 0.0000000000 4011 794 SWM4 H1 0.5412379574 13.8228325729 14.9096882111 SOLV 791 0.0000000000 4012 794 SWM4 H2 -0.9309490871 13.4794431068 14.9908772174 SOLV 791 0.0000000000 4013 795 SWM4 OH2 -3.3528494238 7.0473720519 4.8659675401 SOLV 792 0.0000000000 4014 795 SWM4 DOH2 -3.3084723957 6.9668311003 4.8340115114 SOLV 792 0.0000000000 4015 795 SWM4 OM -3.4844036709 7.2459733004 4.8978527794 SOLV 792 0.0000000000 4016 795 SWM4 H1 -4.2914299984 7.1589311614 4.7148501897 SOLV 792 0.0000000000 4017 795 SWM4 H2 -3.0556409429 7.9040613297 5.1725363561 SOLV 792 0.0000000000 4018 796 SWM4 OH2 -2.6344994105 8.9146419678 6.5267075739 SOLV 793 0.0000000000 4019 796 SWM4 DOH2 -2.6689701346 8.9277375818 6.5241459683 SOLV 793 0.0000000000 4020 796 SWM4 OM -2.4400010099 9.0486022114 6.4820897091 SOLV 793 0.0000000000 4021 796 SWM4 H1 -1.7426011108 8.7771425699 6.8458257443 SOLV 793 0.0000000000 4022 796 SWM4 H2 -2.5781395019 9.7052513263 5.9900593121 SOLV 793 0.0000000000 4023 797 SWM4 OH2 -12.1256993763 13.5283820191 12.4364975524 SOLV 794 0.0000000000 4024 797 SWM4 DOH2 -12.1122201322 13.5200738573 12.4646878623 SOLV 794 0.0000000000 4025 797 SWM4 OM -11.9570178393 13.3589477556 12.4119169259 SOLV 794 0.0000000000 4026 797 SWM4 H1 -11.3809792575 13.5259515348 11.8351487142 SOLV 794 0.0000000000 4027 797 SWM4 H2 -12.0480395626 12.7047631019 12.9180076698 SOLV 794 0.0000000000 4028 798 SWM4 OH2 -5.1251194102 15.6918119977 5.6921675639 SOLV 795 0.0000000000 4029 798 SWM4 DOH2 -5.0982522285 15.6323256084 5.6248841926 SOLV 795 0.0000000000 4030 798 SWM4 OM -5.3298568091 15.7343696511 5.8106459537 SOLV 795 0.0000000000 4031 798 SWM4 H1 -5.4202786198 16.5186035147 6.0736491643 SOLV 795 0.0000000000 4032 798 SWM4 H2 -5.8281193093 15.0725025813 5.8883053244 SOLV 795 0.0000000000 4033 799 SWM4 OH2 2.2503705960 9.1240520078 6.2213775615 SOLV 796 0.0000000000 4034 799 SWM4 DOH2 2.3034840125 9.1736590657 6.3364124954 SOLV 796 0.0000000000 4035 799 SWM4 OM 2.1572454662 9.2295474362 6.0265337293 SOLV 796 0.0000000000 4036 799 SWM4 H1 1.6959996683 8.7278519461 5.5491281320 SOLV 796 0.0000000000 4037 799 SWM4 H2 2.3507307190 10.0345710192 5.9437100845 SOLV 796 0.0000000000 4038 800 SWM4 OH2 -2.2940694265 12.7180420401 13.7077775692 SOLV 797 0.0000000000 4039 800 SWM4 DOH2 -2.2488754917 12.7461735606 13.7537303653 SOLV 797 0.0000000000 4040 800 SWM4 OM -2.3919493694 12.5111180454 13.6345132182 SOLV 797 0.0000000000 4041 800 SWM4 H1 -3.2223784997 12.4862324977 13.6807074538 SOLV 797 0.0000000000 4042 800 SWM4 H2 -1.8429598763 11.9410242088 13.3776580899 SOLV 797 0.0000000000 4043 801 SWM4 OH2 -8.3235294191 14.7091920432 9.4170775759 SOLV 798 0.0000000000 4044 801 SWM4 DOH2 -8.2591631786 14.6670115615 9.3337323747 SOLV 798 0.0000000000 4045 801 SWM4 OM -8.5248736692 14.8048904720 9.5068993824 SOLV 798 0.0000000000 4046 801 SWM4 H1 -8.5645289089 15.6346319491 9.4586074496 SOLV 798 0.0000000000 4047 801 SWM4 H2 -9.0641685642 14.2503229564 9.8134672448 SOLV 798 0.0000000000 4048 802 SWM4 OH2 -4.2647894262 14.9576220412 15.4327475358 SOLV 799 0.0000000000 4049 802 SWM4 DOH2 -4.2290067085 14.9598437210 15.3736794667 SOLV 799 0.0000000000 4050 802 SWM4 OM -4.2330556874 14.7593460024 15.5648281947 SOLV 799 0.0000000000 4051 802 SWM4 H1 -4.6906592117 14.7297917522 16.2591468413 SOLV 799 0.0000000000 4052 802 SWM4 H2 -3.6842089831 14.2188024923 15.2502772123 SOLV 799 0.0000000000 4053 803 SWM4 OH2 -2.0618993925 15.8866720600 4.5066475441 SOLV 800 0.0000000000 4054 803 SWM4 DOH2 -2.0259109505 15.8136831602 4.4358503225 SOLV 800 0.0000000000 4055 803 SWM4 OM -2.1840111882 15.7895431469 4.6894600492 SOLV 800 0.0000000000 4056 803 SWM4 H1 -1.7085896333 15.5066535837 5.3109960256 SOLV 800 0.0000000000 4057 803 SWM4 H2 -3.0105497480 15.7931511919 4.5935780279 SOLV 800 0.0000000000 4058 804 SWM4 OH2 -1.1959694041 14.5588720294 6.7334375588 SOLV 801 0.0000000000 4059 804 SWM4 DOH2 -1.1840784769 14.6392884797 6.7668854397 SOLV 801 0.0000000000 4060 804 SWM4 OM -1.0626310055 14.4339822966 6.8896076731 SOLV 801 0.0000000000 4061 804 SWM4 H1 -1.4732104365 13.8308016309 7.2895465972 SOLV 801 0.0000000000 4062 804 SWM4 H2 -0.2686699506 14.6780733629 6.9386973649 SOLV 801 0.0000000000 4063 805 SWM4 OH2 -12.5809493568 13.8209920515 5.9204475475 SOLV 802 0.0000000000 4064 805 SWM4 DOH2 -12.5747437282 13.7314875998 6.0055540109 SOLV 802 0.0000000000 4065 805 SWM4 OM -12.6144404089 14.0497386460 5.9861666999 SOLV 802 0.0000000000 4066 805 SWM4 H1 -13.2670172885 14.1732394597 6.4874174564 SOLV 802 0.0000000000 4067 805 SWM4 H2 -12.0581593754 14.5839517450 5.6738779080 SOLV 802 0.0000000000 4068 806 SWM4 OH2 -3.9649494021 6.1355420624 7.2965775630 SOLV 803 0.0000000000 4069 806 SWM4 DOH2 -3.9795904734 6.1368392552 7.3553204672 SOLV 803 0.0000000000 4070 806 SWM4 OM -3.8053247241 6.3131284181 7.2692154615 SOLV 803 0.0000000000 4071 806 SWM4 H1 -3.7451193601 6.6070813297 6.4931188762 SOLV 803 0.0000000000 4072 806 SWM4 H2 -3.4065490688 6.5298033546 7.9666356296 SOLV 803 0.0000000000 4073 807 SWM4 OH2 -6.7649593961 7.8634220117 8.1314175607 SOLV 804 0.0000000000 4074 807 SWM4 DOH2 -6.8516843714 8.0006687080 8.0661016596 SOLV 804 0.0000000000 4075 807 SWM4 OM -6.6485466713 7.9371167635 8.3283511485 SOLV 804 0.0000000000 4076 807 SWM4 H1 -5.9527015320 8.3677426342 8.1775880135 SOLV 804 0.0000000000 4077 807 SWM4 H2 -7.0096593828 7.7183925584 9.0453761654 SOLV 804 0.0000000000 4078 808 SWM4 OH2 -5.8812894055 4.9447220137 9.0695275278 SOLV 805 0.0000000000 4079 808 SWM4 DOH2 -6.0603110974 4.8208273607 9.0030498329 SOLV 805 0.0000000000 4080 808 SWM4 OM -5.8172857013 5.1739635739 