From 74a81f2137bd52cc8c0c2c87be8d054688c67bcb Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 11 Jan 2019 12:07:00 -0500 Subject: [PATCH] Add xyz files to be used in future tests (#164) --- .../IRC/C1/C1-02.xyz | 21 +++ .../IRC/C1/C1-03.xyz | 21 +++ .../IRC/C1/C1-04.xyz | 21 +++ .../IRC/C1/C1-05.xyz | 21 +++ .../IRC/C1/C1-06.xyz | 21 +++ .../IRC/C1/C1-07.xyz | 21 +++ .../IRC/C1/C1-08.xyz | 21 +++ .../IRC/C1/C1-09.xyz | 21 +++ .../IRC/C1/C1-10.xyz | 21 +++ .../IRC/C1/C1-11.xyz | 21 +++ .../IRC/C1/C1-12.xyz | 21 +++ .../IRC/C1/C1-13.xyz | 21 +++ .../IRC/C1/C1-14.xyz | 21 +++ .../IRC/C1/C1-15.xyz | 21 +++ .../IRC/C1/C1-16.xyz | 21 +++ .../IRC/C1/C1-17.xyz | 21 +++ .../IRC/C1/C1-18.xyz | 21 +++ .../IRC/C1/C1-19.xyz | 21 +++ .../IRC/C1/C1-20.xyz | 21 +++ .../IRC/C1/C1-21.xyz | 21 +++ .../IRC/C1/C1-22.xyz | 21 +++ .../IRC/C1/C1-23.xyz | 21 +++ .../IRC/C1/C1-24.xyz | 21 +++ .../IRC/C1/C1-25.xyz | 21 +++ .../IRC/C1/C1-26.xyz | 21 +++ .../IRC/C1/C1-27.xyz | 21 +++ .../IRC/C1/C1-28.xyz | 21 +++ .../IRC/C1/C1-29.xyz | 21 +++ .../IRC/C1/C1-30.xyz | 21 +++ .../IRC/C1/C1-31.xyz | 21 +++ .../IRC/C1/C1-32.xyz | 21 +++ .../IRC/C1/C1-33.xyz | 21 +++ .../IRC/C1/C1-34.xyz | 21 +++ .../IRC/C1/C1-35.xyz | 21 +++ .../IRC/C1/C1-36.xyz | 21 +++ .../IRC/C1/C1-37.xyz | 21 +++ .../IRC/C1/C1-38.xyz | 21 +++ .../IRC/C1/C1-39.xyz | 21 +++ .../IRC/C1/C1-40.xyz | 21 +++ .../IRC/C1/C1-41.xyz | 21 +++ .../IRC/C1/C1-42.xyz | 21 +++ .../IRC/C1/C1-43.xyz | 21 +++ .../IRC/C1/C1-44.xyz | 21 +++ .../IRC/C1/C1-45.xyz | 21 +++ .../IRC/C1/C1-46.xyz | 21 +++ .../IRC/C1/C1-47.xyz | 21 +++ .../IRC/C1/C1-48.xyz | 21 +++ .../IRC/C1/C1-49.xyz | 21 +++ .../IRC/C1/C1-50.xyz | 21 +++ .../IRC/C1/C1-51.xyz | 21 +++ .../IRC/C1/C1-52.xyz | 21 +++ .../IRC/C1/C1-53.xyz | 21 +++ .../IRC/C1/C1-54.xyz | 21 +++ .../IRC/C1/C1-55.xyz | 21 +++ .../IRC/C1/C1-56.xyz | 21 +++ .../IRC/C1/C1-57.xyz | 21 +++ .../IRC/C1/C1-58.xyz | 21 +++ .../IRC/C1/C1-59.xyz | 21 +++ .../IRC/C1/C1-60.xyz | 21 +++ .../IRC/C1/C1-61.xyz | 21 +++ .../IRC/C1/C1-62.xyz | 21 +++ .../IRC/C1/C1-63.xyz | 21 +++ .../IRC/C1/C1-64.xyz | 21 +++ .../IRC/C1/C1-65.xyz | 21 +++ .../IRC/C1/C1-66.xyz | 21 +++ .../IRC/C1/C1-67.xyz | 21 +++ .../IRC/C1/C1-68.xyz | 21 +++ .../IRC/C1/C1-69.xyz | 21 +++ .../IRC/C1/C1-TS.xyz | 21 +++ .../IRC/C2/C2-02.xyz | 21 +++ .../IRC/C2/C2-03.xyz | 21 +++ .../IRC/C2/C2-04.xyz | 21 +++ .../IRC/C2/C2-05.xyz | 21 +++ .../IRC/C2/C2-06.xyz | 21 +++ .../IRC/C2/C2-07.xyz | 21 +++ .../IRC/C2/C2-08.xyz | 21 +++ .../IRC/C2/C2-09.xyz | 21 +++ .../IRC/C2/C2-10.xyz | 21 +++ .../IRC/C2/C2-11.xyz | 21 +++ .../IRC/C2/C2-12.xyz | 21 +++ .../IRC/C2/C2-13.xyz | 21 +++ .../IRC/C2/C2-14.xyz | 21 +++ .../IRC/C2/C2-15.xyz | 21 +++ .../IRC/C2/C2-16.xyz | 21 +++ .../IRC/C2/C2-17.xyz | 21 +++ .../IRC/C2/C2-18.xyz | 21 +++ .../IRC/C2/C2-19.xyz | 21 +++ .../IRC/C2/C2-20.xyz | 21 +++ .../IRC/C2/C2-21.xyz | 21 +++ .../IRC/C2/C2-22.xyz | 21 +++ .../IRC/C2/C2-23.xyz | 21 +++ .../IRC/C2/C2-24.xyz | 21 +++ .../IRC/C2/C2-25.xyz | 21 +++ .../IRC/C2/C2-26.xyz | 21 +++ .../IRC/C2/C2-27.xyz | 21 +++ .../IRC/C2/C2-28.xyz | 21 +++ .../IRC/C2/C2-29.xyz | 21 +++ .../IRC/C2/C2-30.xyz | 21 +++ .../IRC/C2/C2-31.xyz | 21 +++ .../IRC/C2/C2-32.xyz | 21 +++ .../IRC/C2/C2-33.xyz | 21 +++ .../IRC/C2/C2-34.xyz | 21 +++ .../IRC/C2/C2-35.xyz | 21 +++ .../IRC/C2/C2-36.xyz | 21 +++ .../IRC/C2/C2-37.xyz | 21 +++ .../IRC/C2/C2-38.xyz | 21 +++ .../IRC/C2/C2-39.xyz | 21 +++ .../IRC/C2/C2-40.xyz | 21 +++ .../IRC/C2/C2-41.xyz | 21 +++ .../IRC/C2/C2-42.xyz | 21 +++ .../IRC/C2/C2-43.xyz | 21 +++ .../IRC/C2/C2-44.xyz | 21 +++ .../IRC/C2/C2-45.xyz | 21 +++ .../IRC/C2/C2-46.xyz | 21 +++ .../IRC/C2/C2-47.xyz | 21 +++ .../IRC/C2/C2-48.xyz | 21 +++ .../IRC/C2/C2-49.xyz | 21 +++ .../IRC/C2/C2-50.xyz | 21 +++ .../IRC/C2/C2-51.xyz | 21 +++ .../IRC/C2/C2-52.xyz | 21 +++ .../IRC/C2/C2-53.xyz | 21 +++ .../IRC/C2/C2-54.xyz | 21 +++ .../IRC/C2/C2-55.xyz | 21 +++ .../IRC/C2/C2-56.xyz | 21 +++ .../IRC/C2/C2-57.xyz | 21 +++ .../IRC/C2/C2-58.xyz | 21 +++ 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18 +++ .../IRC/DA1/DA-18.xyz | 18 +++ .../IRC/DA1/DA-19.xyz | 18 +++ .../IRC/DA1/DA-20.xyz | 18 +++ .../IRC/DA1/DA-21.xyz | 18 +++ .../IRC/DA1/DA-22.xyz | 18 +++ .../IRC/DA1/DA-23.xyz | 18 +++ .../IRC/DA1/DA-24.xyz | 18 +++ .../IRC/DA1/DA-25.xyz | 18 +++ .../IRC/DA1/DA-26.xyz | 18 +++ .../IRC/DA1/DA-27.xyz | 18 +++ .../IRC/DA1/DA-28.xyz | 18 +++ .../IRC/DA1/DA-29.xyz | 18 +++ .../IRC/DA1/DA-30.xyz | 18 +++ .../IRC/DA1/DA-31.xyz | 18 +++ .../IRC/DA1/DA-32.xyz | 18 +++ .../IRC/DA1/DA-33.xyz | 18 +++ .../IRC/DA1/DA-34.xyz | 18 +++ .../IRC/DA1/DA-35.xyz | 18 +++ .../IRC/DA1/DA-36.xyz | 18 +++ .../IRC/DA1/DA-37.xyz | 18 +++ .../IRC/DA1/DA-38.xyz | 18 +++ .../IRC/DA1/DA-39.xyz | 18 +++ .../IRC/DA1/DA-40.xyz | 18 +++ .../IRC/DA1/DA-41.xyz | 18 +++ .../IRC/DA1/DA-42.xyz | 18 +++ .../IRC/DA1/DA-43.xyz | 18 +++ .../IRC/DA1/DA-44.xyz | 18 +++ .../IRC/DA1/DA-45.xyz | 18 +++ .../IRC/DA1/DA-46.xyz | 18 +++ .../IRC/DA1/DA-47.xyz | 18 +++ .../IRC/DA1/DA-48.xyz | 18 +++ .../IRC/DA1/DA-49.xyz | 18 +++ 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.../druglike/drugbank-0133.xyz | 45 ++++++ .../druglike/drugbank-0135.xyz | 19 +++ .../druglike/drugbank-0136.xyz | 19 +++ .../druglike/drugbank-0138.xyz | 61 ++++++++ .../druglike/drugbank-0139.xyz | 61 ++++++++ .../druglike/drugbank-0140.xyz | 61 ++++++++ .../druglike/drugbank-0141.xyz | 61 ++++++++ .../druglike/drugbank-0143.xyz | 23 +++ .../druglike/drugbank-0146.xyz | 56 +++++++ .../druglike/drugbank-0147.xyz | 41 +++++ .../druglike/drugbank-0151.xyz | 49 ++++++ .../druglike/drugbank-0154.xyz | 42 ++++++ .../druglike/drugbank-0156.xyz | 36 +++++ .../druglike/drugbank-0159.xyz | 54 +++++++ .../druglike/drugbank-0160.xyz | 48 ++++++ .../druglike/drugbank-0161.xyz | 51 +++++++ .../druglike/drugbank-0162.xyz | 53 +++++++ .../druglike/drugbank-0163.xyz | 35 +++++ .../druglike/drugbank-0166.xyz | 28 ++++ .../druglike/drugbank-0168.xyz | 55 +++++++ .../druglike/drugbank-0169.xyz | 44 ++++++ .../druglike/drugbank-0170.xyz | 34 +++++ .../druglike/drugbank-0171.xyz | 56 +++++++ .../druglike/drugbank-0174.xyz | 36 +++++ .../druglike/drugbank-0175.xyz | 28 ++++ .../druglike/drugbank-0176.xyz | 44 ++++++ .../druglike/drugbank-0177.xyz | 22 +++ .../druglike/drugbank-0180.xyz | 46 ++++++ .../druglike/drugbank-0182.xyz | 33 ++++ .../druglike/drugbank-0183.xyz | 31 ++++ .../druglike/drugbank-0185.xyz | 40 +++++ .../druglike/drugbank-0186.xyz | 22 +++ .../druglike/drugbank-0188.xyz | 43 ++++++ .../druglike/drugbank-0189.xyz | 22 +++ .../druglike/drugbank-0191.xyz | 16 ++ .../druglike/drugbank-0195.xyz | 43 ++++++ .../druglike/drugbank-0196.xyz | 26 ++++ .../druglike/drugbank-0197.xyz | 57 +++++++ .../druglike/drugbank-0198.xyz | 21 +++ .../druglike/drugbank-0201.xyz | 33 ++++ .../druglike/drugbank-0202.xyz | 59 ++++++++ .../druglike/drugbank-0207.xyz | 35 +++++ .../druglike/drugbank-0210.xyz | 34 +++++ .../druglike/drugbank-0212.xyz | 44 ++++++ .../druglike/drugbank-0213.xyz | 53 +++++++ .../druglike/drugbank-0214.xyz | 25 +++ .../druglike/drugbank-0216.xyz | 41 +++++ .../druglike/drugbank-0217.xyz | 35 +++++ .../druglike/drugbank-0219.xyz | 64 ++++++++ .../druglike/drugbank-0220.xyz | 55 +++++++ .../druglike/drugbank-0221.xyz | 53 +++++++ .../druglike/drugbank-0222.xyz | 32 ++++ .../druglike/drugbank-0223.xyz | 37 +++++ .../druglike/drugbank-0224.xyz | 55 +++++++ .../druglike/drugbank-0225.xyz | 32 ++++ .../druglike/drugbank-0227.xyz | 52 +++++++ .../druglike/drugbank-0228.xyz | 27 ++++ .../druglike/drugbank-0230.xyz | 121 +++++++++++++++ .../druglike/drugbank-0233.xyz | 58 +++++++ .../druglike/drugbank-0234.xyz | 44 ++++++ .../druglike/drugbank-0235.xyz | 55 +++++++ .../druglike/drugbank-0236.xyz | 26 ++++ .../druglike/drugbank-0244.xyz | 81 ++++++++++ .../druglike/drugbank-0250.xyz | 37 +++++ .../druglike/drugbank-0251.xyz | 38 +++++ .../druglike/drugbank-0253.xyz | 38 +++++ .../druglike/drugbank-0254.xyz | 34 +++++ .../druglike/drugbank-0255.xyz | 46 ++++++ .../druglike/drugbank-0256.xyz | 44 ++++++ .../druglike/drugbank-0257.xyz | 45 ++++++ .../druglike/drugbank-0258.xyz | 35 +++++ .../druglike/drugbank-0259.xyz | 64 ++++++++ .../druglike/drugbank-0264.xyz | 45 ++++++ .../druglike/drugbank-0265.xyz | 16 ++ .../druglike/drugbank-0267.xyz | 41 +++++ .../druglike/drugbank-0269.xyz | 37 +++++ .../druglike/drugbank-0271.xyz | 70 +++++++++ .../druglike/drugbank-0274.xyz | 56 +++++++ .../druglike/drugbank-0277.xyz | 90 +++++++++++ .../druglike/drugbank-0281.xyz | 51 +++++++ .../druglike/drugbank-0282.xyz | 47 ++++++ .../druglike/drugbank-0283.xyz | 52 +++++++ .../druglike/drugbank-0284.xyz | 35 +++++ .../druglike/drugbank-0286.xyz | 34 +++++ .../druglike/drugbank-0289.xyz | 55 +++++++ .../druglike/drugbank-0291.xyz | 44 ++++++ .../druglike/drugbank-0292.xyz | 39 +++++ .../druglike/drugbank-0295.xyz | 85 +++++++++++ .../druglike/drugbank-0296.xyz | 34 +++++ .../druglike/drugbank-0301.xyz | 65 ++++++++ .../druglike/drugbank-0303.xyz | 35 +++++ .../druglike/drugbank-0305.xyz | 61 ++++++++ .../druglike/drugbank-0306.xyz | 33 ++++ .../druglike/drugbank-0309.xyz | 39 +++++ .../druglike/drugbank-0311.xyz | 64 ++++++++ .../druglike/drugbank-0312.xyz | 29 ++++ .../druglike/drugbank-0313.xyz | 29 ++++ .../druglike/drugbank-0314.xyz | 29 ++++ .../druglike/drugbank-0316.xyz | 36 +++++ .../druglike/drugbank-0324.xyz | 125 +++++++++++++++ .../druglike/drugbank-0325.xyz | 24 +++ .../druglike/drugbank-0327.xyz | 67 +++++++++ .../druglike/drugbank-0328.xyz | 47 ++++++ .../druglike/drugbank-0329.xyz | 52 +++++++ .../druglike/drugbank-0332.xyz | 56 +++++++ .../druglike/drugbank-0333.xyz | 88 +++++++++++ .../druglike/drugbank-0335.xyz | 54 +++++++ .../druglike/drugbank-0338.xyz | 11 ++ .../druglike/drugbank-0341.xyz | 43 ++++++ .../druglike/drugbank-0342.xyz | 61 ++++++++ .../druglike/drugbank-0346.xyz | 31 ++++ .../druglike/drugbank-0349.xyz | 12 ++ .../druglike/drugbank-0350.xyz | 37 +++++ .../druglike/drugbank-0351.xyz | 26 ++++ .../druglike/drugbank-0356.xyz | 45 ++++++ .../druglike/drugbank-0358.xyz | 83 ++++++++++ .../druglike/drugbank-0360.xyz | 57 +++++++ .../druglike/drugbank-0361.xyz | 32 ++++ .../druglike/drugbank-0364.xyz | 58 +++++++ .../druglike/drugbank-0365.xyz | 42 ++++++ .../druglike/drugbank-0366.xyz | 34 +++++ .../druglike/drugbank-0369.xyz | 45 ++++++ .../druglike/drugbank-0372.xyz | 47 ++++++ .../druglike/drugbank-0375.xyz | 57 +++++++ .../druglike/drugbank-0380.xyz | 60 ++++++++ .../druglike/drugbank-0381.xyz | 18 +++ .../druglike/drugbank-0382.xyz | 23 +++ .../druglike/drugbank-0385.xyz | 59 ++++++++ .../druglike/drugbank-0386.xyz | 50 ++++++ .../druglike/drugbank-0388.xyz | 29 ++++ .../druglike/drugbank-0390.xyz | 64 ++++++++ .../druglike/drugbank-0396.xyz | 27 ++++ .../druglike/drugbank-0397.xyz | 56 +++++++ .../druglike/drugbank-0399.xyz | 25 +++ .../druglike/drugbank-0400.xyz | 24 +++ .../druglike/drugbank-0402.xyz | 70 +++++++++ .../druglike/drugbank-0403.xyz | 54 +++++++ .../druglike/drugbank-0404.xyz | 66 ++++++++ .../druglike/drugbank-0406.xyz | 51 +++++++ .../druglike/drugbank-0408.xyz | 16 ++ .../druglike/drugbank-0413.xyz | 71 +++++++++ .../druglike/drugbank-0414.xyz | 33 ++++ .../druglike/drugbank-0415.xyz | 33 ++++ .../druglike/drugbank-0417.xyz | 54 +++++++ .../druglike/drugbank-0421.xyz | 34 +++++ .../druglike/drugbank-0422.xyz | 70 +++++++++ .../druglike/drugbank-0423.xyz | 54 +++++++ .../druglike/drugbank-0424.xyz | 37 +++++ .../druglike/drugbank-0425.xyz | 50 ++++++ .../druglike/drugbank-0426.xyz | 142 ++++++++++++++++++ .../druglike/drugbank-0428.xyz | 30 ++++ .../druglike/drugbank-0429.xyz | 59 ++++++++ .../druglike/drugbank-0430.xyz | 59 ++++++++ .../druglike/drugbank-0431.xyz | 34 +++++ .../druglike/drugbank-0432.xyz | 73 +++++++++ .../druglike/drugbank-0433.xyz | 44 ++++++ .../druglike/drugbank-0436.xyz | 33 ++++ .../druglike/drugbank-0437.xyz | 73 +++++++++ .../druglike/drugbank-0438.xyz | 58 +++++++ .../druglike/drugbank-0441.xyz | 28 ++++ .../druglike/drugbank-0443.xyz | 49 ++++++ .../druglike/drugbank-0448.xyz | 59 ++++++++ .../druglike/drugbank-0449.xyz | 30 ++++ .../druglike/drugbank-0457.xyz | 140 +++++++++++++++++ .../druglike/drugbank-0458.xyz | 41 +++++ .../druglike/drugbank-0460.xyz | 71 +++++++++ .../druglike/drugbank-0462.xyz | 64 ++++++++ .../druglike/drugbank-0465.xyz | 72 +++++++++ .../druglike/drugbank-0466.xyz | 42 ++++++ .../druglike/drugbank-0467.xyz | 42 ++++++ .../druglike/drugbank-0468.xyz | 39 +++++ .../druglike/drugbank-0469.xyz | 69 +++++++++ .../druglike/drugbank-0472.xyz | 25 +++ .../druglike/drugbank-0480.xyz | 37 +++++ .../druglike/drugbank-0483.xyz | 39 +++++ .../druglike/drugbank-0485.xyz | 46 ++++++ .../druglike/drugbank-0486.xyz | 50 ++++++ .../druglike/drugbank-0488.xyz | 46 ++++++ .../druglike/drugbank-0490.xyz | 39 +++++ .../druglike/drugbank-0491.xyz | 62 ++++++++ .../druglike/drugbank-0492.xyz | 34 +++++ .../druglike/drugbank-0493.xyz | 36 +++++ .../druglike/drugbank-0494.xyz | 50 ++++++ .../druglike/drugbank-0495.xyz | 28 ++++ .../druglike/drugbank-0498.xyz | 52 +++++++ .../druglike/drugbank-0500.xyz | 45 ++++++ .../druglike/drugbank-0503.xyz | 51 +++++++ .../druglike/drugbank-0506.xyz | 58 +++++++ .../druglike/drugbank-0507.xyz | 28 ++++ .../druglike/drugbank-0510.xyz | 89 +++++++++++ .../druglike/drugbank-0512.xyz | 44 ++++++ .../druglike/drugbank-0513.xyz | 38 +++++ .../druglike/drugbank-0514.xyz | 36 +++++ .../druglike/drugbank-0515.xyz | 23 +++ .../druglike/drugbank-0517.xyz | 29 ++++ .../druglike/drugbank-0519.xyz | 58 +++++++ .../druglike/drugbank-0521.xyz | 83 ++++++++++ .../druglike/drugbank-0523.xyz | 29 ++++ .../druglike/drugbank-0524.xyz | 25 +++ .../druglike/drugbank-0525.xyz | 50 ++++++ .../druglike/drugbank-0526.xyz | 77 ++++++++++ .../druglike/drugbank-0527.xyz | 61 ++++++++ .../druglike/drugbank-0529.xyz | 76 ++++++++++ .../druglike/drugbank-0531.xyz | 33 ++++ .../druglike/drugbank-0533.xyz | 31 ++++ .../druglike/drugbank-0534.xyz | 24 +++ .../druglike/drugbank-0535.xyz | 46 ++++++ .../druglike/drugbank-0536.xyz | 35 +++++ .../druglike/drugbank-0537.xyz | 54 +++++++ .../druglike/drugbank-0538.xyz | 29 ++++ .../druglike/drugbank-0539.xyz | 33 ++++ .../druglike/drugbank-0540.xyz | 60 ++++++++ .../druglike/drugbank-0542.xyz | 42 ++++++ .../druglike/drugbank-0544.xyz | 32 ++++ .../druglike/drugbank-0546.xyz | 55 +++++++ .../druglike/drugbank-0547.xyz | 55 +++++++ .../druglike/drugbank-0548.xyz | 55 +++++++ .../druglike/drugbank-0549.xyz | 55 +++++++ .../druglike/drugbank-0550.xyz | 26 ++++ .../druglike/drugbank-0551.xyz | 26 ++++ .../druglike/drugbank-0552.xyz | 78 ++++++++++ .../druglike/drugbank-0556.xyz | 64 ++++++++ .../druglike/drugbank-0557.xyz | 59 ++++++++ .../druglike/drugbank-0558.xyz | 46 ++++++ .../druglike/drugbank-0559.xyz | 40 +++++ .../druglike/drugbank-0560.xyz | 49 ++++++ .../druglike/drugbank-0562.xyz | 43 ++++++ .../druglike/drugbank-0563.xyz | 31 ++++ .../druglike/drugbank-0564.xyz | 45 ++++++ .../druglike/drugbank-0565.xyz | 55 +++++++ .../druglike/drugbank-0568.xyz | 34 +++++ .../druglike/drugbank-0569.xyz | 38 +++++ .../druglike/drugbank-0570.xyz | 33 ++++ .../druglike/drugbank-0572.xyz | 50 ++++++ .../druglike/drugbank-0575.xyz | 62 ++++++++ .../druglike/drugbank-0576.xyz | 26 ++++ .../druglike/drugbank-0577.xyz | 33 ++++ .../druglike/drugbank-0578.xyz | 96 ++++++++++++ .../druglike/drugbank-0579.xyz | 31 ++++ .../druglike/drugbank-0582.xyz | 30 ++++ .../druglike/drugbank-0584.xyz | 27 ++++ .../druglike/drugbank-0586.xyz | 69 +++++++++ .../druglike/drugbank-0591.xyz | 47 ++++++ .../druglike/drugbank-0593.xyz | 59 ++++++++ .../druglike/drugbank-0596.xyz | 34 +++++ .../druglike/drugbank-0598.xyz | 25 +++ .../druglike/drugbank-0599.xyz | 29 ++++ .../druglike/drugbank-0600.xyz | 22 +++ .../druglike/drugbank-0601.xyz | 20 +++ .../druglike/drugbank-0603.xyz | 49 ++++++ .../druglike/drugbank-0604.xyz | 56 +++++++ .../druglike/drugbank-0606.xyz | 56 +++++++ .../druglike/drugbank-0611.xyz | 41 +++++ .../druglike/drugbank-0612.xyz | 43 ++++++ .../druglike/drugbank-0613.xyz | 44 ++++++ .../druglike/drugbank-0614.xyz | 97 ++++++++++++ .../druglike/drugbank-0617.xyz | 37 +++++ .../druglike/drugbank-0618.xyz | 66 ++++++++ .../druglike/drugbank-0619.xyz | 66 ++++++++ .../druglike/drugbank-0621.xyz | 30 ++++ .../druglike/drugbank-0627.xyz | 64 ++++++++ .../druglike/drugbank-0629.xyz | 30 ++++ .../druglike/drugbank-0631.xyz | 27 ++++ .../druglike/drugbank-0632.xyz | 27 ++++ .../druglike/drugbank-0633.xyz | 27 ++++ .../druglike/drugbank-0634.xyz | 27 ++++ .../druglike/drugbank-0637.xyz | 40 +++++ .../druglike/drugbank-0639.xyz | 52 +++++++ .../druglike/drugbank-0640.xyz | 48 ++++++ .../druglike/drugbank-0642.xyz | 63 ++++++++ .../druglike/drugbank-0644.xyz | 11 ++ .../druglike/drugbank-0645.xyz | 31 ++++ .../druglike/drugbank-0646.xyz | 33 ++++ .../druglike/drugbank-0649.xyz | 43 ++++++ .../druglike/drugbank-0650.xyz | 69 +++++++++ .../druglike/drugbank-0653.xyz | 76 ++++++++++ .../druglike/drugbank-0656.xyz | 32 ++++ .../druglike/drugbank-0657.xyz | 23 +++ .../druglike/drugbank-0658.xyz | 59 ++++++++ .../druglike/drugbank-0660.xyz | 49 ++++++ .../druglike/drugbank-0662.xyz | 35 +++++ .../druglike/drugbank-0664.xyz | 44 ++++++ .../druglike/drugbank-0667.xyz | 31 ++++ .../druglike/drugbank-0668.xyz | 67 +++++++++ .../druglike/drugbank-0669.xyz | 56 +++++++ .../druglike/drugbank-0672.xyz | 45 ++++++ .../druglike/drugbank-0673.xyz | 45 ++++++ .../druglike/drugbank-0674.xyz | 18 +++ .../druglike/drugbank-0675.xyz | 36 +++++ .../druglike/drugbank-0676.xyz | 69 +++++++++ .../druglike/drugbank-0678.xyz | 52 +++++++ .../druglike/drugbank-0679.xyz | 30 ++++ .../druglike/drugbank-0680.xyz | 23 +++ .../druglike/drugbank-0681.xyz | 39 +++++ .../druglike/drugbank-0684.xyz | 33 ++++ .../druglike/drugbank-0685.xyz | 78 ++++++++++ .../druglike/drugbank-0686.xyz | 19 +++ .../druglike/drugbank-0688.xyz | 41 +++++ .../druglike/drugbank-0689.xyz | 76 ++++++++++ .../druglike/drugbank-0690.xyz | 60 ++++++++ .../druglike/drugbank-0691.xyz | 59 ++++++++ .../druglike/drugbank-0692.xyz | 40 +++++ .../druglike/drugbank-0693.xyz | 42 ++++++ .../druglike/drugbank-0694.xyz | 40 +++++ .../druglike/drugbank-0697.xyz | 71 +++++++++ .../druglike/drugbank-0699.xyz | 30 ++++ .../druglike/drugbank-0700.xyz | 42 ++++++ .../druglike/drugbank-0701.xyz | 42 ++++++ .../druglike/drugbank-0704.xyz | 38 +++++ .../druglike/drugbank-0705.xyz | 78 ++++++++++ .../druglike/drugbank-0706.xyz | 48 ++++++ .../druglike/drugbank-0708.xyz | 48 ++++++ .../druglike/drugbank-0709.xyz | 42 ++++++ .../druglike/drugbank-0710.xyz | 43 ++++++ .../druglike/drugbank-0711.xyz | 51 +++++++ .../druglike/drugbank-0712.xyz | 66 ++++++++ .../druglike/drugbank-0713.xyz | 42 ++++++ .../druglike/drugbank-0714.xyz | 32 ++++ .../druglike/drugbank-0715.xyz | 24 +++ .../druglike/drugbank-0716.xyz | 42 ++++++ .../druglike/drugbank-0717.xyz | 48 ++++++ .../druglike/drugbank-0718.xyz | 39 +++++ .../druglike/drugbank-0719.xyz | 23 +++ .../druglike/drugbank-0722.xyz | 31 ++++ .../druglike/drugbank-0723.xyz | 70 +++++++++ .../druglike/drugbank-0724.xyz | 37 +++++ .../druglike/drugbank-0727.xyz | 40 +++++ .../druglike/drugbank-0728.xyz | 51 +++++++ .../druglike/drugbank-0729.xyz | 52 +++++++ .../druglike/drugbank-0730.xyz | 33 ++++ .../druglike/drugbank-0731.xyz | 11 ++ .../druglike/drugbank-0732.xyz | 35 +++++ .../druglike/drugbank-0735.xyz | 35 +++++ .../druglike/drugbank-0736.xyz | 33 ++++ .../druglike/drugbank-0738.xyz | 43 ++++++ .../druglike/drugbank-0741.xyz | 62 ++++++++ .../druglike/drugbank-0744.xyz | 26 ++++ .../druglike/drugbank-0746.xyz | 81 ++++++++++ .../druglike/drugbank-0747.xyz | 45 ++++++ .../druglike/drugbank-0748.xyz | 38 +++++ .../druglike/drugbank-0751.xyz | 62 ++++++++ .../druglike/drugbank-0752.xyz | 62 ++++++++ .../druglike/drugbank-0753.xyz | 62 ++++++++ .../druglike/drugbank-0754.xyz | 62 ++++++++ .../druglike/drugbank-0755.xyz | 56 +++++++ .../druglike/drugbank-0756.xyz | 27 ++++ .../druglike/drugbank-0759.xyz | 35 +++++ .../druglike/drugbank-0760.xyz | 40 +++++ .../druglike/drugbank-0761.xyz | 57 +++++++ .../druglike/drugbank-0762.xyz | 33 ++++ .../druglike/drugbank-0764.xyz | 39 +++++ .../druglike/drugbank-0765.xyz | 31 ++++ .../druglike/drugbank-0769.xyz | 41 +++++ .../druglike/drugbank-0770.xyz | 35 +++++ .../druglike/drugbank-0771.xyz | 82 ++++++++++ .../druglike/drugbank-0773.xyz | 48 ++++++ .../druglike/drugbank-0774.xyz | 26 ++++ .../druglike/drugbank-0775.xyz | 32 ++++ .../druglike/drugbank-0776.xyz | 49 ++++++ .../druglike/drugbank-0780.xyz | 59 ++++++++ .../druglike/drugbank-0782.xyz | 34 +++++ .../druglike/drugbank-0783.xyz | 35 +++++ .../druglike/drugbank-0788.xyz | 77 ++++++++++ .../druglike/drugbank-0789.xyz | 105 +++++++++++++ .../druglike/drugbank-0791.xyz | 57 +++++++ .../druglike/drugbank-0794.xyz | 22 +++ .../druglike/drugbank-0795.xyz | 81 ++++++++++ .../druglike/drugbank-0796.xyz | 90 +++++++++++ .../druglike/drugbank-0797.xyz | 50 ++++++ .../druglike/drugbank-0798.xyz | 33 ++++ .../druglike/drugbank-0799.xyz | 25 +++ .../druglike/drugbank-0800.xyz | 42 ++++++ .../druglike/drugbank-0801.xyz | 60 ++++++++ .../druglike/drugbank-0802.xyz | 82 ++++++++++ .../druglike/drugbank-0803.xyz | 53 +++++++ .../druglike/drugbank-0805.xyz | 38 +++++ .../druglike/drugbank-0807.xyz | 43 ++++++ .../druglike/drugbank-0813.xyz | 48 ++++++ .../druglike/drugbank-0816.xyz | 32 ++++ .../druglike/drugbank-0817.xyz | 53 +++++++ .../druglike/drugbank-0820.xyz | 48 ++++++ .../druglike/drugbank-0828.xyz | 25 +++ .../druglike/drugbank-0829.xyz | 29 ++++ .../druglike/drugbank-0831.xyz | 33 ++++ .../druglike/drugbank-0832.xyz | 33 ++++ .../druglike/drugbank-0833.xyz | 33 ++++ .../druglike/drugbank-0841.xyz | 58 +++++++ .../druglike/drugbank-0846.xyz | 44 ++++++ .../druglike/drugbank-0850.xyz | 46 ++++++ .../druglike/drugbank-0852.xyz | 56 +++++++ .../druglike/drugbank-0855.xyz | 44 ++++++ .../druglike/drugbank-0860.xyz | 52 +++++++ .../druglike/drugbank-0862.xyz | 61 ++++++++ .../druglike/drugbank-0864.xyz | 55 +++++++ .../druglike/drugbank-0866.xyz | 56 +++++++ .../druglike/drugbank-0868.xyz | 37 +++++ .../druglike/drugbank-0869.xyz | 38 +++++ .../druglike/drugbank-0871.xyz | 71 +++++++++ .../druglike/drugbank-0872.xyz | 45 ++++++ .../druglike/drugbank-0873.xyz | 31 ++++ .../druglike/drugbank-0875.xyz | 44 ++++++ .../druglike/drugbank-0876.xyz | 65 ++++++++ .../druglike/drugbank-0878.xyz | 54 +++++++ .../druglike/drugbank-0879.xyz | 90 +++++++++++ .../druglike/drugbank-0881.xyz | 54 +++++++ .../druglike/drugbank-0884.xyz | 34 +++++ .../druglike/drugbank-0885.xyz | 35 +++++ .../druglike/drugbank-0889.xyz | 54 +++++++ .../druglike/drugbank-0894.xyz | 28 ++++ .../druglike/drugbank-0895.xyz | 51 +++++++ .../druglike/drugbank-0896.xyz | 62 ++++++++ .../druglike/drugbank-0901.xyz | 48 ++++++ .../druglike/drugbank-0903.xyz | 14 ++ .../druglike/drugbank-0904.xyz | 14 ++ .../druglike/drugbank-0905.xyz | 51 +++++++ .../druglike/drugbank-0907.xyz | 65 ++++++++ .../druglike/drugbank-0908.xyz | 43 ++++++ .../druglike/drugbank-0910.xyz | 35 +++++ .../druglike/drugbank-0913.xyz | 56 +++++++ .../druglike/drugbank-0914.xyz | 52 +++++++ .../druglike/drugbank-0915.xyz | 101 +++++++++++++ .../druglike/drugbank-0917.xyz | 27 ++++ .../druglike/drugbank-0922.xyz | 59 ++++++++ .../druglike/drugbank-0923.xyz | 42 ++++++ .../druglike/drugbank-0926.xyz | 63 ++++++++ .../druglike/drugbank-0928.xyz | 32 ++++ .../druglike/drugbank-0929.xyz | 34 +++++ .../druglike/drugbank-0931.xyz | 50 ++++++ .../druglike/drugbank-0933.xyz | 46 ++++++ .../druglike/drugbank-0936.xyz | 30 ++++ .../druglike/drugbank-0939.xyz | 33 ++++ .../druglike/drugbank-0942.xyz | 51 +++++++ .../druglike/drugbank-0943.xyz | 22 +++ .../druglike/drugbank-0944.xyz | 38 +++++ .../druglike/drugbank-0946.xyz | 45 ++++++ .../druglike/drugbank-0948.xyz | 39 +++++ .../druglike/drugbank-0949.xyz | 39 +++++ .../druglike/drugbank-0950.xyz | 54 +++++++ .../druglike/drugbank-0951.xyz | 27 ++++ .../druglike/drugbank-0952.xyz | 43 ++++++ .../druglike/drugbank-0955.xyz | 73 +++++++++ .../druglike/drugbank-0966.xyz | 63 ++++++++ .../druglike/drugbank-0968.xyz | 54 +++++++ .../druglike/drugbank-0969.xyz | 54 +++++++ .../druglike/drugbank-0970.xyz | 54 +++++++ .../druglike/drugbank-0971.xyz | 54 +++++++ .../druglike/drugbank-0972.xyz | 36 +++++ .../druglike/drugbank-0973.xyz | 31 ++++ .../druglike/drugbank-0974.xyz | 33 ++++ .../druglike/drugbank-0975.xyz | 38 +++++ .../druglike/drugbank-0976.xyz | 35 +++++ .../druglike/drugbank-0977.xyz | 51 +++++++ .../druglike/drugbank-0978.xyz | 52 +++++++ .../druglike/drugbank-0980.xyz | 29 ++++ .../druglike/drugbank-0981.xyz | 31 ++++ .../druglike/drugbank-0982.xyz | 45 ++++++ .../druglike/drugbank-0983.xyz | 28 ++++ .../druglike/drugbank-0984.xyz | 61 ++++++++ .../druglike/drugbank-0987.xyz | 54 +++++++ .../druglike/drugbank-0989.xyz | 56 +++++++ .../druglike/drugbank-0990.xyz | 120 +++++++++++++++ .../druglike/drugbank-0991.xyz | 31 ++++ .../druglike/drugbank-0993.xyz | 54 +++++++ .../druglike/drugbank-0995.xyz | 57 +++++++ .../druglike/drugbank-0996.xyz | 61 ++++++++ .../druglike/drugbank-0997.xyz | 61 ++++++++ .../druglike/drugbank-0998.xyz | 61 ++++++++ .../druglike/drugbank-0999.xyz | 61 ++++++++ .../druglike/drugbank-1000.xyz | 23 +++ .../druglike/drugbank-1005.xyz | 43 ++++++ .../druglike/drugbank-1007.xyz | 59 ++++++++ .../druglike/drugbank-1008.xyz | 89 +++++++++++ .../druglike/drugbank-1009.xyz | 22 +++ .../druglike/drugbank-1011.xyz | 36 +++++ .../druglike/drugbank-1012.xyz | 46 ++++++ .../druglike/drugbank-1013.xyz | 46 ++++++ .../druglike/drugbank-1014.xyz | 46 ++++++ .../druglike/drugbank-1015.xyz | 25 +++ .../druglike/drugbank-1016.xyz | 31 ++++ .../druglike/drugbank-1017.xyz | 56 +++++++ .../druglike/drugbank-1019.xyz | 56 +++++++ .../druglike/drugbank-1020.xyz | 28 ++++ .../druglike/drugbank-1021.xyz | 75 +++++++++ .../druglike/drugbank-1022.xyz | 33 ++++ .../druglike/drugbank-1023.xyz | 29 ++++ .../druglike/drugbank-1024.xyz | 17 +++ .../druglike/drugbank-1025.xyz | 50 ++++++ .../druglike/drugbank-1030.xyz | 32 ++++ .../druglike/drugbank-1035.xyz | 25 +++ .../druglike/drugbank-1036.xyz | 28 ++++ .../druglike/drugbank-1038.xyz | 33 ++++ .../druglike/drugbank-1039.xyz | 44 ++++++ .../druglike/drugbank-1042.xyz | 70 +++++++++ .../druglike/drugbank-1046.xyz | 34 +++++ .../druglike/drugbank-1050.xyz | 96 ++++++++++++ .../druglike/drugbank-1058.xyz | 45 ++++++ .../druglike/drugbank-1059.xyz | 49 ++++++ .../druglike/drugbank-1061.xyz | 21 +++ .../druglike/drugbank-1062.xyz | 36 +++++ .../druglike/drugbank-1065.xyz | 50 ++++++ .../druglike/drugbank-1066.xyz | 46 ++++++ .../druglike/drugbank-1067.xyz | 41 +++++ .../druglike/drugbank-1068.xyz | 41 +++++ .../druglike/drugbank-1069.xyz | 40 +++++ .../druglike/drugbank-1074.xyz | 27 ++++ .../druglike/drugbank-1077.xyz | 28 ++++ .../druglike/drugbank-1079.xyz | 51 +++++++ .../druglike/drugbank-1080.xyz | 26 ++++ .../druglike/drugbank-1081.xyz | 26 ++++ .../druglike/drugbank-1082.xyz | 42 ++++++ .../druglike/drugbank-1083.xyz | 72 +++++++++ .../druglike/drugbank-1084.xyz | 14 ++ .../druglike/drugbank-1085.xyz | 27 ++++ .../druglike/drugbank-1086.xyz | 41 +++++ .../druglike/drugbank-1087.xyz | 71 +++++++++ .../druglike/drugbank-1088.xyz | 17 +++ .../druglike/drugbank-1089.xyz | 30 ++++ .../druglike/drugbank-1091.xyz | 16 ++ .../druglike/drugbank-1092.xyz | 15 ++ .../druglike/drugbank-1093.xyz | 67 +++++++++ .../druglike/drugbank-1094.xyz | 70 +++++++++ .../druglike/drugbank-1095.xyz | 21 +++ .../druglike/drugbank-1096.xyz | 17 +++ .../druglike/drugbank-1097.xyz | 10 ++ .../druglike/drugbank-1098.xyz | 56 +++++++ .../druglike/drugbank-1099.xyz | 27 ++++ .../druglike/drugbank-1101.xyz | 14 ++ .../druglike/drugbank-1102.xyz | 47 ++++++ .../druglike/drugbank-1104.xyz | 31 ++++ .../druglike/drugbank-1106.xyz | 47 ++++++ .../druglike/drugbank-1109.xyz | 44 ++++++ .../druglike/drugbank-1111.xyz | 46 ++++++ .../druglike/drugbank-1113.xyz | 28 ++++ .../druglike/drugbank-1116.xyz | 52 +++++++ .../druglike/drugbank-1117.xyz | 62 ++++++++ .../druglike/drugbank-1123.xyz | 41 +++++ .../druglike/drugbank-1126.xyz | 71 +++++++++ .../druglike/drugbank-1129.xyz | 53 +++++++ .../druglike/drugbank-1137.xyz | 59 ++++++++ .../druglike/drugbank-1139.xyz | 30 ++++ .../druglike/drugbank-1141.xyz | 37 +++++ .../druglike/drugbank-1144.xyz | 19 +++ .../druglike/drugbank-1145.xyz | 19 +++ .../druglike/drugbank-1146.xyz | 104 +++++++++++++ .../druglike/drugbank-1148.xyz | 59 ++++++++ .../druglike/drugbank-1149.xyz | 76 ++++++++++ .../druglike/drugbank-1153.xyz | 42 ++++++ .../druglike/drugbank-1158.xyz | 64 ++++++++ .../druglike/drugbank-1159.xyz | 48 ++++++ .../druglike/drugbank-1160.xyz | 41 +++++ .../druglike/drugbank-1163.xyz | 57 +++++++ .../druglike/drugbank-1166.xyz | 48 ++++++ .../druglike/drugbank-1168.xyz | 38 +++++ .../druglike/drugbank-1173.xyz | 38 +++++ .../druglike/drugbank-1174.xyz | 28 ++++ .../druglike/drugbank-1175.xyz | 62 ++++++++ .../druglike/drugbank-1178.xyz | 65 ++++++++ .../druglike/drugbank-1183.xyz | 71 +++++++++ .../druglike/drugbank-1184.xyz | 52 +++++++ .../druglike/drugbank-1185.xyz | 76 ++++++++++ .../druglike/drugbank-1186.xyz | 58 +++++++ .../druglike/drugbank-1193.xyz | 37 +++++ .../druglike/drugbank-1194.xyz | 51 +++++++ .../druglike/drugbank-1195.xyz | 61 ++++++++ .../druglike/drugbank-1196.xyz | 53 +++++++ .../druglike/drugbank-1200.xyz | 15 ++ .../druglike/drugbank-1202.xyz | 62 ++++++++ .../druglike/drugbank-1203.xyz | 46 ++++++ .../druglike/drugbank-1204.xyz | 44 ++++++ .../druglike/drugbank-1205.xyz | 44 ++++++ .../druglike/drugbank-1206.xyz | 89 +++++++++++ .../druglike/drugbank-1207.xyz | 84 +++++++++++ .../druglike/drugbank-1208.xyz | 24 +++ .../druglike/drugbank-1209.xyz | 46 ++++++ .../druglike/drugbank-1210.xyz | 38 +++++ .../druglike/drugbank-1211.xyz | 69 +++++++++ .../druglike/drugbank-1213.xyz | 31 ++++ .../druglike/drugbank-1214.xyz | 28 ++++ .../druglike/drugbank-1216.xyz | 54 +++++++ .../druglike/drugbank-1217.xyz | 32 ++++ .../druglike/drugbank-1218.xyz | 32 ++++ .../druglike/drugbank-1219.xyz | 49 ++++++ .../druglike/drugbank-1220.xyz | 55 +++++++ .../druglike/drugbank-1221.xyz | 34 +++++ .../druglike/drugbank-1224.xyz | 58 +++++++ .../druglike/drugbank-1225.xyz | 58 +++++++ .../druglike/drugbank-1228.xyz | 51 +++++++ .../druglike/drugbank-1232.xyz | 62 ++++++++ .../druglike/drugbank-1233.xyz | 33 ++++ .../druglike/drugbank-1234.xyz | 33 ++++ .../druglike/drugbank-1235.xyz | 46 ++++++ .../druglike/drugbank-1237.xyz | 18 +++ .../druglike/drugbank-1239.xyz | 51 +++++++ .../druglike/drugbank-1240.xyz | 25 +++ .../druglike/drugbank-1241.xyz | 70 +++++++++ .../druglike/drugbank-1243.xyz | 73 +++++++++ .../druglike/drugbank-1250.xyz | 35 +++++ .../druglike/drugbank-1252.xyz | 105 +++++++++++++ .../druglike/drugbank-1253.xyz | 104 +++++++++++++ .../druglike/drugbank-1254.xyz | 60 ++++++++ .../druglike/drugbank-1257.xyz | 26 ++++ .../druglike/drugbank-1260.xyz | 30 ++++ .../druglike/drugbank-1261.xyz | 67 +++++++++ .../druglike/drugbank-1262.xyz | 43 ++++++ .../druglike/drugbank-1268.xyz | 19 +++ .../druglike/drugbank-1270.xyz | 41 +++++ .../druglike/drugbank-1271.xyz | 41 +++++ .../druglike/drugbank-1273.xyz | 48 ++++++ .../druglike/drugbank-1274.xyz | 48 ++++++ .../druglike/drugbank-1276.xyz | 39 +++++ .../druglike/drugbank-1277.xyz | 39 +++++ .../druglike/drugbank-1278.xyz | 77 ++++++++++ .../druglike/drugbank-1279.xyz | 55 +++++++ .../druglike/drugbank-1280.xyz | 58 +++++++ .../druglike/drugbank-1282.xyz | 61 ++++++++ .../druglike/drugbank-1283.xyz | 56 +++++++ .../druglike/drugbank-1286.xyz | 99 ++++++++++++ .../druglike/drugbank-1288.xyz | 59 ++++++++ .../druglike/drugbank-1289.xyz | 68 +++++++++ .../druglike/drugbank-1290.xyz | 121 +++++++++++++++ .../druglike/drugbank-1291.xyz | 21 +++ .../druglike/drugbank-1295.xyz | 39 +++++ .../druglike/drugbank-1296.xyz | 20 +++ .../druglike/drugbank-1298.xyz | 48 ++++++ .../druglike/drugbank-1301.xyz | 57 +++++++ .../druglike/drugbank-1302.xyz | 43 ++++++ .../druglike/drugbank-1304.xyz | 65 ++++++++ .../druglike/drugbank-1305.xyz | 44 ++++++ .../druglike/drugbank-1306.xyz | 60 ++++++++ .../druglike/drugbank-1308.xyz | 45 ++++++ .../druglike/drugbank-1313.xyz | 50 ++++++ .../druglike/drugbank-1315.xyz | 20 +++ .../druglike/drugbank-1316.xyz | 79 ++++++++++ .../druglike/drugbank-1317.xyz | 33 ++++ .../druglike/drugbank-1330.xyz | 47 ++++++ .../druglike/drugbank-1332.xyz | 44 ++++++ .../druglike/drugbank-1335.xyz | 53 +++++++ .../druglike/drugbank-1336.xyz | 64 ++++++++ .../druglike/drugbank-1337.xyz | 71 +++++++++ .../druglike/drugbank-1338.xyz | 68 +++++++++ .../druglike/drugbank-1339.xyz | 104 +++++++++++++ .../druglike/drugbank-1346.xyz | 41 +++++ .../druglike/drugbank-1347.xyz | 35 +++++ .../druglike/drugbank-1351.xyz | 50 ++++++ .../druglike/drugbank-1352.xyz | 62 ++++++++ .../druglike/drugbank-1353.xyz | 33 ++++ .../druglike/drugbank-1354.xyz | 46 ++++++ .../druglike/drugbank-1355.xyz | 46 ++++++ .../druglike/drugbank-1356.xyz | 77 ++++++++++ .../druglike/drugbank-1357.xyz | 50 ++++++ .../druglike/drugbank-1358.xyz | 41 +++++ .../druglike/drugbank-1363.xyz | 31 ++++ .../druglike/drugbank-1365.xyz | 58 +++++++ .../druglike/drugbank-1366.xyz | 51 +++++++ .../druglike/drugbank-1370.xyz | 48 ++++++ .../druglike/drugbank-1371.xyz | 94 ++++++++++++ .../druglike/drugbank-1376.xyz | 67 +++++++++ .../druglike/drugbank-1389.xyz | 43 ++++++ .../druglike/drugbank-1390.xyz | 53 +++++++ .../druglike/drugbank-1391.xyz | 39 +++++ .../druglike/drugbank-1392.xyz | 64 ++++++++ .../druglike/drugbank-1396.xyz | 74 +++++++++ .../druglike/drugbank-1397.xyz | 74 +++++++++ .../druglike/drugbank-1398.xyz | 56 +++++++ .../druglike/drugbank-1399.xyz | 56 +++++++ .../druglike/drugbank-1401.xyz | 72 +++++++++ .../druglike/drugbank-1402.xyz | 48 ++++++ .../druglike/drugbank-1403.xyz | 45 ++++++ .../druglike/drugbank-1404.xyz | 26 ++++ .../druglike/drugbank-1405.xyz | 59 ++++++++ .../druglike/drugbank-1407.xyz | 45 ++++++ .../druglike/drugbank-1409.xyz | 30 ++++ .../druglike/drugbank-1412.xyz | 106 +++++++++++++ .../druglike/drugbank-1413.xyz | 106 +++++++++++++ .../druglike/drugbank-1414.xyz | 106 +++++++++++++ .../druglike/drugbank-1415.xyz | 106 +++++++++++++ .../druglike/drugbank-1419.xyz | 23 +++ .../druglike/drugbank-1420.xyz | 37 +++++ .../druglike/drugbank-1421.xyz | 40 +++++ .../druglike/drugbank-1422.xyz | 50 ++++++ .../druglike/drugbank-1423.xyz | 59 ++++++++ .../druglike/drugbank-1424.xyz | 23 +++ .../druglike/drugbank-1431.xyz | 46 ++++++ .../druglike/drugbank-1432.xyz | 47 ++++++ .../druglike/drugbank-1442.xyz | 38 +++++ .../druglike/drugbank-1449.xyz | 47 ++++++ .../druglike/drugbank-1450.xyz | 22 +++ .../druglike/drugbank-1451.xyz | 65 ++++++++ .../druglike/drugbank-1452.xyz | 38 +++++ .../druglike/drugbank-1453.xyz | 35 +++++ .../druglike/drugbank-1454.xyz | 35 +++++ .../druglike/drugbank-1458.xyz | 28 ++++ .../druglike/drugbank-1459.xyz | 32 ++++ .../druglike/drugbank-1460.xyz | 32 ++++ .../druglike/drugbank-1464.xyz | 67 +++++++++ .../druglike/drugbank-1465.xyz | 79 ++++++++++ .../druglike/drugbank-1466.xyz | 70 +++++++++ .../druglike/drugbank-1467.xyz | 66 ++++++++ .../druglike/drugbank-1470.xyz | 20 +++ .../druglike/drugbank-1471.xyz | 30 ++++ .../druglike/drugbank-1474.xyz | 47 ++++++ .../druglike/drugbank-1476.xyz | 20 +++ .../druglike/drugbank-1477.xyz | 79 ++++++++++ .../druglike/drugbank-1478.xyz | 79 ++++++++++ .../druglike/drugbank-1479.xyz | 35 +++++ .../druglike/drugbank-1485.xyz | 32 ++++ .../druglike/drugbank-1486.xyz | 42 ++++++ .../druglike/drugbank-1489.xyz | 41 +++++ .../druglike/drugbank-1491.xyz | 40 +++++ .../druglike/drugbank-1492.xyz | 40 +++++ .../druglike/drugbank-1495.xyz | 134 +++++++++++++++++ .../druglike/drugbank-1498.xyz | 41 +++++ .../druglike/drugbank-1500.xyz | 72 +++++++++ .../druglike/drugbank-1504.xyz | 26 ++++ .../druglike/drugbank-1505.xyz | 49 ++++++ .../druglike/drugbank-1508.xyz | 50 ++++++ .../druglike/drugbank-1511.xyz | 11 ++ .../druglike/drugbank-1512.xyz | 56 +++++++ .../druglike/drugbank-1513.xyz | 53 +++++++ .../druglike/drugbank-1514.xyz | 26 ++++ .../druglike/drugbank-1515.xyz | 35 +++++ .../druglike/drugbank-1516.xyz | 53 +++++++ .../druglike/drugbank-1517.xyz | 50 ++++++ .../druglike/drugbank-1518.xyz | 50 ++++++ .../druglike/drugbank-1519.xyz | 16 ++ .../druglike/drugbank-1520.xyz | 51 +++++++ .../druglike/drugbank-1521.xyz | 52 +++++++ .../druglike/drugbank-1522.xyz | 47 ++++++ .../druglike/drugbank-1523.xyz | 47 ++++++ .../druglike/drugbank-1524.xyz | 47 ++++++ .../druglike/drugbank-1525.xyz | 47 ++++++ .../druglike/drugbank-1526.xyz | 47 ++++++ .../druglike/drugbank-1527.xyz | 16 ++ .../druglike/drugbank-1530.xyz | 27 ++++ .../druglike/drugbank-1531.xyz | 18 +++ .../druglike/drugbank-1532.xyz | 60 ++++++++ .../druglike/drugbank-1533.xyz | 60 ++++++++ .../druglike/drugbank-1534.xyz | 19 +++ .../druglike/drugbank-1536.xyz | 72 +++++++++ .../druglike/drugbank-1542.xyz | 73 +++++++++ .../druglike/drugbank-1543.xyz | 59 ++++++++ .../druglike/drugbank-1544.xyz | 59 ++++++++ .../druglike/drugbank-1545.xyz | 49 ++++++ .../druglike/drugbank-1546.xyz | 30 ++++ .../druglike/drugbank-1549.xyz | 121 +++++++++++++++ .../druglike/drugbank-1551.xyz | 49 ++++++ .../druglike/drugbank-1552.xyz | 64 ++++++++ .../druglike/drugbank-1553.xyz | 52 +++++++ .../druglike/drugbank-1555.xyz | 45 ++++++ .../druglike/drugbank-1556.xyz | 48 ++++++ .../druglike/drugbank-1558.xyz | 40 +++++ .../druglike/drugbank-1560.xyz | 42 ++++++ .../tripeptide-000.ipt_optimization.xyz | 60 ++++++++ .../tripeptide-001.ipt_optimization.xyz | 56 +++++++ .../tripeptide-002.ipt_optimization.xyz | 54 +++++++ .../tripeptide-003.ipt_optimization.xyz | 50 ++++++ .../tripeptide-004.ipt_optimization.xyz | 63 ++++++++ .../tripeptide-005.ipt_optimization.xyz | 60 ++++++++ .../tripeptide-006.ipt_optimization.xyz | 53 +++++++ .../tripeptide-007.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-008.ipt_optimization.xyz | 44 ++++++ .../tripeptide-009.ipt_optimization.xyz | 49 ++++++ .../tripeptide-010.ipt_optimization.xyz | 68 +++++++++ .../tripeptide-011.ipt_optimization.xyz | 54 +++++++ .../tripeptide-012.ipt_optimization.xyz | 54 +++++++ .../tripeptide-013.ipt_optimization.xyz | 48 ++++++ .../tripeptide-014.ipt_optimization.xyz | 43 ++++++ .../tripeptide-015.ipt_optimization.xyz | 57 +++++++ .../tripeptide-016.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-017.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-018.ipt_optimization.xyz | 57 +++++++ .../tripeptide-019.ipt_optimization.xyz | 52 +++++++ .../tripeptide-020.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-021.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-022.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-023.ipt_optimization.xyz | 57 +++++++ .../tripeptide-024.ipt_optimization.xyz | 56 +++++++ .../tripeptide-025.ipt_optimization.xyz | 48 ++++++ .../tripeptide-026.ipt_optimization.xyz | 63 ++++++++ .../tripeptide-027.ipt_optimization.xyz | 54 +++++++ .../tripeptide-028.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-029.ipt_optimization.xyz | 52 +++++++ .../tripeptide-030.ipt_optimization.xyz | 49 ++++++ .../tripeptide-031.ipt_optimization.xyz | 63 ++++++++ .../tripeptide-032.ipt_optimization.xyz | 54 +++++++ .../tripeptide-033.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-034.ipt_optimization.xyz | 43 ++++++ .../tripeptide-035.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-036.ipt_optimization.xyz | 64 ++++++++ .../tripeptide-037.ipt_optimization.xyz | 39 +++++ .../tripeptide-038.ipt_optimization.xyz | 48 ++++++ .../tripeptide-039.ipt_optimization.xyz | 53 +++++++ .../tripeptide-040.ipt_optimization.xyz | 46 ++++++ .../tripeptide-041.ipt_optimization.xyz | 42 ++++++ .../tripeptide-042.ipt_optimization.xyz | 54 +++++++ .../tripeptide-043.ipt_optimization.xyz | 49 ++++++ .../tripeptide-044.ipt_optimization.xyz | 56 +++++++ .../tripeptide-045.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-046.ipt_optimization.xyz | 53 +++++++ .../tripeptide-047.ipt_optimization.xyz | 57 +++++++ .../tripeptide-048.