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Unverified Commit 939e0af5 authored by João Morado's avatar João Morado Committed by GitHub
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Reader of Tinker files (#4769) 



* Add basic version of TinkerFiles

* Refactor TinkerFiles

* Update docstring, type hints, and fix bug when setting box vectors

* Small fixes

* Add unit tests for the TinkerFiles class

* Fixes and updates to TinkerFiles

* Add simuteTinker example

* Update Modeller to work with AMOEBA force fields

* Small fixes

* Relax type hinting

* Fix indices in modeller

* Fix modeller indices

* Fix type hints and usage of Quantity

* Remove numpy protector

* Add reader of .seq files

* Add topology parsing of some protein residues, waters, ions, and generic molecules.

* Miscellaneous improvements

* Update amino acids and nucleotides list

* Various fixes to XML writing, and separate XML writing into a new class

* Comments/warnings

* Add nucleic topological definitions

* Improved handling of peptide residues

* Fix for CYX (disulfide bonds)

* Refactor the topology creation methods

* General improvements, and add support for nucleic-like residues

* No need to handle MP, DP, TP

* Minor improvements

* General refactoring, add automatic determination of topology

* Add TinkerAtomType dataclass, and remove references to biotypes as they are not needed

* Re-add missing parsing of forces and scalars

* Updates to createSystem()

* Add AMOEBA forces

* Add angle-related forces to createSystem

* Add placeholders for missing forces

* Beginning of support for AmoebaMultipoleForce

* Finished support for AmoebaMultipoleForce

* Support for AmoebaVdwForce

* TinkerFiles supports vdw

* Misc updates, and add AmoebaTorsionTorsion, AmoebaWcaDispersion, and AmoebaGeneralizedKirkwood