9.1029570471 SOLV 805 0.0000000000 4081 808 SWM4 H1 -6.2279405792 5.5617826237 9.7139564421 SOLV 805 0.0000000000 4082 808 SWM4 H2 -5.2225984427 5.4452916994 8.5880785660 SOLV 805 0.0000000000 4083 809 SWM4 OH2 -10.2235893636 6.0076620572 5.7567775839 SOLV 806 0.0000000000 4084 809 SWM4 DOH2 -10.3865479396 6.0362797803 5.8006298492 SOLV 806 0.0000000000 4085 809 SWM4 OM -10.0581622393 6.1354442419 5.8753995659 SOLV 806 0.0000000000 4086 809 SWM4 H1 -10.3071108168 6.8959695369 6.1034168716 SOLV 806 0.0000000000 4087 809 SWM4 H2 -9.3335595544 5.7423318819 5.9884569774 SOLV 806 0.0000000000 4088 810 SWM4 OH2 -1.4226394119 10.5068220833 12.2467776074 SOLV 807 0.0000000000 4089 810 SWM4 DOH2 -1.4614647914 10.5447908220 12.2511021898 SOLV 807 0.0000000000 4090 810 SWM4 OM -1.4949326691 10.2800451492 12.2801190503 SOLV 807 0.0000000000 4091 810 SWM4 H1 -2.2202013014 10.0918419158 11.9182798275 SOLV 807 0.0000000000 4092 810 SWM4 H2 -0.9775310237 9.8161923616 12.7378261771 SOLV 807 0.0000000000 4093 811 SWM4 OH2 -13.6491394029 9.0991820358 3.9331675695 SOLV 808 0.0000000000 4094 811 SWM4 DOH2 -13.6669178250 9.0685517763 3.9600896275 SOLV 808 0.0000000000 4095 811 SWM4 OM -13.8403909982 9.2435407441 3.9144840558 SOLV 808 0.0000000000 4096 811 SWM4 H1 -13.6938801913 10.0384920289 4.1118679361 SOLV 808 0.0000000000 4097 811 SWM4 H2 -14.5368187400 8.8636727754 3.6633787232 SOLV 808 0.0000000000 4098 812 SWM4 OH2 -12.8409394301 3.8808420267 12.6062675569 SOLV 809 0.0000000000 4099 812 SWM4 DOH2 -12.7711566511 3.9610032410 12.6310035575 SOLV 809 0.0000000000 4100 812 SWM4 OM -12.9787105897 3.7306573457 12.4788731711 SOLV 809 0.0000000000 4101 812 SWM4 H1 -13.0699583123 3.9400926250 11.6787685482 SOLV 809 0.0000000000 4102 812 SWM4 H2 -13.2835992010 3.0893930577 12.9126782012 SOLV 809 0.0000000000 4103 813 SWM4 OH2 -10.3739193816 14.5879020659 3.1835375686 SOLV 810 0.0000000000 4104 813 SWM4 DOH2 -10.3618889368 14.5795820018 3.1223171406 SOLV 810 0.0000000000 4105 813 SWM4 OM -10.2267848243 14.4006818998 3.1508920449 SOLV 810 0.0000000000 4106 813 SWM4 H1 -10.3095089272 13.7938620530 3.7141786101 SOLV 810 0.0000000000 4107 813 SWM4 H2 -9.7209996847 14.4691818348 2.4937393442 SOLV 810 0.0000000000 4108 814 SWM4 OH2 -5.0215793582 15.6350720161 2.9193375591 SOLV 811 0.0000000000 4109 814 SWM4 DOH2 -4.9986473827 15.6555800759 2.9822139245 SOLV 811 0.0000000000 4110 814 SWM4 OM -5.1190152347 15.4822266258 3.0771673373 SOLV 811 0.0000000000 4111 814 SWM4 H1 -5.2901700786 15.8152824109 3.8202274625 SOLV 811 0.0000000000 4112 814 SWM4 H2 -5.2280198879 14.7096904967 2.7879192471 SOLV 811 0.0000000000 4113 815 SWM4 OH2 -9.2245394169 12.5605220942 5.4893375562 SOLV 812 0.0000000000 4114 815 SWM4 DOH2 -9.2557666949 12.5259224659 5.5037661844 SOLV 812 0.0000000000 4115 815 SWM4 OM -9.2665733168 12.3241026392 5.4995729277 SOLV 812 0.0000000000 4116 815 SWM4 H1 -9.6843395114 12.0763527015 6.1751885949 SOLV 812 0.0000000000 4117 815 SWM4 H2 -8.9696698408 11.8920623824 4.8533878418 SOLV 812 0.0000000000 4118 816 SWM4 OH2 -8.1534994117 10.8037020036 3.7516575694 SOLV 813 0.0000000000 4119 816 SWM4 DOH2 -8.2993852263 10.8440354658 3.7417277524 SOLV 813 0.0000000000 4120 816 SWM4 OM -7.9956527007 10.7940597279 3.5706682596 SOLV 813 0.0000000000 4121 816 SWM4 H1 -8.3339976029 10.6488215267 2.8244889640 SOLV 813 0.0000000000 4122 816 SWM4 H2 -7.2034484226 10.9115733218 3.7964466401 SOLV 813 0.0000000000 4123 817 SWM4 OH2 1.2363305863 13.1581219984 3.1974675498 SOLV 814 0.0000000000 4124 817 SWM4 DOH2 1.1294779905 13.1161423470 3.3127231701 SOLV 814 0.0000000000 4125 817 SWM4 OM 1.1883109994 13.2621152545 2.9861734291 SOLV 814 0.0000000000 4126 817 SWM4 H1 0.9628085083 12.7336726967 2.3842978455 SOLV 814 0.0000000000 4127 817 SWM4 H2 1.2757408465 14.0895731434 2.9805081401 SOLV 814 0.0000000000 4128 818 SWM4 OH2 1.6946105875 14.0269320395 7.1725075540 SOLV 815 0.0000000000 4129 818 SWM4 DOH2 1.7328349837 14.0679653240 7.1626611740 SOLV 815 0.0000000000 4130 818 SWM4 OM 1.8701162474 13.9615213019 7.3231225983 SOLV 815 0.0000000000 4131 818 SWM4 H1 2.5447505888 14.4480218290 7.2996678790 SOLV 815 0.0000000000 4132 818 SWM4 H2 1.7001207073 13.2869427223 7.7796469642 SOLV 815 0.0000000000 4133 819 SWM4 OH2 2.0891706054 12.0806720204 8.9960775848 SOLV 816 0.0000000000 4134 819 SWM4 DOH2 2.1199094767 12.0922126552 8.9592308973 SOLV 816 0.0000000000 4135 819 SWM4 OM 2.0593858865 12.0244156902 9.2278398413 SOLV 816 0.0000000000 4136 819 SWM4 H1 1.3626314037 11.6009340852 9.3938370507 SOLV 816 0.0000000000 4137 819 SWM4 H2 2.6704995470 12.2861420762 9.7282354550 SOLV 816 0.0000000000 4138 820 SWM4 OH2 1.8482905901 14.8654219949 13.9438375868 SOLV 817 0.0000000000 4139 820 SWM4 DOH2 1.7669457226 14.8725079916 13.9550863212 SOLV 817 0.0000000000 4140 820 SWM4 OM 2.0422160563 14.9813366328 13.8618472141 SOLV 817 0.0000000000 4141 820 SWM4 H1 2.6817084417 14.4874234845 13.6631994087 SOLV 817 0.0000000000 4142 820 SWM4 H2 1.9603202838 15.8085408025 13.8247472673 SOLV 817 0.0000000000 4143 821 SWM4 OH2 2.3574805985 11.9815220114 5.3872075534 SOLV 818 0.0000000000 4144 821 SWM4 DOH2 2.3417859040 11.9858565194 5.4949615345 SOLV 818 0.0000000000 4145 821 SWM4 OM 2.2436477123 12.1930348345 5.3788346842 SOLV 818 0.0000000000 4146 821 SWM4 H1 1.8355903298 12.3379321567 4.6682987867 SOLV 818 0.0000000000 4147 821 SWM4 H2 2.3244011061 12.6563007826 6.0652958774 SOLV 818 0.0000000000 4148 822 SWM4 OH2 -0.1241494106 10.6013220376 9.5589475108 SOLV 819 0.0000000000 4149 822 SWM4 DOH2 -0.0813179984 10.7447940121 9.6013578281 SOLV 819 0.0000000000 4150 822 SWM4 OM -0.2274585017 