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-049.ipt_optimization.xyz | 66 ++++++++ .../tripeptide-050.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-051.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-052.ipt_optimization.xyz | 50 ++++++ .../tripeptide-053.ipt_optimization.xyz | 46 ++++++ .../tripeptide-054.ipt_optimization.xyz | 54 +++++++ .../tripeptide-055.ipt_optimization.xyz | 45 ++++++ .../tripeptide-056.ipt_optimization.xyz | 67 +++++++++ .../tripeptide-057.ipt_optimization.xyz | 56 +++++++ .../tripeptide-058.ipt_optimization.xyz | 56 +++++++ .../tripeptide-059.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-060.ipt_optimization.xyz | 57 +++++++ .../tripeptide-061.ipt_optimization.xyz | 54 +++++++ .../tripeptide-062.ipt_optimization.xyz | 55 +++++++ .../tripeptide-063.ipt_optimization.xyz | 60 ++++++++ .../tripeptide-064.ipt_optimization.xyz | 45 ++++++ .../tripeptide-065.ipt_optimization.xyz | 65 ++++++++ .../tripeptide-066.ipt_optimization.xyz | 52 +++++++ .../tripeptide-067.ipt_optimization.xyz | 57 +++++++ .../tripeptide-068.ipt_optimization.xyz | 56 +++++++ .../tripeptide-069.ipt_optimization.xyz | 52 +++++++ .../tripeptide-070.ipt_optimization.xyz | 68 +++++++++ .../tripeptide-071.ipt_optimization.xyz | 58 +++++++ .../tripeptide-072.ipt_optimization.xyz | 57 +++++++ .../tripeptide-073.ipt_optimization.xyz | 50 ++++++ .../tripeptide-075.ipt_optimization.xyz | 49 ++++++ .../tripeptide-076.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-077.ipt_optimization.xyz | 54 +++++++ .../tripeptide-078.ipt_optimization.xyz | 56 +++++++ .../tripeptide-079.ipt_optimization.xyz | 48 ++++++ .../tripeptide-080.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-081.ipt_optimization.xyz | 66 ++++++++ .../tripeptide-082.ipt_optimization.xyz | 62 ++++++++ .../tripeptide-083.ipt_optimization.xyz | 48 ++++++ .../tripeptide-084.ipt_optimization.xyz | 52 +++++++ .../tripeptide-085.ipt_optimization.xyz | 54 +++++++ .../tripeptide-086.ipt_optimization.xyz | 53 +++++++ .../tripeptide-087.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-088.ipt_optimization.xyz | 60 ++++++++ .../tripeptide-089.ipt_optimization.xyz | 55 +++++++ .../tripeptide-090.ipt_optimization.xyz | 48 ++++++ .../tripeptide-091.ipt_optimization.xyz | 48 ++++++ .../tripeptide-092.ipt_optimization.xyz | 39 +++++ .../tripeptide-093.ipt_optimization.xyz | 55 +++++++ .../tripeptide-094.ipt_optimization.xyz | 54 +++++++ .../tripeptide-095.ipt_optimization.xyz | 51 +++++++ .../tripeptide-096.ipt_optimization.xyz | 57 +++++++ .../tripeptide-097.ipt_optimization.xyz | 57 +++++++ .../tripeptide-098.ipt_optimization.xyz | 45 ++++++ .../tripeptide-099.ipt_optimization.xyz | 48 ++++++ .../tripeptide-100.ipt_optimization.xyz | 56 +++++++ .../tripeptide-101.ipt_optimization.xyz | 57 +++++++ .../tripeptide-102.ipt_optimization.xyz | 56 +++++++ .../tripeptide-104.ipt_optimization.xyz | 49 ++++++ .../tripeptide-105.ipt_optimization.xyz | 42 ++++++ .../tripeptide-106.ipt_optimization.xyz | 40 +++++ .../tripeptide-107.ipt_optimization.xyz | 54 +++++++ .../tripeptide-108.ipt_optimization.xyz | 63 ++++++++ .../tripeptide-109.ipt_optimization.xyz | 55 +++++++ .../tripeptide-110.ipt_optimization.xyz | 49 ++++++ .../tripeptide-111.ipt_optimization.xyz | 56 +++++++ .../tripeptide-112.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-113.ipt_optimization.xyz | 66 ++++++++ .../tripeptide-114.ipt_optimization.xyz | 58 +++++++ .../tripeptide-115.ipt_optimization.xyz | 51 +++++++ .../tripeptide-116.ipt_optimization.xyz | 47 ++++++ .../tripeptide-117.ipt_optimization.xyz | 47 ++++++ .../tripeptide-118.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-119.ipt_optimization.xyz | 47 ++++++ .../tripeptide-120.ipt_optimization.xyz | 56 +++++++ .../tripeptide-121.ipt_optimization.xyz | 39 +++++ .../tripeptide-122.ipt_optimization.xyz | 40 +++++ .../tripeptide-123.ipt_optimization.xyz | 32 ++++ .../tripeptide-124.ipt_optimization.xyz | 55 +++++++ .../tripeptide-125.ipt_optimization.xyz | 55 +++++++ .../tripeptide-126.ipt_optimization.xyz | 55 +++++++ .../tripeptide-127.ipt_optimization.xyz | 42 ++++++ .../tripeptide-128.ipt_optimization.xyz | 50 ++++++ .../tripeptide-129.ipt_optimization.xyz | 51 +++++++ .../tripeptide-130.ipt_optimization.xyz | 64 ++++++++ .../tripeptide-131.ipt_optimization.xyz | 50 ++++++ .../tripeptide-132.ipt_optimization.xyz | 56 +++++++ .../tripeptide-133.ipt_optimization.xyz | 63 ++++++++ .../tripeptide-134.ipt_optimization.xyz | 53 +++++++ .../tripeptide-135.ipt_optimization.xyz | 64 ++++++++ .../tripeptide-136.ipt_optimization.xyz | 48 ++++++ .../tripeptide-137.ipt_optimization.xyz | 58 +++++++ .../tripeptide-138.ipt_optimization.xyz | 68 +++++++++ .../tripeptide-139.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-140.ipt_optimization.xyz | 58 +++++++ .../tripeptide-141.ipt_optimization.xyz | 59 ++++++++ .../tripeptide-142.ipt_optimization.xyz | 60 ++++++++ .../tripeptide-143.ipt_optimization.xyz | 51 +++++++ .../tripeptide-144.ipt_optimization.xyz | 37 +++++ .../tripeptide-145.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-146.ipt_optimization.xyz | 53 +++++++ .../tripeptide-147.ipt_optimization.xyz | 64 ++++++++ .../tripeptide-148.ipt_optimization.xyz | 45 ++++++ .../tripeptide-149.ipt_optimization.xyz | 58 +++++++ .../tripeptide-150.ipt_optimization.xyz | 58 +++++++ .../tripeptide-151.ipt_optimization.xyz | 61 ++++++++ .../tripeptide-152.ipt_optimization.xyz | 57 +++++++ .../tripeptide-153.ipt_optimization.xyz | 58 +++++++ .../tripeptide-154.ipt_optimization.xyz | 57 +++++++ 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-003.ipt_optimization.xyz new file mode 100644 index 0000000..f23a937 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-003.ipt_optimization.xyz @@ -0,0 +1,50 @@ +48 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 3.33891201 -3.21754003 0.05009500 7 +C 2.63948107 -1.98824501 0.42685801 6 +C 1.26599598 -1.89974594 -0.19399600 6 +O 1.14164305 -1.92257798 -1.44963598 8 +C 3.53324604 -0.82781702 0.01910300 6 +C 4.93500423 -1.38965595 0.13550700 6 +C 4.76455593 -2.90733099 0.17814800 6 +N 0.10542600 -1.76617897 0.64032400 7 +C -1.21381497 -1.43273497 0.09244100 6 +C -1.16939604 -0.06162300 -0.53382999 6 +O -1.60438597 0.09831200 -1.70669794 8 +C -2.28301001 -1.49153697 1.20078397 6 +C -3.66176105 -1.23626804 0.66565698 6 +N -4.41871023 -0.17546000 1.01109397 7 +C -4.34555387 -2.02792692 -0.23055901 6 +C -5.55680895 -0.34683800 0.30564901 6 +N -5.53925514 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-0.60974902 1 +H 4.35099220 -0.55265403 -0.69480801 1 +H 1.66416502 -5.03410721 0.25716799 1 diff --git a/tools/generate-unit-test-expect/tripeptide/tripeptide-005.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-005.ipt_optimization.xyz new file mode 100644 index 0000000..3b085d1 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-005.ipt_optimization.xyz @@ -0,0 +1,60 @@ +58 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -1.95724201 -3.37939310 0.29395300 7 +C -3.07399297 -2.79153991 -0.44985399 6 +C -2.72273707 -1.39524198 -0.90794599 6 +O -2.94787788 -1.07002795 -2.10538411 8 +C -4.38576794 -2.83574295 0.37801799 6 +O -5.43445492 -2.23349309 -0.33667299 8 +C -4.27237511 -2.16587090 1.75131297 6 +N -2.09217310 -0.46219200 -0.01631800 7 +C -1.54169202 0.81691003 -0.48243999 6 +C -0.49492401 1.32369804 0.49491799 6 +O -0.65214598 2.43584704 1.06847703 8 +C -2.67341709 1.83804095 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-015.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-015.ipt_optimization.xyz new file mode 100644 index 0000000..f54789d --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-015.ipt_optimization.xyz @@ -0,0 +1,57 @@ +55 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 4.43968916 -2.60942793 -0.69277102 7 +C 3.57472801 -1.66564798 0.02058300 6 +C 2.17372203 -1.69484198 -0.54117602 6 +O 1.98127699 -1.40242600 -1.75357699 8 +C 4.14827394 -0.24004200 -0.06028300 6 +C 5.49471188 -0.14955200 0.59794003 6 +O 6.51819181 0.08779900 -0.09603200 8 +O 5.62533522 -0.31149101 1.97439098 8 +N 1.06251097 -2.03618407 0.30161601 7 +C -0.32575300 -1.88455701 -0.14522700 6 +C -0.62743998 -0.42438900 -0.36804599 6 +O -1.01150203 -0.04362200 -1.50643694 8 +C -1.29559696 -2.49285698 0.88901401 6 +C -2.73733401 -2.34240103 0.46737799 6 +C -3.24212098 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-036.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-036.ipt_optimization.xyz new file mode 100644 index 0000000..3bfd95d --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-036.ipt_optimization.xyz @@ -0,0 +1,64 @@ +62 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 3.34290004 3.13787103 0.62024897 7 +C 2.23670697 2.18058491 0.50648099 6 +C 1.86874700 2.01675105 -0.95245302 6 +O 1.56368101 3.05066204 -1.60702598 8 +C 0.99534798 2.60251188 1.33645797 6 +O 0.53617698 3.86770105 0.93238300 8 +C 1.28630996 2.61234307 2.84161305 6 +N 1.84023595 0.74733001 -1.63761199 7 +C 2.10236001 -0.59005898 -1.08413005 6 +C 1.22821605 -0.87200302 0.12631200 6 +O 1.76610899 -1.16867006 1.22791600 8 +C 3.62020111 -0.78806400 -0.84937400 6 +C 4.00359821 -2.27644205 -0.74779701 6 +C 5.51933479 -2.48728609 -0.60395902 6 +C 6.04394913 -2.09095693 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-037.ipt_optimization.xyz new file mode 100644 index 0000000..3ee0380 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-037.ipt_optimization.xyz @@ -0,0 +1,39 @@ +37 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 2.62493896 -2.10566807 -0.37949201 7 +C 3.07062292 -0.99683100 0.47087100 6 +C 1.88206601 -0.26221699 1.04752505 6 +O 1.91266596 0.09696200 2.25617409 8 +C 4.01361179 -0.02295900 -0.29263201 6 +C 5.37753820 -0.66956800 -0.57960898 6 +C 3.40237594 0.51589000 -1.59655702 6 +N 0.72075099 0.01019200 0.24581900 7 +C -0.42539600 0.76867801 0.75826102 6 +C -1.65837896 0.46033499 -0.06132500 6 +O -2.27089310 1.37593806 -0.67704499 8 +C -0.08885300 2.27082491 0.80167103 6 +O 0.35045099 2.72029710 -0.45457900 8 +N -2.13892007 -0.89025998 -0.12712300 7 +C -3.31506610 -1.26772404 -0.90653801 6 +C -4.55858088 -0.73510998 -0.26266900 6 +O -5.29505587 0.07249600 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-053.ipt_optimization.xyz new file mode 100644 index 0000000..b6cf4dd --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-053.ipt_optimization.xyz @@ -0,0 +1,46 @@ +44 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -4.65141010 -1.19669902 -0.83244503 7 +C -3.50008702 -1.98127902 -0.38629901 6 +C -2.90259194 -1.38718402 0.87203300 6 +O -2.73299694 -2.14852190 1.86228800 8 +C -2.46690607 -2.12112594 -1.50926697 6 +N -2.60041189 0.01232300 1.02743101 7 +C -2.28899097 0.94264603 -0.06723700 6 +C -0.90462703 0.68075198 -0.61486101 6 +O -0.67180401 0.91921502 -1.83138597 8 +C -2.46518111 2.41786790 0.39049399 6 +O -2.57426095 3.27311993 -0.72068501 8 +C -1.36925805 2.92213511 1.34760296 6 +N 0.14372100 0.18680499 0.23514301 7 +C 1.49968505 -0.06680800 -0.25795001 6 +C 2.08432388 -1.24154305 0.47648901 6 +O 2.26247191 -1.19030499 1.72367799 8 +C 2.35557699 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-059.