* Remove XML writer

* Fixes

* Fix wrong indentation in _findBitorsions

* Remove pdb debugging

* Documentation and fixes

* Remove files

* Revert checks in AmoebaVdwForceBuilder and ## @private  markers

* Remove duplicated static methods _getChiralAtomIndex

* Fix GK force

* Fix WcaDispersion force

* Fix WcaDisp

* Fixes and updates

* Cleanup and removing duplicated code

* Bug fixes

* A few more unit conversions

* Minor cleanup

* Misc fixes and updates

* Fix Add AmoebaStretchBendForce

* Simplify force builders

* Update ForceField

* Fix AmoebaPiTorsionForce

* Only add AmoebaWcaDispersionForce if using implicitSolvent

* Simplify amoebaforces

* Stretch torsion and angle torsion

* Misc. fixes

* Improve tests

* Fix cap group identification

* Add/improve tests

* Remove whitespaces from residue names

* Improve tests

* Consistent use of atomClasses list

* Fix match condition in AmoebaOutOfPlaneBendForceBuilder

* Fix AmoebaStretchBendForce

* Final fix for AmoebaStretchBendForce

* Fix AmoebaAngleForce

* Small fixes and improvements

* Update assertion tolerances

* Simplify torsion-torsion force creation

* Small fixes in the tests

* Review comments, type hints, docs for tinkerfiles.py

* Only use standard PDB for AA

* Type hint and docs for amoebaforces

* Reduce tolerances for failing tests

* Fixed error with ZOnly axis type when x particle is not specified

---------
Co-authored-by: default avatarpeastman <peastman@stanford.edu>
parent 227bd683
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wrappers/python/tests/systems/phenol.prm 0 → 100644
View file @ 939e0af5
vdw-lambda 1
ele-lambda 0.1
ligand -1 13
c-axis 35.7
b-axis 35.7
a-axis 35.7
OPENMP-THREADS 1
polarization MUTUAL
pme-order 5
pme-grid 64 64 64
vdw-annihilate
vdw-correction
neighbor-list
barostat montecarlo
polar-predict
polar-eps 1e-05
ewald-cutoff 7
vdw-cutoff 12
ewald
thermostat BUSSI
integrator RESPA
archive
parameters amoebabio18.prm
digits 8
RESP-WEIGHT 1
#############################
## ##
## Literature References ##
## ##
#############################
Wu, J.C.; Chattree, G.; Ren, P.Y.; Automation of AMOEBA polarizable force field
parameterization for small molecules. Theor Chem Acc.
atom 405 405 O "phenol " 8 15.999 2
atom 404 404 C "phenol " 6 12.011 3
atom 401 401 C "phenol " 6 12.011 3
atom 403 403 C "phenol " 6 12.011 3
atom 402 402 C "phenol " 6 12.011 3
atom 408 408 H "phenol " 1 1.008 1
atom 406 406 H "phenol " 1 1.008 1
atom 407 407 H "phenol " 1 1.008 1
atom 409 409 H "phenol " 1 1.008 1
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [13]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [13]]] with tinker type descriptions [[('H', '"Phenol HO"')]]
# [409] = [[13]]
vdw 409 2.6550 0.0135 0.910
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [2]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [2]]] with tinker type descriptions [[('C', '"Phenol C1-OH"')]]
# [404] = [[2]]
vdw 404 3.8000 0.0910
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [7]]] with tinker type descriptions [[('C', '"Phenol C2"')]]
# [401] = [[3, 4]]
vdw 401 3.8000 0.0910
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [6]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [6]]] with tinker type descriptions [[('C', '"Phenol C3"')]]
# [403] = [[5, 6]]
vdw 403 3.8000 0.0910
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [5]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [5]]] with tinker type descriptions [[('C', '"Phenol C4"')]]
# [402] = [[7]]
vdw 402 3.8000 0.0910
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [8]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [8]]] with tinker type descriptions [[('H', '"Phenol H2"')]]
# [408] = [[8, 9]]
vdw 408 2.9800 0.0260 0.920
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [9]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [9]]] with tinker type descriptions [[('H', '"Phenol H3"')]]
# [406] = [[10, 11]]
vdw 406 2.9800 0.0260 0.920
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [10]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [10]]] with tinker type descriptions [[('H', '"Phenol H4"')]]
# [407] = [[12]]
vdw 407 2.9800 0.0260 0.920
# matching SMARTS from molecule ('[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', (1,)) from external database
# [405] = [[1]]
vdw 405 3.356 0.1188
# updated valence parameter database match, comments=car, O on Phenol SMARTS match = [c] [OH]([cccccc])
# [404, 405] = [[2], [1]]
bond 404 405 307.149735 1.37
# updated valence parameter database match, comments=HO, H on Oxygen O on Phenol SMARTS match = [H][OH1] [OH]([cccccc])
# [409, 405] = [[13], [1]]
bond 409 405 511.459981 0.97
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [401, 404] = [[3, 4], [2]]
bond 401 404 379.094345 1.4
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [403, 401] = [[5, 6], [3, 4]]