10.4651269519 9.7278968151 SOLV 819 0.0000000000 4151 822 SWM4 H1 -0.2742679692 9.6561811381 9.5387271834 SOLV 819 0.0000000000 4152 822 SWM4 H2 -0.4776993481 10.8824633219 10.4028552057 SOLV 819 0.0000000000 4153 823 SWM4 OH2 -15.0889094054 12.6795420312 13.5693275490 SOLV 820 0.0000000000 4154 823 SWM4 DOH2 -15.0757105381 12.6283540649 13.5339327522 SOLV 820 0.0000000000 4155 823 SWM4 OM -14.8769049859 12.6372612945 13.4642935902 SOLV 820 0.0000000000 4156 823 SWM4 H1 -14.9046197589 12.5977121192 12.6336194036 SOLV 820 0.0000000000 4157 823 SWM4 H2 -14.2396199240 12.5552418759 13.9929666323 SOLV 820 0.0000000000 4158 824 SWM4 OH2 -0.4136694118 8.1839020713 8.0214575957 SOLV 821 0.0000000000 4159 824 SWM4 DOH2 -0.4246504115 8.1667498244 7.9919906106 SOLV 821 0.0000000000 4160 824 SWM4 OM -0.2005781695 8.0869211437 7.9671203347 SOLV 821 0.0000000000 4161 824 SWM4 H1 -0.1339602966 7.2769440058 8.1456280741 SOLV 821 0.0000000000 4162 824 SWM4 H2 0.3454994060 8.6180522676 7.6323786357 SOLV 821 0.0000000000 4163 825 SWM4 OH2 0.1981605885 8.7656420166 13.4573475692 SOLV 822 0.0000000000 4164 825 SWM4 DOH2 0.1681814060 8.8098157204 13.5229942245 SOLV 822 0.0000000000 4165 825 SWM4 OM 0.3412372947 8.8298839384 13.6394676041 SOLV 822 0.0000000000 4166 825 SWM4 H1 1.1309582307 8.9776322328 13.4229463106 SOLV 822 0.0000000000 4167 825 SWM4 H2 -0.0370897677 8.8668532980 14.3796456491 SOLV 822 0.0000000000 4168 826 SWM4 OH2 0.1998105892 5.4468319810 8.0696576218 SOLV 823 0.0000000000 4169 826 SWM4 DOH2 0.2737296457 5.3824764732 8.0786390997 SOLV 823 0.0000000000 4170 826 SWM4 OM 0.1142347246 5.2348641886 8.1439006447 SOLV 823 0.0000000000 4171 826 SWM4 H1 0.3823102819 4.9979806053 8.8951554227 SOLV 823 0.0000000000 4172 826 SWM4 H2 -0.3998989544 4.8622714126 7.6061187690 SOLV 823 0.0000000000 4173 827 SWM4 OH2 -14.2701793174 6.2622020568 12.6014976030 SOLV 824 0.0000000000 4174 827 SWM4 DOH2 -14.2723732935 6.2118096933 12.5441234935 SOLV 824 0.0000000000 4175 827 SWM4 OM -14.0832260771 6.2467713302 12.7517504674 SOLV 824 0.0000000000 4176 827 SWM4 H1 -13.8250210334 5.4704524570 12.9034680306 SOLV 824 0.0000000000 4177 827 SWM4 H2 -13.8038811013 6.9787223614 13.0320580797 SOLV 824 0.0000000000 4178 828 SWM4 OH2 -15.9661493753 9.2615020047 13.6705175276 SOLV 825 0.0000000000 4179 828 SWM4 DOH2 -15.9214932924 9.2865281145 13.6524215737 SOLV 825 0.0000000000 4180 828 SWM4 OM -15.7909676028 9.3885475229 13.5659401689 SOLV 825 0.0000000000 4181 828 SWM4 H1 -15.4741688859 9.0405523781 12.8797167513 SOLV 825 0.0000000000 4182 828 SWM4 H2 -15.6040585951 10.1018415250 13.9514677117 SOLV 825 0.0000000000 4183 829 SWM4 OH2 -15.6524994179 5.5194120538 7.7247575350 SOLV 826 0.0000000000 4184 829 SWM4 DOH2 -15.6640354832 5.5449059406 7.7327806076 SOLV 826 0.0000000000 4185 829 SWM4 OM -15.7491435678 5.6615033798 7.5567230373 SOLV 826 0.0000000000 4186 829 SWM4 H1 -16.5776581304 5.7280723848 7.5953073034 SOLV 826 0.0000000000 4187 829 SWM4 H2 -15.1985107283 6.0034906869 7.0349876503 SOLV 826 0.0000000000 4188 830 SWM4 OH2 -0.3966094116 3.2377420252 12.1905276023 SOLV 827 0.0000000000 4189 830 SWM4 DOH2 -0.3802707993 3.2103302331 12.2056783842 SOLV 827 0.0000000000 4190 830 SWM4 OM -0.4511779944 3.4154896585 12.0382326054 SOLV 827 0.0000000000 4191 830 SWM4 H1 0.2071492020 3.7852818500 11.6886283671 SOLV 827 0.0000000000 4192 830 SWM4 H2 -1.2664082834 3.5567816049 11.9499380571 SOLV 827 0.0000000000 4193 831 SWM4 OH2 1.3304305919 4.3766120379 10.5236175216 SOLV 828 0.0000000000 4194 831 SWM4 DOH2 1.3064447473 4.3841374290 10.5694003147 SOLV 828 0.0000000000 4195 831 SWM4 OM 1.5343318309 4.4510230107 10.4204044480 SOLV 828 0.0000000000 4196 831 SWM4 H1 1.9421804827 3.8621828860 9.9969774024 SOLV 828 0.0000000000 4197 831 SWM4 H2 1.7127672268 5.2538194956 10.5470591173 SOLV 828 0.0000000000 4198 832 SWM4 OH2 -13.2125794311 3.7643720318 9.8998075391 SOLV 829 0.0000000000 4199 832 SWM4 DOH2 -13.2236421578 3.8103959783 9.9616241247 SOLV 829 0.0000000000 4200 832 SWM4 OM -13.2631724945 3.5528383220 9.7975358557 SOLV 829 0.0000000000 4201 832 SWM4 H1 -13.9895982938 3.5298620073 9.3923990717 SOLV 829 0.0000000000 4202 832 SWM4 H2 -12.6822189364 2.9675829891 9.9086064115 SOLV 829 0.0000000000 4203 833 SWM4 OH2 -14.3762394123 3.5621820084 5.7034175536 SOLV 830 0.0000000000 4204 833 SWM4 DOH2 -14.4245288201 3.5902082468 5.5847391175 SOLV 830 0.0000000000 4205 833 SWM4 OM -14.4161734870 3.7979544311 5.6792858515 SOLV 830 0.0000000000 4206 833 SWM4 H1 -13.9371711080 4.1732323425 5.1117683684 SOLV 830 0.0000000000 4207 833 SWM4 H2 -15.0099981805 4.1005914623 6.1774177193 SOLV 830 0.0000000000 4208 834 SWM4 OH2 -8.6333194745 3.6910820249 9.7131175891 SOLV 831 0.0000000000 4209 834 SWM4 DOH2 -8.6792468774 3.6963074870 9.6882384575 SOLV 831 0.0000000000 4210 834 SWM4 OM -8.4818567177 3.7266107807 9.8963181515 SOLV 831 0.0000000000 4211 834 SWM4 H1 -7.7589799993 4.0795133091 9.6835464400 SOLV 831 0.0000000000 4212 834 SWM4 H2 -8.7692406233 3.4758627520 10.6358378122 SOLV 831 0.0000000000 4213 835 SWM4 OH2 -3.0764794093 3.7210620196 11.3622874991 SOLV 832 0.0000000000 4214 835 SWM4 DOH2 -2.9900404191 3.8343012569 11.3548576737 SOLV 832 0.0000000000 4215 835 SWM4 OM -3.1172809110 3.5543956291 11.1939926321 SOLV 832 0.0000000000 4216 835 SWM4 H1 -3.0003199080 3.8162224524 10.4128878444 SOLV 832 0.0000000000 4217 835 SWM4 H2 -3.3515586980 2.8133518055 11.4911976456 SOLV 832 0.0000000000 4218 836 SWM4 OH2 -1.7232194088 3.7468420382 7.0547875976 SOLV 833 0.0000000000 4219 836 SWM4 DOH2 -1.6124826123 3.7401605648 7.0645121593 SOLV 833 0.0000000000 4220 836 