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-059.ipt_optimization.xyz new file mode 100644 index 0000000..eebd26c --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-059.ipt_optimization.xyz @@ -0,0 +1,62 @@ +60 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -3.13926911 -0.77528900 1.39978695 7 +C -3.10384393 -0.72873402 -0.06475900 6 +C -1.79613996 -0.15252000 -0.55574101 6 +O -1.04667401 -0.86393601 -1.27911794 8 +C -4.29910994 0.07352600 -0.61312997 6 +C -5.61387920 -0.56959498 -0.24697401 6 +C -6.00749493 -1.77369499 -0.85613400 6 +C -6.46344519 0.03205700 0.69758701 6 +C -7.22697878 -2.36893296 -0.51886499 6 +C -7.68197203 -0.56709999 1.03199399 6 +C -8.06313515 -1.76668406 0.42493701 6 +N -1.39948201 1.18472004 -0.20700900 7 +C -0.12141200 1.75717795 -0.64993799 6 +C 1.03155506 1.01154602 -0.01898800 6 +O 0.97953600 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-062.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-062.ipt_optimization.xyz new file mode 100644 index 0000000..2887c14 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-062.ipt_optimization.xyz @@ -0,0 +1,55 @@ +53 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 2.92992997 1.41767597 1.55974996 7 +C 1.57325196 1.80972302 1.16742003 6 +C 1.04538202 0.92109400 0.05806900 6 +O 0.72627199 1.41079402 -1.06049895 8 +C 1.51032305 3.32050705 0.83449697 6 +C 2.52309704 3.79267502 -0.24811700 6 +C 1.89302397 4.86429596 -1.14794803 6 +C 3.80862594 4.34597015 0.38681099 6 +N 0.88340598 -0.48550501 0.29281399 7 +C 0.38923299 -1.39820099 -0.74454099 6 +C -1.06125402 -1.10764003 -1.02249706 6 +O -1.43429995 -0.89768398 -2.20882511 8 +C 0.56099999 -2.86903501 -0.31529999 6 +C 2.00216889 -3.27455807 -0.16604599 6 +N 3.06426096 -2.47409296 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-069.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-069.ipt_optimization.xyz new file mode 100644 index 0000000..b74f169 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-069.ipt_optimization.xyz @@ -0,0 +1,52 @@ +50 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 4.29365206 2.02479506 -0.44421500 7 +C 2.99128103 2.00796700 0.22595800 6 +C 2.53391004 0.58312201 0.40526599 6 +O 2.36197591 0.13945900 1.57276499 8 +C 1.95560205 2.85733891 -0.55250698 6 +C 0.53692698 2.87219191 0.07071000 6 +C -0.42351201 3.64622402 -0.84127301 6 +C 0.52736098 3.48799801 1.47758996 6 +N 2.27374792 -0.25489900 -0.73548299 7 +C 1.65896499 -1.58478606 -0.64842498 6 +C 0.30265599 -1.46837902 0.00896800 6 +O 0.11748600 -1.89565802 1.18197703 8 +C 2.61419892 -2.59056807 0.04346900 6 +O 3.89444900 -2.47241807 -0.52320999 8 +C 2.12447405 -4.03526211 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-2.31623602 -0.71881098 3.44139504 1 diff --git a/tools/generate-unit-test-expect/tripeptide/tripeptide-091.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-091.ipt_optimization.xyz new file mode 100644 index 0000000..382eb10 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-091.ipt_optimization.xyz @@ -0,0 +1,48 @@ +46 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 3.76598406 -1.44123805 1.58716202 7 +C 3.36839604 -0.28724799 0.77543801 6 +C 2.47210407 -0.74185300 -0.36362001 6 +O 2.87014508 -1.67998898 -1.10573494 8 +C 4.60053587 0.51443201 0.24800500 6 +C 5.39233685 1.16926706 1.39376295 6 +C 5.54010296 -0.23075800 -0.74018002 6 +C 6.16981983 -1.52089798 -0.20938399 6 +N 1.17616296 -0.17036100 -0.62699199 7 +C 0.47005200 0.78996599 0.23199800 6 +C -1.02174902 0.67068601 0.00798600 6 +O -1.68228900 1.64068305 -0.45627600 8 +C 0.99016303 2.21685410 -0.02142100 6 +O 0.88591999 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-098.ipt_optimization.xyz new file mode 100644 index 0000000..0d762b1 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-098.ipt_optimization.xyz @@ -0,0 +1,45 @@ +43 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 6.26124811 -0.77384698 0.48707199 7 +C 5.04576302 -0.64393502 -0.32353500 6 +C 3.83609796 -0.28337300 0.51281399 6 +O 3.90867805 -0.28792399 1.77272999 8 +C 4.80352306 -1.93509102 -1.11747205 6 +O 4.52969599 -3.00161505 -0.24979401 8 +N 2.60602999 0.07594100 -0.13470700 7 +C 1.41041195 0.48094699 0.61643702 6 +C 0.14031400 0.08047600 -0.10108500 6 +O 0.19020601 -0.39844701 -1.26750100 8 +C 1.44211400 1.99469399 0.90286398 6 +C 1.34601700 2.82530999 -0.34749600 6 +O 2.32646894 2.89437509 -1.13452399 8 +O 0.18329200 3.53175998 -0.64286703 8 +N -1.12667501 0.24590100 0.55374700 7 +C -2.39951897 -0.08978600 -0.08997000 6 +C -3.44383788 0.90896600 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1.67776299 1 +H -4.74425697 2.40359306 -0.36869901 1 diff --git a/tools/generate-unit-test-expect/tripeptide/tripeptide-099.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-099.ipt_optimization.xyz new file mode 100644 index 0000000..8d36271 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-099.ipt_optimization.xyz @@ -0,0 +1,48 @@ +46 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -3.84696603 -0.23533000 -1.20552397 7 +C -3.84472299 0.24456400 0.16439500 6 +C -2.59812188 -0.29428101 0.86636400 6 +O -2.51080608 -1.45222902 1.21547604 8 +C -5.15274000 -0.32297799 0.70740098 6 +C -6.09860992 -0.30874100 -0.54804999 6 +C -5.17536783 0.06848900 -1.71648598 6 +N -1.61006403 0.65256602 1.05400395 7 +C -0.20407200 0.31910101 1.04144704 6 +C 0.21746600 0.05228100 -0.42100799 6 +O -0.60305399 -0.09408000 -1.30199599 8 +C 0.16674700 -0.82825601 1.98584902 6 +N 1.56420696 -0.06661000 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-101.ipt_optimization.xyz new file mode 100644 index 0000000..36ba6df --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-101.ipt_optimization.xyz @@ -0,0 +1,57 @@ +55 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -2.50339389 -2.39490390 0.84324199 7 +C -3.32775807 -1.35897505 0.21411800 6 +C -3.32749796 -0.09581600 1.05575502 6 +O -3.81090593 -0.14589401 2.21947193 8 +C -4.76726913 -1.86742103 0.01863300 6 +C -4.81112623 -3.05958605 -0.89500701 6 +O -4.47783422 -2.93425012 -2.10381293 8 +N -5.23482800 -4.33331823 -0.40845501 7 +N -2.80467105 1.16017103 0.58349901 7 +C -2.10624695 1.35130298 -0.69626802 6 +C -0.82982302 0.54619700 -0.75225300 6 +O -0.48442400 0.02263800 -1.84637201 8 +C -1.83845198 2.84812188 -0.97883898 6 +C -0.79737502 3.49419999 -0.04247400 6 +C -0.61913598 4.98120499 -0.23181599 6 +O 0.15671501 5.59216976 0.55038798 8 +N -1.28221297 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-116.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-116.ipt_optimization.xyz new file mode 100644 index 0000000..0975cff --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-116.ipt_optimization.xyz @@ -0,0 +1,47 @@ +45 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 1.56219804 4.92514181 -0.78979099 7 +C 0.98687398 4.13393497 0.29528201 6 +C 0.71581298 2.72291994 -0.14637300 6 +O -0.13951001 2.51152492 -1.04841495 8 +N 1.41978097 1.62567306 0.45416200 7 +C 1.15483296 0.23288099 0.07695900 6 +C -0.16609301 -0.19888800 0.65751398 6 +O -0.34197000 -0.14359500 1.90573299 8 +C 2.27756405 -0.70039302 0.57198900 6 +C 3.59990096 -0.44701901 -0.17263401 6 +C 4.77843523 -1.24206197 0.41653600 6 +C 4.64474201 -2.76702905 0.29045200 6 +N 4.57973719 -3.17649698 -1.11037302 7 +N -1.21621203 -0.67176300 -0.20047000 7 +C -2.54196811 -1.04069901 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-121.