SWM4 OM -1.9586413337 3.7012223852 7.0386304653 SOLV 833 0.0000000000 4221 836 SWM4 H1 -2.4261082290 4.3617625374 6.8449269739 SOLV 833 0.0000000000 4222 836 SWM4 H2 -2.1680776686 2.9095134346 7.1858779499 SOLV 833 0.0000000000 4223 837 SWM4 OH2 -12.5153293601 5.4783320462 4.1458275399 SOLV 834 0.0000000000 4224 837 SWM4 DOH2 -12.6191570938 5.4660625701 4.0869653942 SOLV 834 0.0000000000 4225 837 SWM4 OM -12.2866313471 5.4098599496 4.1736558076 SOLV 834 0.0000000000 4226 837 SWM4 H1 -12.0239909577 4.8485704159 3.6183782471 SOLV 834 0.0000000000 4227 837 SWM4 H2 -11.8916983818 5.7742722812 4.8089476759 SOLV 834 0.0000000000 4228 838 SWM4 OH2 -7.4893194185 5.7714820168 6.6028775403 SOLV 835 0.0000000000 4229 838 SWM4 DOH2 -7.5660836553 5.7825983101 6.5467292125 SOLV 835 0.0000000000 4230 838 SWM4 OM -7.4637313178 5.8098570948 6.8387552915 SOLV 835 0.0000000000 4231 838 SWM4 H1 -7.3111897640 5.1248010306 7.2857363360 SOLV 835 0.0000000000 4232 838 SWM4 H2 -7.5427005492 6.6052514222 7.0699852167 SOLV 835 0.0000000000 4233 839 SWM4 OH2 14.7216805855 12.9206020352 9.8585575468 SOLV 836 0.0000000000 4234 839 SWM4 DOH2 14.7344674478 12.9177226573 9.8415993940 SOLV 836 0.0000000000 4235 839 SWM4 OM 14.6090467636 13.0577122638 9.6964462746 SOLV 836 0.0000000000 4236 839 SWM4 H1 14.8107911835 13.8644217738 9.7262673959 SOLV 836 0.0000000000 4237 839 SWM4 H2 14.0834409100 12.6452426985 9.2004986816 SOLV 836 0.0000000000 4238 840 SWM4 OH2 13.6548105502 12.1756720980 13.2773776212 SOLV 837 0.0000000000 4239 840 SWM4 DOH2 13.6401586002 12.2591444776 13.3326923334 SOLV 837 0.0000000000 4240 840 SWM4 OM 13.5808465164 11.9473940503 13.2638050602 SOLV 837 0.0000000000 4241 840 SWM4 H1 13.6165606808 11.5293032607 13.9823374610 SOLV 837 0.0000000000 4242 840 SWM4 H2 13.3324617259 11.7091124784 12.5062476390 SOLV 837 0.0000000000 4243 841 SWM4 OH2 6.0233105891 11.7898821133 14.8703675626 SOLV 838 0.0000000000 4244 841 SWM4 DOH2 6.0061626976 11.8174233225 14.8143455586 SOLV 838 0.0000000000 4245 841 SWM4 OM 6.1759104112 11.7895107718 15.0560523382 SOLV 838 0.0000000000 4246 841 SWM4 H1 6.0645199536 11.1642124815 15.5936087925 SOLV 838 0.0000000000 4247 841 SWM4 H2 6.7260805517 12.4137421414 15.0524070791 SOLV 838 0.0000000000 4248 842 SWM4 OH2 3.5566705902 9.9000320443 8.7981575262 SOLV 839 0.0000000000 4249 842 SWM4 DOH2 3.5138274492 9.8935747080 8.7746295923 SOLV 839 0.0000000000 4250 842 SWM4 OM 3.3498063785 9.9546512331 8.6886605087 SOLV 839 0.0000000000 4251 842 SWM4 H1 3.1090105800 10.7458995050 8.7798082376 SOLV 839 0.0000000000 4252 842 SWM4 H2 2.9957912216 9.3204532217 8.2826683647 SOLV 839 0.0000000000 4253 843 SWM4 OH2 4.2672805846 12.0619920047 10.9239575883 SOLV 840 0.0000000000 4254 843 SWM4 DOH2 4.1686357982 12.1430521996 10.9687379945 SOLV 840 0.0000000000 4255 843 SWM4 OM 4.4623680165 11.9224788411 10.9083807516 SOLV 840 0.0000000000 4256 843 SWM4 H1 4.4806287751 11.2921541183 11.4512565784 SOLV 840 0.0000000000 4257 843 SWM4 H2 5.0050402149 12.1516627744 10.3207168786 SOLV 840 0.0000000000 4258 844 SWM4 OH2 12.0442505973 14.6078120881 13.6834775737 SOLV 841 0.0000000000 4259 844 SWM4 DOH2 11.9884162361 14.6863339309 13.7439269778 SOLV 841 0.0000000000 4260 844 SWM4 OM 12.2545311855 14.4915145431 13.6882382003 SOLV 841 0.0000000000 4261 844 SWM4 H1 12.3480402239 13.9219534558 13.0888877660 SOLV 841 0.0000000000 4262 844 SWM4 H2 12.7656490970 14.7266819254 14.3012770812 SOLV 841 0.0000000000 4263 845 SWM4 OH2 15.1849505618 9.0020520681 14.0109575013 SOLV 842 0.0000000000 4264 845 SWM4 DOH2 15.1465876575 9.0342911518 14.0639300294 SOLV 842 0.0000000000 4265 845 SWM4 OM 15.1924351148 8.8504069349 13.8246422136 SOLV 842 0.0000000000 4266 845 SWM4 H1 15.3275402386 8.0557522299 14.0311180318 SOLV 842 0.0000000000 4267 845 SWM4 H2 15.0788501493 9.2090330449 13.0824491209 SOLV 842 0.0000000000 4268 846 SWM4 OH2 8.3397806010 7.1036920190 11.2834374688 SOLV 843 0.0000000000 4269 846 SWM4 DOH2 8.3582421884 7.0541573235 11.2997920317 SOLV 843 0.0000000000 4270 846 SWM4 OM 8.2547655932 7.1667271588 11.0676491611 SOLV 843 0.0000000000 4271 846 SWM4 H1 8.3828902826 7.9635407775 10.8650685665 SOLV 843 0.0000000000 4272 846 SWM4 H2 7.8821918131 6.5511625122 10.6497587884 SOLV 843 0.0000000000 4273 847 SWM4 OH2 4.9599305994 9.5002719996 12.0455775785 SOLV 844 0.0000000000 4274 847 SWM4 DOH2 4.8830942931 9.4438228484 12.0552645129 SOLV 844 0.0000000000 4275 847 SWM4 OM 5.0989144166 9.3312712989 11.9461395771 SOLV 844 0.0000000000 4276 847 SWM4 H1 5.6135886784 8.9504424989 12.4775878627 SOLV 844 0.0000000000 4277 847 SWM4 H2 4.9838598202 9.2261724518 11.1287774544 SOLV 844 0.0000000000 4278 848 SWM4 OH2 7.1499705958 6.0215320482 15.3575175768 SOLV 845 0.0000000000 4279 848 SWM4 DOH2 7.2030938673 6.0348501180 15.3244570362 SOLV 845 0.0000000000 4280 848 SWM4 OM 6.9680851935 6.1767253880 15.3330553903 SOLV 845 0.0000000000 4281 848 SWM4 H1 6.9311404070 6.5515900826 14.5911178103 SOLV 845 0.0000000000 4282 848 SWM4 H2 6.4820614469 6.2480825688 16.0046579502 SOLV 845 0.0000000000 4283 849 SWM4 OH2 14.5189505760 15.5216420084 8.9014275692 SOLV 846 0.0000000000 4284 849 SWM4 DOH2 14.5615312713 15.5535227757 8.8847828215 SOLV 846 0.0000000000 4285 849 SWM4 OM 14.3918398153 15.6399720691 8.7352753982 SOLV 846 0.0000000000 4286 849 SWM4 H1 14.2234605018 15.1988720701 8.0501176062 SOLV 846 0.0000000000 4287 849 SWM4 H2 14.1947307202 16.4213127423 8.9426870252 SOLV 846 0.0000000000 4288 850 SWM4 OH2 9.7191105434 13.6971020107 15.6448875699 SOLV 847 0.0000000000 4289 850 SWM4 DOH2 9.6234170409 13.7121933379 15.5528168501 SOLV 847 0.0000000000 4290 850 SWM4 OM 9.7137489369 13.9334152163 15.6013786408 SOLV 847 0.0000000000 4291 850 SWM4 H1 8.9790207438 14.2952533598 15.7484062359 SOLV 847 0.0000000000 4292 850 SWM4 H2 10.4330601895 14.2510618892 15.3292471045 SOLV 847 0.0000000000 4293 851 SWM4 OH2 6.7437005952 7.9137120401 13.3097375441 SOLV 848 0.0000000000 4294 851 SWM4 DOH2 6.6034660231 7.9542206029 13.3065533998 SOLV 848 0.0000000000 4295 851 SWM4 OM 6.9745986654 7.9465836749 13.2516755255 SOLV 848 0.0000000000 4296 851 SWM4 H1 7.3573293357 8.5464722991 13.6829763195 SOLV 848 0.0000000000 4297 851 SWM4 H2 7.2557702480 7.4412110042 12.6534284942 SOLV 848 0.0000000000 4298 852 SWM4 OH2 4.2476305678 15.3321920332 7.2139675436 SOLV 849 0.0000000000 4299 852 SWM4 DOH2 4.2007358580 15.3072269332 7.2176848017 SOLV 849 0.0000000000 4300 852 SWM4 OM 4.2012047845 15.5510456366 7.1261415491 SOLV 849 0.0000000000 4301 852 SWM4 H1 3.9757206208 15.5612917586 6.3252584285 SOLV 849 0.0000000000 4302 852 SWM4 H2 4.2931999642 16.1700724201 7.6744973271 SOLV 849 0.0000000000 4303 853 SWM4 OH2 11.1764405320 3.3270420234 12.8100075709 SOLV 850 0.0000000000 4304 853 SWM4 DOH2 11.1610849696 3.3559435077 12.7588715461 SOLV 850 0.0000000000 4305 853 SWM4 OM 10.9769527823 3.2007347213 12.8549154017 SOLV 850 0.0000000000 4306 853 SWM4 H1 11.0588614281 2.3786434187 12.7558382328 SOLV 850 0.0000000000 4307 853 SWM4 H2 10.3214524502 3.6596519379 13.0831172487 SOLV 850 0.0000000000 4308 854 SWM4 OH2 13.4429305633 12.1646020313 7.3105875758 SOLV 851 0.0000000000 4309 854 SWM4 DOH2 13.4361413592 12.0495757226 7.3037912017 SOLV 851 0.0000000000 4310 854 SWM4 OM 13.4387277065 12.2856571329 7.1029973757 SOLV 851 0.0000000000 4311 854 SWM4 H1 12.7314803682 12.6995704244 6.9586377303 SOLV 851 0.0000000000 4312 854 SWM4 H2 14.1338903606 12.2198107987 6.6504768651 SOLV 851 0.0000000000 4313 855 SWM4 OH2 13.4968505303 10.6220319872 4.3490875383 SOLV 852 0.0000000000 4314 855 SWM4 DOH2 13.5600160806 10.6271109519 4.3120637612 SOLV 852 0.0000000000 4315 855 SWM4 OM 13.7026372924 10.4978683279 4.3481298378 SOLV 852 0.0000000000 4316 855 SWM4 H1 14.1978402368 10.6447219858 5.0004878232 SOLV 852 0.0000000000 4317 855 SWM4 H2 13.7991408386 9.9940014351 3.6930181002 SOLV 852 0.0000000000 4318 856 SWM4 OH2 8.4940705572 13.0045519693 10.1446775245 SOLV 853 0.0000000000 4319 856 SWM4 DOH2 8.4402760403 13.0841649874 10.1824909342 SOLV 853 0.0000000000 4320 856 SWM4 OM 8.5469757814 12.7909756748 10.0479728251 SOLV 853 0.0000000000 4321 856 SWM4 H1 8.1635911567 12.6338945190 9.3263805807 SOLV 853 0.0000000000 4322 856 SWM4 H2 9.0824801683 12.3339550013 10.4915073409 SOLV 853 0.0000000000 4323 857 SWM4 OH2 8.8606205308 11.7731120026 13.7781775206 SOLV 854 0.0000000000 4324 857 SWM4 DOH2 8.7980099595 11.7624748563 13.8227612181 SOLV 854 0.0000000000 4325 857 SWM4 OM 9.0419686034 11.9287765544 13.7527378169 SOLV 854 0.0000000000 4326 857 SWM4 H1 9.4258677984 11.8945329694 13.0152990881 SOLV 854 0.0000000000 4327 857 SWM4 H2 9.1795088610 12.4106114319 14.4170283689 SOLV 854 0.0000000000 4328 858 SWM4 OH2 7.4843405987 12.0739820281 7.7339575574 SOLV 855 0.0000000000 4329 858 SWM4 DOH2 7.4817968834 11.9803900215 7.7758637658 SOLV 855 0.0000000000 4330 858 SWM4 OM 7.2861288329 12.0962964071 7.5998685837 SOLV 855 0.0000000000 4331 858 SWM4 H1 7.1924718417 12.8421528747 7.2430883353 SOLV 855 0.0000000000 4332 858 SWM4 H2 6.8098605633 11.4146013480 7.5710980916 SOLV 855 0.0000000000 4333 859 SWM4 OH2 8.4452006080 4.2304920127 13.5876375311 SOLV 856 0.0000000000 4334 859 SWM4 DOH2 8.4859776878 4.2102225994 13.5756691494 SOLV 856 0.0000000000 4335 859 SWM4 OM 8.2638699399 4.3881878892 13.5917499247 SOLV 856 0.0000000000 4336 859 SWM4 H1 7.5835727816 4.1433109927 13.1799268579 SOLV 856 0.0000000000 4337 859 SWM4 H2 8.4227706466 5.0865021973 14.0153973238 SOLV 856 0.0000000000 4338 860 SWM4 OH2 12.7697106171 6.4448720328 4.2474175474 SOLV 857 0.0000000000 4339 860 SWM4 DOH2 12.8008822896 6.5121268396 4.1796347968 SOLV 857 0.0000000000 4340 860 SWM4 OM 12.6650380844 6.2700519046 4.3748824215 SOLV 857 0.0000000000 4341 860 SWM4 H1 12.5161917699 6.4640337184 5.1702269547 SOLV 857 0.0000000000 4342 860 SWM4 H2 12.5129210038 5.5734117694 3.9460358796 SOLV 857 0.0000000000 4343 861 SWM4 OH2 8.5362105652 9.1959419955 14.6826575445 SOLV 858 0.0000000000 4344 861 SWM4 DOH2 8.5061194637 9.1265161752 14.6875770928 SOLV 858 0.0000000000 4345 861 SWM4 OM 8.4122000382 9.3777150091 14.7793305286 SOLV 858 0.0000000000 4346 861 SWM4 H1 7.8944198496 9.1556719791 15.3916670848 SOLV 858 0.0000000000 4347 861 SWM4 H2 8.5734104854 10.1224126511 14.4449594133 SOLV 858 0.0000000000 4348 862 SWM4 OH2 8.5331206106 9.4169520672 9.5946575449 SOLV 859 0.0000000000 4349 862 SWM4 DOH2 8.5324290986 9.4202624876 9.6605139325 SOLV 859 0.0000000000 4350 862 SWM4 OM 8.4424493291 9.2698226805 9.4276324849 SOLV 859 0.0000000000 4351 862 SWM4 H1 7.6404113281 9.0765613718 9.5360381518 SOLV 859 0.0000000000 4352 862 SWM4 H2 8.9837800532 9.0400425923 8.8389793085 SOLV 859 0.0000000000 4353 863 SWM4 OH2 14.0686706263 9.8329819904 8.4117375851 SOLV 860 0.0000000000 4354 863 SWM4 DOH2 14.0809152041 9.8168568731 8.4552155514 SOLV 860 0.0000000000 4355 863 SWM4 OM 14.1325935346 9.9714052599 8.2259458174 SOLV 860 0.0000000000 4356 863 SWM4 H1 13.6597005013 10.6478403499 8.1202172811 SOLV 860 0.0000000000 4357 863 SWM4 H2 14.7892913079 9.6929928057 7.7974477578 SOLV 860 0.0000000000 4358 864 SWM4 OH2 15.0734405832 9.2790220325 11.2257075448 SOLV 861 0.0000000000 4359 864 SWM4 DOH2 15.0500705529 9.2365407555 11.2535075712 SOLV 861 0.0000000000 4360 864 SWM4 OM 