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-121.ipt_optimization.xyz new file mode 100644 index 0000000..d7e1279 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-121.ipt_optimization.xyz @@ -0,0 +1,39 @@ +37 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -6.37346315 -0.22196700 -0.40635300 7 +C -5.15382624 -0.38413200 -1.18998802 6 +C -3.96616507 -0.46347001 -0.27860799 6 +O -3.88972497 -1.41634595 0.54276699 8 +N -2.92874193 0.53205401 -0.35008901 7 +C -1.74519897 0.58748198 0.52219099 6 +C -0.78006202 -0.54556102 0.23360500 6 +O -1.21246898 -1.61932504 -0.26499200 8 +C -2.14384508 0.61791903 2.00279689 6 +N 0.62116200 -0.45443699 0.54821402 7 +C 1.33035100 0.80505699 0.81660599 6 +C 1.39141500 1.67059302 -0.41894901 6 +O 1.41181505 2.92366099 -0.29663500 8 +C 2.73834205 0.54568702 1.39280498 6 +C 3.64321303 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-122.ipt_optimization.xyz new file mode 100644 index 0000000..4f7ddab --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-122.ipt_optimization.xyz @@ -0,0 +1,40 @@ +38 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 4.77185822 -2.32363296 -1.11042798 7 +C 3.74828410 -1.30331600 -0.88539898 6 +C 4.21741199 -0.20658401 0.04469000 6 +O 5.38862991 -0.23449300 0.51125503 8 +N 3.35579491 0.88534999 0.40529099 7 +C 1.96107900 0.99979597 -0.02469100 6 +C 1.06330001 0.07052100 0.75479198 6 +O 1.53538001 -0.58489603 1.72336996 8 +N -0.32850799 -0.08499400 0.42813700 7 +C -1.00392401 0.65300000 -0.64951497 6 +C -1.14352202 2.11197495 -0.30411300 6 +O -1.39468205 2.94877601 -1.21225500 8 +C -2.37276602 0.02273400 -0.99322402 6 +C -3.42826104 0.16558900 0.12385300 6 +C -4.79555798 -0.41569600 -0.27804700 6 +C -4.81758690 -1.94901204 -0.36359501 6 +N -4.45935678 -2.55145311 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-123.ipt_optimization.xyz new file mode 100644 index 0000000..0fc4994 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-123.ipt_optimization.xyz @@ -0,0 +1,32 @@ +30 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -3.18714690 2.36377907 -0.71181798 7 +C -3.97532606 1.13733995 -0.61404997 6 +C -3.21388888 0.06173500 0.10804000 6 +O -2.91922498 0.22239500 1.32366705 8 +N -2.82132196 -1.13582695 -0.57865399 7 +C -1.97510695 -2.15156698 0.04322700 6 +C -0.60713297 -1.59642804 0.29972100 6 +O -0.16938400 -1.55497897 1.48034203 8 +N 0.18079799 -1.10442698 -0.79764199 7 +C 1.41747999 -0.32441100 -0.66312498 6 +C 2.53636098 -1.18616295 -0.12740301 6 +O 2.55256009 -1.53504705 1.08247101 8 +C 1.18549001 0.94734800 0.18415700 6 +C 2.31391501 1.94424403 0.11346700 6 +O 3.33790302 1.72415495 -0.58727503 8 +O 2.22818995 3.13366199 0.83010000 8 +O 3.56723189 -1.60595202 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-130.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-130.ipt_optimization.xyz new file mode 100644 index 0000000..e621057 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-130.ipt_optimization.xyz @@ -0,0 +1,64 @@ +62 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 2.01952696 3.92061305 0.25387901 7 +C 2.26302290 2.54644489 -0.20668900 6 +C 2.04956007 1.57034600 0.92872101 6 +O 1.91338599 2.00506401 2.10474205 8 +C 3.70082688 2.47538710 -0.73423398 6 +C 4.34083319 3.77367902 -0.30676901 6 +C 3.17369795 4.72148991 -0.14618300 6 +N 2.02147198 0.14996400 0.71052903 7 +C 1.88690698 -0.47251901 -0.61281598 6 +C 0.46077400 -0.36582899 -1.07994699 6 +O 0.21735901 0.12390300 -2.21648502 8 +C 2.32517195 -1.94870305 -0.56952399 6 +C 3.77901697 -2.07974911 -0.18559401 6 +C 4.14166117 -2.63138103 1.05467796 6 +C 4.78619909 -1.64939404 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-133.ipt_optimization.xyz new file mode 100644 index 0000000..d15aa28 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-133.ipt_optimization.xyz @@ -0,0 +1,63 @@ +61 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 3.13700509 1.69165099 -2.20956898 7 +C 3.06764388 0.56224197 -1.27800500 6 +C 1.66230202 0.38443100 -0.75317699 6 +O 1.05154800 -0.69366401 -0.98888397 8 +C 4.06641912 0.75123799 -0.11661200 6 +C 5.53575182 0.64326000 -0.56549001 6 +C 6.01538706 -0.80566299 -0.73238200 6 +N 6.07996321 -1.48262799 0.56388301 7 +C 5.33451796 -2.66729999 0.89695799 6 +N 5.73749781 -3.42797709 1.86448705 7 +N 4.12674522 -3.00505900 0.20902599 7 +N 1.02159905 1.42319202 0.00627700 7 +C -0.35016200 1.28505003 0.51365298 6 +C -1.34520102 1.16894901 -0.62572497 6 +O -1.07743895 1.71302605 -1.73139906 8 +C -0.71352601 2.43292403 1.49381995 6 +C -1.14842105 3.78072095 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-140.ipt_optimization.xyz new file mode 100644 index 0000000..8b128dd --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-140.ipt_optimization.xyz @@ -0,0 +1,58 @@ +56 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -2.44846606 3.09548092 -1.64301598 7 +C -1.17851603 3.27038097 -0.93265998 6 +C -0.23984399 2.11856294 -1.21173000 6 +O 0.85293800 2.34789395 -1.79850304 8 +C -1.41070604 3.42766500 0.58602798 6 +C -2.31626797 4.62628078 0.96091598 6 +C -2.68012691 4.55961514 2.45022893 6 +C -1.64759398 5.97448015 0.65046197 6 +N -0.57681203 0.77758402 -0.81798398 7 +C 0.34915999 -0.34675500 -0.99630499 6 +C -0.40468100 -1.65317202 -0.91936803 6 +O -0.39498901 -2.42889309 -1.91383600 8 +C 1.47375298 -0.28008401 0.05846600 6 +C 2.55745792 -1.34670603 -0.17942700 6 +C 3.68019700 -1.28509295 0.86544597 6 +N 4.57754707 -0.15536600 0.60630602 7 +C 5.99051285 -0.28717700 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--git a/tools/generate-unit-test-expect/tripeptide/tripeptide-143.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-143.ipt_optimization.xyz new file mode 100644 index 0000000..61c0d09 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-143.ipt_optimization.xyz @@ -0,0 +1,51 @@ +49 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 4.48130417 -2.33152795 -0.60048401 7 +C 3.27560997 -2.26213789 0.22682200 6 +C 2.42072606 -1.07383096 -0.17500199 6 +O 1.88724005 -1.09234703 -1.31739998 8 +C 3.67179704 -2.28462791 1.70620096 6 +N 2.20358706 0.05638600 0.69582498 7 +C 1.36521304 1.20685995 0.34084699 6 +C -0.03576700 0.73624998 0.02455600 6 +O -0.54372698 0.96136701 -1.10757005 8 +C 1.99158800 2.04489899 -0.80608100 6 +C 3.36849189 2.69573402 -0.50945699 6 +C 4.52686977 1.68864596 -0.51009601 6 +C 3.37111592 3.53534794 0.77475703 6 +N -0.77848798 0.02245000 1.02806306 7 +C -2.04707098 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-162.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-162.ipt_optimization.xyz new file mode 100644 index 0000000..1339d66 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-162.ipt_optimization.xyz @@ -0,0 +1,64 @@ +62 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 3.25740409 -2.13609004 0.33530200 7 +C 2.59681296 -0.83093500 0.42279500 6 +C 1.63253498 -0.63690299 -0.73070103 6 +O 1.74264801 -1.36452997 -1.75505304 8 +C 3.64522290 0.30906600 0.49082199 6 +C 4.37437201 0.63589102 -0.83153898 6 +C 5.29899311 -0.47931001 -1.34496999 6 +N 6.28560305 -0.87191099 -0.33806300 7 +C 7.36720324 -0.03598200 0.10473800 6 +N 8.05580997 -0.39796600 1.14012504 7 +N 7.71004105 1.17058694 -0.58890599 7 +N 0.61770099 0.38129601 -0.71671402 7 +C 0.07683100 0.98869199 0.50609601 6 +C -0.91716301 0.03671200 1.12328899 6 +O -0.77597100 -0.30326101 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-170.ipt_optimization.xyz new file mode 100644 index 0000000..ca0020f --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-170.ipt_optimization.xyz @@ -0,0 +1,61 @@ +59 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -4.92767906 -2.57811093 0.32790399 7 +C -4.03413296 -1.69411194 -0.42277399 6 +C -3.23482704 -0.83587801 0.53939301 6 +O -3.85975695 -0.16107000 1.40210605 8 +C -4.82896709 -0.82528299 -1.42571497 6 +C -5.87595797 0.05424200 -0.78089601 6 +C -7.10745096 -0.48431000 -0.37094599 6 +C -5.64144707 1.43042302 -0.61665499 6 +C -8.07681847 0.33519199 0.21504200 6 +C -6.61223316 2.24739790 -0.02958500 6 +C -7.83037376 1.70346999 0.38911101 6 +O -8.78815460 2.52926898 0.97320598 8 +N -1.79525197 -0.78140700 0.54416901 7 +C -0.90567499 -1.47015905 -0.40329501 6 +C 0.51094198 -1.49346495 0.12353100 6 +O 1.07486200 -2.60503411 0.31779099 8 +C -0.94902301 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-172.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-172.ipt_optimization.xyz new file mode 100644 index 0000000..75509a2 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-172.ipt_optimization.xyz @@ -0,0 +1,47 @@ +45 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 1.10649502 -2.27239490 -0.48174900 7 +C 1.86934495 -1.18298304 0.13571000 6 +C 1.71778595 0.08748800 -0.67966300 6 +O 2.07516503 0.08226400 -1.88912904 8 +C 3.35327911 -1.56355000 0.39483899 6 +O 3.99292707 -0.49352801 1.04332995 8 +C 4.14653492 -1.94842100 -0.86375999 6 +N 1.16951501 1.30033696 -0.12163200 7 +C 0.43872499 1.40741599 1.13545597 6 +C -0.78035402 0.50647402 1.18491399 6 +O -0.93249899 -0.21501499 2.20825696 8 +C 0.06344400 2.88397789 1.28432095 6 +C 0.89160401 3.63797212 0.24646001 6 +C 1.40141797 2.59561110 -0.74110198 6 +N -1.77899098 0.45887700 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-179.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-179.ipt_optimization.xyz new file mode 100644 index 0000000..3e958a6 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-179.ipt_optimization.xyz @@ -0,0 +1,54 @@ +52 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 1.89584398 -1.23774004 -0.94788700 7 +C 1.58202696 -0.28089800 0.11968900 6 +C 0.32053801 0.49910301 -0.17693301 6 +O -0.20859300 0.44149101 -1.32100105 8 +C 2.76288509 0.68221301 0.33153799 6 +C 4.01088476 -0.05976500 0.71894199 6 +C 4.22905493 -0.73823899 1.91483200 6 +C 5.17285013 -0.21190099 -0.01466100 6 +N 5.46453810 -1.28764403 1.92798102 7 +C 6.02857208 -0.96253401 0.75191998 6 +C 5.53174400 0.23778500 -1.28675795 6 +C 7.30193520 -1.31001496 0.30284399 6 +C 6.81142712 -0.09801300 -1.76505494 6 +C 7.69262505 -0.86754501 -0.97389901 6 +N -0.27992299 1.29702604 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-182.ipt_optimization.xyz new file mode 100644 index 0000000..6891c59 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-182.ipt_optimization.xyz @@ -0,0 +1,45 @@ +43 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -2.10865998 -2.31592298 -1.18311203 7 +C -2.46015406 -1.00879705 -0.62025899 6 +C -1.68831098 -0.76801598 0.66164500 6 +O -1.88190806 -1.51927900 1.65444100 8 +C -3.99423194 -0.81941903 -0.45574099 6 +O -4.24527788 0.45800400 0.07335500 8 +C -4.68390083 -1.88152003 0.41493601 6 +N -0.75587600 0.31562501 0.79122102 7 +C 0.22360900 0.67388898 -0.24638900 6 +C 1.60993898 0.22084300 0.15056700 6 +O 1.84317803 -0.15008000 1.33419204 8 +C 0.18498600 2.19867301 -0.54896802 6 +C -1.15825903 2.57739091 -1.19586802 6 +C 0.46288899 3.05981994 0.71100003 6 +C 0.82764697 4.50551081 0.37033799 6 +N 2.66435909 0.21201900 -0.82332498 7 +C 4.03389311 -0.17244101 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0.39409500 1 +H 4.56803799 -3.08764005 1.23129499 1 diff --git a/tools/generate-unit-test-expect/tripeptide/tripeptide-183.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-183.ipt_optimization.xyz new file mode 100644 index 0000000..0909e27 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-183.ipt_optimization.xyz @@ -0,0 +1,46 @@ +44 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -4.28728580 0.77035397 -1.21112299 7 +C -3.32735705 0.82946599 -0.10593200 6 +C -1.93810105 1.11517298 -0.62930000 6 +O -1.39105701 0.30263200 -1.42458606 8 +C -3.36620402 -0.49079001 0.70212901 6 +O -4.68184519 -0.78818899 1.09948504 8 +C -2.44542789 -0.44752899 1.93121600 6 +N -1.23733103 2.29682493 -0.21280000 7 +C 0.17235599 2.51718998 -0.54652101 6 +C 1.03133500 1.54604900 0.21904400 6 +O 1.01851201 1.56718600 1.48052502 8 +C 0.58506697 3.95740509 -0.22919600 6 +N 1.83947802 0.58875501 -0.48127499 7 +C 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-185.ipt_optimization.xyz @@ -0,0 +1,62 @@ +60 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 3.14776492 1.28283501 -0.02060400 7 +C 1.82009101 1.90165806 0.02845500 6 +C 0.73881000 0.88319498 -0.24632899 6 +O -0.11478000 0.64232600 0.64937800 8 +C 1.72764897 3.07907891 -0.96416801 6 +C 2.69378996 4.22588921 -0.62618297 6 +C 2.33563089 4.90584612 0.66391200 6 +O 3.12361693 4.84621191 1.64417601 8 +O 1.14416206 5.61500120 0.78759301 8 +N 0.67623198 0.19638500 -1.50930297 7 +C -0.29042700 -0.86580300 -1.81501997 6 +C -1.69683504 -0.30101201 -1.79698396 6 +O -1.95878100 0.65997899 -2.57095098 8 +C -0.06975600 -2.09010506 -0.89921999 6 +C 1.36573505 -2.53638697 -0.91616100 6 +C 2.06493711 -3.03261089 -2.01280904 6 +C 2.27503204 -2.50673008 0.12515800 6 +N 3.34730601 -3.29690289 -1.67514801 7 +C 3.46447301 -2.97207999 -0.37605301 6 +C 2.15095401 -2.09402299 1.45351696 6 +C 4.60998583 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-195.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-195.ipt_optimization.xyz new file mode 100644 index 0000000..483eb9c --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-195.ipt_optimization.xyz @@ -0,0 +1,49 @@ +47 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -4.32400417 1.39227402 -0.02557700 7 +C -3.59577799 0.23838501 0.50705701 6 +C -2.10500789 0.48062101 0.38809800 6 +O -1.41323495 0.54691899 1.43950701 8 +C -4.04862309 -1.08207297 -0.19122300 6 +C -3.16891599 -2.26910400 0.24989299 6 +C -5.53234100 -1.42961800 0.10931400 6 +C -6.54045105 -0.55638897 -0.64128101 6 +N -1.48474896 0.62070203 -0.90415001 7 +C -0.09049400 1.03124595 -1.13149703 6 +C 0.90140402 0.02768900 -0.58707601 6 +O 0.49940500 -1.00069797 0.02315600 8 +C 0.16380700 2.45900607 -0.61129099 6 +O 0.35896900 2.46962595 0.77619100 8 +N 2.30762196 0.23071900 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-209.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-209.ipt_optimization.xyz new file mode 100644 index 0000000..5f21348 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-209.ipt_optimization.xyz @@ -0,0 +1,50 @@ +48 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 0.15061800 3.41359305 -0.94630599 7 +C -0.06935900 2.59725404 0.25310799 6 +C 0.44777501 1.19001102 0.04947800 6 +O 0.88525897 0.84497398 -1.08042800 8 +C -1.55197704 2.64080191 0.70648801 6 +C -2.49736500 1.76575804 -0.13328700 6 +C -3.91968107 1.94813597 0.30823800 6 +O -4.50473881 3.04341412 0.09405100 8 +N -4.61952209 0.89119899 0.96529901 7 +N 0.43087900 0.25555700 1.14353895 7 +C 1.07911396 -1.06486595 1.16877794 6 +C 2.57085800 -0.92692798 1.36674595 6 +O 3.06497908 -1.23942399 2.48482609 8 +C 0.71768600 -1.96132600 -0.03834200 6 +C -0.77259099 -2.04792500 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-214.ipt_optimization.xyz new file mode 100644 index 0000000..7801c85 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-214.ipt_optimization.xyz @@ -0,0 +1,67 @@ +65 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -3.96343303 -0.84517300 2.00855994 7 +C -3.27293611 -1.03778505 0.73011398 6 +C -1.83375394 -0.58737999 0.81852603 6 +O -0.91447997 -1.43141901 0.63696402 8 +C -4.00788307 -0.29732701 -0.40365499 6 +C -5.40937090 -0.82235301 -0.59335899 6 +C -6.51870108 -0.03898300 -0.23286800 6 +C -5.61928797 -2.09788299 -1.14392495 6 +C -7.81611204 -0.52840501 -0.41248301 6 +C -6.91770315 -2.58459091 -1.32272196 6 +C -8.01864529 -1.80338097 -0.95767403 6 +O -9.30664825 -2.30132008 -1.14088094 8 +N -1.50554800 0.78317398 1.09728599 7 +C -0.11996200 1.26663494 1.09122097 6 +C 0.59362400 0.78603399 2.33413196 6 +O 0.00349400 0.88036799 3.44453907 8 +C -0.07899700 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-215.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-215.ipt_optimization.xyz new file mode 100644 index 0000000..951f7d3 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-215.ipt_optimization.xyz @@ -0,0 +1,55 @@ +53 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -2.63110209 -1.51104105 1.19241798 7 +C -2.49493694 -0.37569699 0.27697101 6 +C -1.14459002 0.26602900 0.46816099 6 +O -0.82436597 0.69742203 1.60864305 8 +C -3.60186911 0.66584998 0.53624398 6 +C -4.96849203 0.14590700 0.16385600 6 +C -5.30495310 -0.05749000 -1.18509495 6 +C -5.92285490 -0.12724100 1.15822995 6 +C -6.57167101 -0.53658998 -1.53222704 6 +C -7.18881798 -0.60669899 0.80820698 6 +C -7.51604605 -0.81326199 -0.53864801 6 +O -8.77399731 -1.29091203 -0.89897001 8 +N -0.23930199 0.38940600 -0.64367199 7 +C 1.08405399 1.02736795 -0.58934301 6 +C 2.01794696 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diff --git a/tools/generate-unit-test-expect/tripeptide/tripeptide-218.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-218.ipt_optimization.xyz new file mode 100644 index 0000000..d9bfc25 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-218.ipt_optimization.xyz @@ -0,0 +1,72 @@ +70 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -3.02086306 1.33964097 0.63739997 7 +C -3.00374889 0.05403100 -0.06622500 6 +C -1.59349203 -0.29253101 -0.49444100 6 +O -1.28743303 -0.30892599 -1.71776903 8 +C -3.98265910 0.09557000 -1.25682497 6 +C -5.39537811 0.32382500 -0.80040002 6 +C -6.14204407 1.48651803 -0.96667200 6 +C -6.22623301 -0.56347197 -0.14329401 6 +N -7.37547922 1.33592606 -0.43239900 7 +C -7.41574717 0.08731200 0.06436000 6 +C -6.02987099 -1.88291204 0.26625699 6 +C -8.48744965 -0.53233403 0.70581299 6 +C -7.09396696 -2.53286695 0.91763502 6 +C -8.31656837 -1.86035502 1.13771904 6 +N 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-220.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-220.ipt_optimization.xyz new file mode 100644 index 0000000..6827d59 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-220.ipt_optimization.xyz @@ -0,0 +1,65 @@ +63 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 1.94480705 -1.75074601 -0.99652702 7 +C 1.95681298 -0.84580302 0.15784900 6 +C 0.75888801 0.07894400 0.14813900 6 +O 0.05451200 0.19260500 -0.89225399 8 +C 3.26347589 -0.02169200 0.18621500 6 +C 4.48896217 -0.82222098 0.66156203 6 +C 4.96253681 -1.86705303 -0.35915399 6 +N 6.28100491 -2.38567996 0.00768200 7 +C 7.51730299 -1.66032505 -0.13337900 6 +N 7.56672382 -0.50149500 -0.71506202 7 +N 8.72544479 -2.23672104 0.36284900 7 +N 0.43162301 0.82629699 1.33447397 7 +C -0.65300798 1.81325102 1.44384897 6 +C -1.93438601 1.31778502 0.80987000 6 +O -2.56843901 2.04234505 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a/tools/generate-unit-test-expect/tripeptide/tripeptide-221.ipt_optimization.xyz b/tools/generate-unit-test-expect/tripeptide/tripeptide-221.ipt_optimization.xyz new file mode 100644 index 0000000..8d92fc7 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-221.ipt_optimization.xyz @@ -0,0 +1,46 @@ +44 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -3.37046790 -2.56444907 -1.28545105 7 +C -2.53882003 -2.21380091 -0.13298400 6 +C -1.63650203 -1.06234205 -0.49089101 6 +O -0.83662999 -1.17783594 -1.45995998 8 +C -1.69053304 -3.41980791 0.30438900 6 +O -2.50811005 -4.46509314 0.75772101 8 +N -1.68134296 0.15704200 0.26513800 7 +C -0.68842298 1.21888900 0.07827700 6 +C 0.59662700 0.81103700 0.74993801 6 +O 0.61639100 0.63805902 1.99966002 8 +C -1.19069099 2.56121206 0.65430802 6 +C -2.47621107 3.09228492 -0.02719300 6 +C -3.03734589 4.27738094 0.76972002 6 +C -2.22423410 3.51850390 -1.48194802 6 +N 1.78406298 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-235.ipt_optimization.xyz new file mode 100644 index 0000000..ce67da4 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-235.ipt_optimization.xyz @@ -0,0 +1,60 @@ +58 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N -4.56454277 1.09544098 1.07755601 7 +C -3.62202191 0.07899800 0.60148400 6 +C -2.25703692 0.67903399 0.35822600 6 +O -1.27491701 0.24078999 1.01628399 8 +C -4.15609694 -0.60704303 -0.67009002 6 +C -5.44967318 -1.33677101 -0.40494099 6 +C -6.66170788 -0.85220999 -0.92653602 6 +C -5.45356417 -2.51677394 0.35889199 6 +C -7.85767078 -1.53361201 -0.67956197 6 +C -6.65179682 -3.19491005 0.60293299 6 +C -7.85292482 -2.70339394 0.08490400 6 +N -2.07436109 1.73054898 -0.61002499 7 +C -0.80652601 2.43431401 -0.85677201 6 +C 0.33742800 1.44757104 -1.03743196 6 +O 0.14640200 0.46186599 -1.80171704 8 +C -0.62124699 3.59688902 0.16059400 6 +O 0.46635300 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b/tools/generate-unit-test-expect/tripeptide/tripeptide-242.ipt_optimization.xyz new file mode 100644 index 0000000..36a9552 --- /dev/null +++ b/tools/generate-unit-test-expect/tripeptide/tripeptide-242.ipt_optimization.xyz @@ -0,0 +1,47 @@ +45 +Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F" +N 1.28431594 -2.39104509 0.54062903 7 +C 1.52850604 -0.94823003 0.62554598 6 +C 0.33210900 -0.21502100 0.08189900 6 +O -0.02077300 -0.40731999 -1.11385298 8 +C 2.80082107 -0.52411199 -0.14249501 6 +C 4.08109903 -1.09347296 0.48419699 6 +C 5.29831600 -0.56111997 -0.21295699 6 +O 6.02555990 -1.33659303 -0.88775599 8 +O 5.64422178 0.78360802 -0.11160800 8 +N -0.40132901 0.69687903 0.91813803 7 +C -1.57734203 1.45254505 0.46842101 6 +C -2.64849710 0.47938699 0.02851300 6 +O -2.98912001 0.39699000 -1.18380499 8 +C -1.19641399 2.51203609 -0.61375999 6 +C -2.36751699 3.47376108 -0.89369899 6 +C 0.09245400 3.30476308 -0.26727399 6 +C 0.02335000 4.08963394 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