15.0705097300 9.2322967337 10.9899665508 SOLV 861 0.0000000000 4361 864 SWM4 H1 14.8778917879 9.8847020623 10.5107685998 SOLV 861 0.0000000000 4362 864 SWM4 H2 15.2547007953 8.4455420282 10.7913375607 SOLV 861 0.0000000000 4363 865 SWM4 OH2 9.6520005535 6.8905220087 3.3484575564 SOLV 862 0.0000000000 4364 865 SWM4 DOH2 9.7970965088 6.8891247522 3.4046262686 SOLV 862 0.0000000000 4365 865 SWM4 OM 9.4163118256 6.8754746720 3.3930673198 SOLV 862 0.0000000000 4366 865 SWM4 H1 9.2210715151 6.4455309805 4.0781954331 SOLV 862 0.0000000000 4367 865 SWM4 H2 8.9338694808 7.2621519821 2.8362062003 SOLV 862 0.0000000000 4368 866 SWM4 OH2 2.8943405916 6.6324720217 10.4003275470 SOLV 863 0.0000000000 4369 866 SWM4 DOH2 2.8883183823 6.7144548868 10.3251221680 SOLV 863 0.0000000000 4370 866 SWM4 OM 3.1159073214 6.5393659084 10.3980672276 SOLV 863 0.0000000000 4371 866 SWM4 H1 3.5251104786 6.6036836406 11.1197180140 SOLV 863 0.0000000000 4372 866 SWM4 H2 3.3437706340 6.2073423000 9.6699173191 SOLV 863 0.0000000000 4373 867 SWM4 OH2 4.1685505751 7.3786720155 5.8243675508 SOLV 864 0.0000000000 4374 867 SWM4 DOH2 4.2308699900 7.2908342191 5.8261035120 SOLV 864 0.0000000000 4375 867 SWM4 OM 4.1186684293 7.6086640835 5.7755709768 SOLV 864 0.0000000000 4376 867 SWM4 H1 4.6427203318 7.9696606921 5.2394584433 SOLV 864 0.0000000000 4377 867 SWM4 H2 3.4511908946 7.9089601159 6.1713798307 SOLV 864 0.0000000000 4378 868 SWM4 OH2 14.3373605409 10.9171519834 15.8969475266 SOLV 865 0.0000000000 4379 868 SWM4 DOH2 14.3764555798 10.9652225589 15.9212837707 SOLV 865 0.0000000000 4380 868 SWM4 OM 14.3134462943 10.6780277361 15.9005966912 SOLV 865 0.0000000000 4381 868 SWM4 H1 14.6608400293 10.2861231409 15.2539982762 SOLV 865 0.0000000000 4382 868 SWM4 H2 13.8972908919 10.3823724116 16.5576874638 SOLV 865 0.0000000000 4383 869 SWM4 OH2 11.1146505920 6.8447020246 10.6810676342 SOLV 866 0.0000000000 4384 869 SWM4 DOH2 11.1046368742 6.8416414721 10.6523818298 SOLV 866 0.0000000000 4385 869 SWM4 OM 11.0314567048 6.8439287771 10.9065532572 SOLV 866 0.0000000000 4386 869 SWM4 H1 10.2037622762 6.9013822615 10.9696675972 SOLV 866 0.0000000000 4387 869 SWM4 H2 11.6199407975 6.7842519553 11.4917873405 SOLV 866 0.0000000000 4388 870 SWM4 OH2 5.9429905839 8.4733320847 9.5078276603 SOLV 867 0.0000000000 4389 870 SWM4 DOH2 5.8692639527 8.5140044047 9.5584262335 SOLV 867 0.0000000000 4390 870 SWM4 OM 5.8214179278 8.3211063236 9.3670682418 SOLV 867 0.0000000000 4391 870 SWM4 H1 5.0537929248 8.5728804161 9.1677901314 SOLV 867 0.0000000000 4392 870 SWM4 H2 6.2394825480 7.6316338826 9.1616184286 SOLV 867 0.0000000000 4393 871 SWM4 OH2 9.5961705773 8.4735920596 7.1642875571 SOLV 868 0.0000000000 4394 871 SWM4 DOH2 9.4774706249 8.4551495442 7.2502068392 SOLV 868 0.0000000000 4395 871 SWM4 OM 9.7431514302 8.6373613718 7.0676340720 SOLV 868 0.0000000000 4396 871 SWM4 H1 10.5277213145 8.6025914443 7.3425987279 SOLV 868 0.0000000000 4397 871 SWM4 H2 9.3812001497 9.1430225760 6.5147591015 SOLV 868 0.0000000000 4398 872 SWM4 OH2 15.5198406126 6.0793320261 13.9452475860 SOLV 869 0.0000000000 4399 872 SWM4 DOH2 15.5563455341 6.1062736077 13.9915348665 SOLV 869 0.0000000000 4400 872 SWM4 OM 15.2814250062 6.0744625404 13.9152475490 SOLV 869 0.0000000000 4401 872 SWM4 H1 14.8430015254 6.2106423919 14.6092185498 SOLV 869 0.0000000000 4402 872 SWM4 H2 15.0343310716 5.9242813609 13.1350176614 SOLV 869 0.0000000000 4403 873 SWM4 OH2 8.2701906287 9.6678120445 4.7308975663 SOLV 870 0.0000000000 4404 873 SWM4 DOH2 8.2500199170 9.6323110006 4.7941100794 SOLV 870 0.0000000000 4405 873 SWM4 OM 8.3298800771 9.6298345742 4.5012008998 SOLV 870 0.0000000000 4406 873 SWM4 H1 7.7277029822 9.2881917391 4.0396584065 SOLV 870 0.0000000000 4407 873 SWM4 H2 9.1036800797 9.8622828523 4.3023077444 SOLV 870 0.0000000000 4408 874 SWM4 OH2 7.4365905531 5.7686120342 8.9865075759 SOLV 871 0.0000000000 4409 874 SWM4 DOH2 7.4271703254 5.8131041286 9.0863078453 SOLV 871 0.0000000000 4410 874 SWM4 OM 7.5318367624 5.5838605723 8.8658395395 SOLV 871 0.0000000000 4411 874 SWM4 H1 7.1195412922 4.8661421013 8.9510465676 SOLV 871 0.0000000000 4412 874 SWM4 H2 8.2179993551 5.7703512962 8.4336680121 SOLV 871 0.0000000000 4413 875 SWM4 OH2 11.0612105888 8.0206119685 14.9820675850 SOLV 872 0.0000000000 4414 875 SWM4 DOH2 11.0785616092 8.0411779041 15.0509755540 SOLV 872 0.0000000000 4415 875 SWM4 OM 10.9973359568 8.1703044107 15.1589232081 SOLV 872 0.0000000000 4416 875 SWM4 H1 10.2257414285 8.4745618469 15.0923079516 SOLV 872 0.0000000000 4417 875 SWM4 H2 11.5852696970 8.2964619113 15.7340573259 SOLV 872 0.0000000000 4418 876 SWM4 OH2 11.6054705996 14.2333820771 6.6667076016 SOLV 873 0.0000000000 4419 876 SWM4 DOH2 11.6226095448 14.1847349278 6.6621715934 SOLV 873 0.0000000000 4420 876 SWM4 OM 11.4251398774 14.1393029293 6.7947530404 SOLV 873 0.0000000000 4421 876 SWM4 H1 10.8605712672 13.7259120511 6.3444989992 SOLV 873 0.0000000000 4422 876 SWM4 H2 11.4711900575 14.2821811934 7.6131861414 SOLV 873 0.0000000000 4423 877 SWM4 OH2 15.5031505025 7.0473720136 4.8659675404 SOLV 874 0.0000000000 4424 877 SWM4 DOH2 15.4750595734 7.1045132730 4.8741128651 SOLV 874 0.0000000000 4425 877 SWM4 OM 15.3715966942 7.2459735755 4.8978525048 SOLV 874 0.0000000000 4426 877 SWM4 H1 14.5645715301 7.1589321698 4.7148485052 SOLV 874 0.0000000000 4427 877 SWM4 H2 15.8003588140 7.9040623382 5.1725364909 SOLV 874 0.0000000000 4428 878 SWM4 OH2 6.7303005769 13.5283820650 12.4364976124 SOLV 875 0.0000000000 4429 878 SWM4 DOH2 6.7169626440 13.5830148470 12.4541048143 SOLV 875 0.0000000000 4430 878 SWM4 OM 6.8989821209 13.3589475360 12.4119169138 SOLV 875 0.0000000000 4431 878 SWM4 H1 7.4750180843 13.5259528208 11.8351492100 SOLV 875 0.0000000000 4432 878 SWM4 H2 6.8079601183 12.7047632408 12.9180078520 SOLV 875 0.0000000000 4433 879 SWM4 OH2 13.7308805815 15.6918120402 5.6921675917 SOLV 876 0.0000000000 4434 879 SWM4 DOH2 13.7038816457 15.6549248802 5.6164227662 SOLV 876 0.0000000000 4435 879 SWM4 OM 13.5261431973 15.7343695561 5.8106458941 SOLV 876 0.0000000000 4436 879 SWM4 H1 13.4357212743 16.5186036450 6.0736486178 SOLV 876 0.0000000000 4437 879 SWM4 H2 13.0278808813 15.0725021402 5.8883056411 SOLV 876 0.0000000000 4438 880 SWM4 OH2 4.8600106196 11.9086120319 4.4278875305 SOLV 877 0.0000000000 4439 880 SWM4 DOH2 5.0076210115 11.8551724564 4.4193742361 SOLV 877 0.0000000000 4440 880 SWM4 OM 4.8096040800 12.1019716100 4.5614426111 SOLV 877 0.0000000000 4441 880 SWM4 H1 5.4760000402 12.5353303758 4.8073667819 SOLV 877 0.0000000000 4442 880 SWM4 H2 3.9982711214 12.2245920771 4.6995377636 SOLV 877 0.0000000000 4443 881 SWM4 OH2 10.5324705493 14.7091920196 9.4170776215 SOLV 878 0.0000000000 4444 881 SWM4 DOH2 10.5623897433 14.7266440323 9.3812552001 SOLV 878 0.0000000000 4445 881 SWM4 OM 10.3311264190 14.8048905689 9.5068993128 SOLV 878 0.0000000000 4446 881 SWM4 H1 10.2914708996 15.6346327360 9.4586075655 SOLV 878 0.0000000000 4447 881 SWM4 H2 9.7918307866 14.2503231415 9.8134675221 SOLV 878 0.0000000000 4448 882 SWM4 OH2 14.5912106232 14.9576219968 15.4327476330 SOLV 879 0.0000000000 4449 882 SWM4 DOH2 14.5944390921 14.9742162298 15.4153573094 SOLV 879 0.0000000000 4450 882 SWM4 OM 14.6229440537 14.7593461450 15.5648281436 SOLV 879 0.0000000000 4451 882 SWM4 H1 14.1653403013 14.7297919051 16.2591470199 SOLV 879 0.0000000000 4452 882 SWM4 H2 15.1717903872 14.2188022359 15.2502778077 SOLV 879 0.0000000000 4453 883 SWM4 OH2 6.2750505747 13.8209920062 5.9204475551 SOLV 880 0.0000000000 4454 883 SWM4 DOH2 6.3331324082 13.7670494491 5.9760363291 SOLV 880 0.0000000000 4455 883 SWM4 OM 6.2415596409 14.0497387508 5.9861665788 SOLV 880 0.0000000000 4456 883 SWM4 H1 5.5889822689 14.1732418143 6.4874184309 SOLV 880 0.0000000000 4457 883 SWM4 H2 6.7978406086 14.5839517904 5.6738768578 SOLV 880 0.0000000000 4458 884 SWM4 OH2 14.8910506023 6.1355420368 7.2965775744 SOLV 881 0.0000000000 4459 884 SWM4 DOH2 14.8574280322 6.1296134950 7.3490354508 SOLV 881 0.0000000000 4460 884 SWM4 OM 15.0506751750 6.3131285783 7.2692156408 SOLV 881 0.0000000000 4461 884 SWM4 H1 15.1108792968 6.6070817079 6.4931190764 SOLV 881 0.0000000000 4462 884 SWM4 H2 15.4494498991 6.5298017619 7.9666368903 SOLV 881 0.0000000000 4463 885 SWM4 OH2 12.0910405809 7.8634220433 8.1314175728 SOLV 882 0.0000000000 4464 885 SWM4 DOH2 12.0091497632 7.9050915784 8.1056983172 SOLV 882 0.0000000000 4465 885 SWM4 OM 12.2074536007 7.9371163951 8.3283511063 SOLV 882 0.0000000000 4466 885 SWM4 H1 12.9032999910 8.3677410609 8.1775872862 SOLV 882 0.0000000000 4467 885 SWM4 H2 11.8463401984 7.7183919119 9.0453760917 SOLV 882 0.0000000000 4468 886 SWM4 OH2 12.9747106399 4.9447219932 9.0695276036 SOLV 883 0.0000000000 4469 886 SWM4 DOH2 12.8656361376 4.7836491086 9.0087853204 SOLV 883 0.0000000000 4470 886 SWM4 OM 13.0387144296 5.1739635025 9.1029572330 SOLV 883 0.0000000000 4471 886 SWM4 H1 12.6280603360 5.5617815626 9.7139580027 SOLV 883 0.0000000000 4472 886 SWM4 H2 13.6334013720 5.4452909679 8.5880784405 SOLV 883 0.0000000000 4473 887 SWM4 OH2 8.6324105855 6.0076620199 5.7567775387 SOLV 884 0.0000000000 4474 887 SWM4 DOH2 8.5937247019 6.0439422710 5.6875280595 SOLV 884 0.0000000000 4475 887 SWM4 OM 8.7978378160 6.1354443630 5.8753996583 SOLV 884 0.0000000000 4476 887 SWM4 H1 8.5488904301 6.8959714927 6.1034168730 SOLV 884 0.0000000000 4477 887 SWM4 H2 9.5224405792 5.7423314929 5.9884582457 SOLV 884 0.0000000000 4478 888 SWM4 OH2 5.2068605967 9.0991820288 3.9331675607 SOLV 885 0.0000000000 4479 888 SWM4 DOH2 5.2994532820 9.0991876054 3.9252269076 SOLV 885 0.0000000000 4480 888 SWM4 OM 5.0156089228 9.2435406032 3.9144837679 SOLV 885 0.0000000000 4481 888 SWM4 H1 5.1621212469 10.0384906887 4.1118673275 SOLV 885 0.0000000000 4482 888 SWM4 H2 4.3191798550 8.8636728294 3.6633776041 SOLV 885 0.0000000000 4483 889 SWM4 OH2 6.0150605609 3.8808420350 12.6062674945 SOLV 886 0.0000000000 4484 889 SWM4 DOH2 6.0984317460 3.9520779630 12.5898547757 SOLV 886 0.0000000000 4485 889 SWM4 OM 5.8772893998 3.7306572778 12.4788733783 SOLV 886 0.0000000000 4486 889 SWM4 H1 5.7860416088 3.9400923424 11.6787687881 SOLV 886 0.0000000000 4487 889 SWM4 H2 5.5724005398 3.0893927563 12.9126785997 SOLV 886 0.0000000000 4488 890 SWM4 OH2 8.4820805689 14.5879020002 3.1835375749 SOLV 887 0.0000000000 4489 890 SWM4 DOH2 8.5163576100 14.6720694030 3.1098081958 SOLV 887 0.0000000000 4490 890 SWM4 OM 8.6292152045 14.4006819898 3.1508919412 SOLV 887 0.0000000000 4491 890 SWM4 H1 8.5464897603 13.7938618184 3.7141783921 SOLV 887 0.0000000000 4492 890 SWM4 H2 9.1350009669 14.4691828000 2.4937390975 SOLV 887 0.0000000000 4493 891 SWM4 OH2 13.8344205680 15.6350720628 2.9193375713 SOLV 888 0.0000000000 4494 891 SWM4 DOH2 13.8349873506 15.6816425312 2.8456607269 SOLV 888 0.0000000000 4495 891 SWM4 OM 13.7369848045 15.4822264772 3.0771671869 SOLV 888 0.0000000000 4496 891 SWM4 H1 13.5658298525 15.8152815327 3.8202268978 SOLV 888 0.0000000000 4497 891 SWM4 H2 13.6279806987 14.7096920072 2.7879177534 SOLV 888 0.0000000000 4498 892 SWM4 OH2 9.6314605890 12.5605220510 5.4893375659 SOLV 889 0.0000000000 4499 892 SWM4 DOH2 9.6736633716 12.5468140721 5.5208720783 SOLV 889 0.0000000000 4500 892 SWM4 OM 9.5894268875 12.3241026814 5.4995728602 SOLV 889 0.0000000000 4501 892 SWM4 H1 9.1716605571 12.0763521891 6.1751879164 SOLV 889 0.0000000000 4502 892 SWM4 H2 9.8863311976 11.8920619940 4.8533882153 SOLV 889 0.0000000000 4503 893 SWM4 OH2 10.7025005689 10.8037021272 3.7516575704 SOLV 890 0.0000000000 4504 893 SWM4 DOH2 10.6229707115 10.8422246654 3.8702336061 SOLV 890 0.0000000000 4505 893 SWM4 OM 10.8603470117 10.7940594250 3.5706679834 SOLV 890 0.0000000000 4506 893 SWM4 H1 10.5220001637 10.6488209217 2.8244883945 SOLV 890 0.0000000000 4507 893 SWM4 H2 11.6525505400 10.9115730084 3.7964471507 SOLV 890 0.0000000000 4508 894 SWM4 OH2 3.7670905779 12.6795419913 13.5693275502 SOLV 891 0.0000000000 4509 894 SWM4 DOH2 3.7514395065 12.6590741846 13.6039030095 SOLV 891 0.0000000000 4510 894 SWM4 OM 3.9790949346 12.6372614630 13.4642933376 SOLV 891 0.0000000000 4511 894 SWM4 H1 3.9513784700 12.5977118411 12.6336188822 SOLV 891 0.0000000000 4512 894 SWM4 H2 4.6163784083 12.5552434666 13.9929670564 SOLV 891 0.0000000000 4513 895 SWM4 OH2 4.5858205712 6.2622020293 12.6014976105 SOLV 892 0.0000000000 4514 895 SWM4 DOH2 4.5215295197 6.2756889115 12.5688213134 SOLV 892 0.0000000000 4515 895 SWM4 OM 4.7727741255 6.2467715916 12.7517504825 SOLV 892 0.0000000000 4516 895 SWM4 H1 5.0309792351 5.4704524247 12.9034685530 SOLV 892 0.0000000000 4517 895 SWM4 H2 5.0521196561 6.9787237272 13.0320581368 SOLV 892 0.0000000000 4518 896 SWM4 OH2 2.8898505982 9.2615020656 13.6705175128 SOLV 893 0.0000000000 4519 896 SWM4 DOH2 2.9270418576 9.3008261927 13.6658654166 SOLV 893 0.0000000000 4520 896 SWM4 OM 3.0650322683 9.3885476999 13.5659402498 SOLV 893 0.0000000000 4521 896 SWM4 H1 3.3818309638 9.0405528853 12.8797170461 SOLV 893 0.0000000000 4522 896 SWM4 H2 3.2519401721 10.1018421699 13.9514680654 SOLV 893 0.0000000000 4523 897 SWM4 OH2 3.2035005807 5.5194120214 7.7247575834 SOLV 894 0.0000000000 4524 897 SWM4 DOH2 3.2364460473 5.5054339245 7.7293427098 SOLV 894 0.0000000000 4525 897 SWM4 OM 3.1068563433 5.6615034689 7.5567230279 SOLV 894 0.0000000000 4526 897 SWM4 H1 2.2783418608 5.7280733471 7.5953072038 SOLV 894 0.0000000000 4527 897 SWM4 H2 3.6574893272 6.0034891769 7.0349890286 SOLV 894 0.0000000000 4528 898 SWM4 OH2 13.3166705723 5.1303419912 12.0778174941 SOLV 895 0.0000000000 4529 898 SWM4 DOH2 13.3392227974 5.1105540033 12.0340756593 SOLV 895 0.0000000000 4530 898 SWM4 OM 13.2940260360 4.9019374863 12.0065138324 SOLV 895 0.0000000000 4531 898 SWM4 H1 12.6423516895 4.5009025510 12.3333968834 SOLV 895 0.0000000000 4532 898 SWM4 H2 13.8805895702 4.6462322019 11.4746081086 SOLV 895 0.0000000000 4533 899 SWM4 OH2 5.6434205890 3.7643720329 9.8998075746 SOLV 896 0.0000000000 4534 899 SWM4 DOH2 5.6671765438 3.8527548610 9.9336205794 SOLV 896 0.0000000000 4535 899 SWM4 OM 5.5928276936 3.5528382727 9.7975357770 SOLV 896 0.0000000000 4536 899 SWM4 H1 4.8664029137 3.5298620922 9.3923986944 SOLV 896 0.0000000000 4537 899 SWM4 H2 6.1737810850 2.9675825143 9.9086065140 SOLV 896 0.0000000000 4538 900 SWM4 OH2 4.4797605934 3.5621820288 5.7034175362 SOLV 897 0.0000000000 4539 900 SWM4 DOH2 4.5152302984 3.4978375483 5.5974870881 SOLV 897 0.0000000000 4540 900 SWM4 OM 4.4398264994 3.7979543834 5.6792858521 SOLV 897 0.0000000000 4541 900 SWM4 H1 4.9188288989 4.1732303157 5.1117686530 SOLV 897 0.0000000000 4542 900 SWM4 H2 3.8460022971 4.1005901862 6.1774176412 SOLV 897 0.0000000000 4543 901 SWM4 OH2 10.2226806132 3.6910820220 9.7131176058 SOLV 898 0.0000000000 4544 901 SWM4 DOH2 10.1574173135 3.6125919981 9.7237410819 SOLV 898 0.0000000000 4545 901 SWM4 OM 10.3741433133 3.7266104988 9.8963180156 SOLV 898 0.0000000000 4546 901 SWM4 H1 11.0970199359 4.0795119671 9.6835474998 SOLV 898 0.0000000000 4547 901 SWM4 H2 10.0867606871 3.4758625053 10.6358366200 SOLV 898 0.0000000000 4548 902 SWM4 OH2 15.7795205672 3.7210620321 11.3622876005 SOLV 899 0.0000000000 4549 902 SWM4 DOH2 15.7006478500 3.7907970376 11.3807858431 SOLV 899 0.0000000000 4550 902 SWM4 OM 15.7387187881 3.5543957657 11.1939923634 SOLV 899 0.0000000000 4551 902 SWM4 H1 15.8556794892 3.8162220492 10.4128873342 SOLV 899 0.0000000000 4552 902 SWM4 H2 15.5044399694 2.8133531274 11.4911972241 SOLV 899 0.0000000000 4553 903 SWM4 OH2 6.3406705596 5.4783320017 4.1458275429 SOLV 900 0.0000000000 4554 903 SWM4 DOH2 6.2841013774 5.4795284105 4.0884183442 SOLV 900 0.0000000000 4555 903 SWM4 OM 6.5693688132 5.4098599983 4.1736556481 SOLV 900 0.0000000000 4556 903 SWM4 H1 6.8320104063 4.8485702881 3.6183775467 SOLV 900 0.0000000000 4557 903 SWM4 H2 6.9643012810 5.7742722332 4.8089475194 SOLV 900 0.0000000000 4558 904 SWM4 OH2 11.3666806354 5.7714820170 6.6028775535 SOLV 901 0.0000000000 4559 904 SWM4 DOH2 11.3674977987 5.7316107641 6.6141149615 SOLV 901 0.0000000000 4560 904 SWM4 OM 11.3922689235 5.8098569427 6.8387552560 SOLV 901 0.0000000000 4561 904 SWM4 H1 11.5448108520 5.1248009107 7.2857380248 SOLV 901 0.0000000000 4562 904 SWM4 H2 11.3133009930 6.6052511824 7.0699867471 SOLV 901 0.0000000000 4563 905 POT POT -6.0679001570 13.0088001545 -6.4224996643 POT 1 0.0000000000 4564 905 POT DPOT -6.1207241434 13.0190942579 -6.3796852099 POT 1 0.0000000000 4565 906 POT POT -5.5422094876 -10.1676009210 -0.6098236126 POT 2 0.0000000000 4566 906 POT DPOT -5.4783816805 -10.1918971355 -0.5958455713 POT 2 0.0000000000 4567 907 POT POT -15.3546995303 -7.6718098135 -2.9529902261 POT 3 0.0000000000 4568 907 POT DPOT -15.3314556837 -7.7120951630 -2.9855096264 POT 3 0.0000000000 4569 908 POT POT 12.0711014542 14.5574005291 -7.5697303009 POT 4 0.0000000000 4570 908 POT DPOT 12.0949844109 14.5909445736 -7.5275579409 POT 4 0.0000000000 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