bond 403 401 379.094345 1.39
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]
# [408, 401] = [[8, 9], [3, 4]]
bond 408 401 368.093365 1.09
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [402, 403] = [[7], [5, 6]]
bond 402 403 379.094345 1.39
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]
# [406, 403] = [[10, 11], [5, 6]]
bond 406 403 368.093365 1.09
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]
# [407, 402] = [[12], [7]]
bond 407 402 368.093365 1.09
# updated valence parameter database match, comments=car, car, O on Phenol SMARTS match = [c] [c] [OH]([cccccc])
# [401, 404, 405] = [[3, 4], [2], [1]]
angle 401 404 405 88.716479 119.87
# updated valence parameter database match, comments=HO, H on Oxygen O on Phenol car, SMARTS match = [H][OH1] [OH]([cccccc]) [c]
# [409, 405, 404] = [[13], [1], [2]]
angle 409 405 404 49.6767 106.78680000000001
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [403, 401, 404] = [[5, 6], [3, 4], [2]]
angle 403 401 404 74.630713 119.62
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [408, 401, 404] = [[8, 9], [3, 4], [2]]
angle 408 401 404 36.770174 119.46
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [401, 404, 401] = [[3, 4], [2], [3, 4]]
angle 401 404 401 74.630713 120.27
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [402, 403, 401] = [[7], [5, 6], [3, 4]]
angle 402 403 401 74.630713 120.53
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [406, 403, 401] = [[10, 11], [5, 6], [3, 4]]
angle 406 403 401 36.770174 119.32
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [408, 401, 403] = [[8, 9], [3, 4], [5, 6]]
angle 408 401 403 36.770174 120.92
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [403, 402, 403] = [[5, 6], [7], [5, 6]]
angle 403 402 403 74.630713 119.43
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [407, 402, 403] = [[12], [7], [5, 6]]
angle 407 402 403 36.770174 120.29
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [406, 403, 402] = [[10, 11], [5, 6], [7]]
angle 406 403 402 36.770174 120.14
# updated valence parameter database match, comments=car, car, O on Phenol SMARTS match = [c] [c] [OH]([cccccc])
# [401, 404, 405] = [[3, 4], [2], [1]]
strbnd 401 404 405 20.4528 20.4528
# updated valence parameter database match, comments=HO, H on Oxygen O on Phenol car, SMARTS match = [H][OH1] [OH]([cccccc]) [c]
# [409, 405, 404] = [[13], [1], [2]]
strbnd 409 405 404 17.3182 -17.3182
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [403, 401, 404] = [[5, 6], [3, 4], [2]]
strbnd 403 401 404 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [408, 401, 404] = [[8, 9], [3, 4], [2]]
strbnd 408 401 404 20.4528 20.4528
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [401, 404, 401] = [[3, 4], [2], [3, 4]]
strbnd 401 404 401 20.4528 20.4528
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [402, 403, 401] = [[7], [5, 6], [3, 4]]
strbnd 402 403 401 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [406, 403, 401] = [[10, 11], [5, 6], [3, 4]]
strbnd 406 403 401 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [408, 401, 403] = [[8, 9], [3, 4], [5, 6]]
strbnd 408 401 403 20.4528 20.4528
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]
# [403, 402, 403] = [[5, 6], [7], [5, 6]]
strbnd 403 402 403 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [407, 402, 403] = [[12], [7], [5, 6]]
strbnd 407 402 403 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]
# [406, 403, 402] = [[10, 11], [5, 6], [7]]
strbnd 406 403 402 20.4528 20.4528
# updated valence parameter database match, comments=car, O on Phenol SMARTS match = [c] [OH]([cccccc])
# [405, 404] = [[1], [2]]
opbend 405 404 0 0 28.2725
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [401, 404] = [[3, 4], [2]]
opbend 401 404 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [404, 401] = [[2], [3, 4]]
opbend 404 401 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [403, 401] = [[5, 6], [3, 4]]
opbend 403 401 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [401, 403] = [[3, 4], [5, 6]]
opbend 401 403 0 0 84.8861
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]
# [408, 401] = [[8, 9], [3, 4]]
opbend 408 401 0 0 72.8135
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [402, 403] = [[7], [5, 6]]
opbend 402 403 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]
# [403, 402] = [[5, 6], [7]]
opbend 403 402 0 0 84.8861
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]
# [406, 403] = [[10, 11], [5, 6]]
opbend 406 403 0 0 72.8135
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]
# [407, 402] = [[12], [7]]
opbend 407 402 0 0 72.8135
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [13, 1, 2, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [13, 1, 2, 7]]] with tinker type descriptions [[('H', '"Phenol HO"'), ('O', '"Phenol OH"'), ('C', '"Phenol C1-OH"'), ('C', '"Phenol C2"')]]
# [401, 404, 405, 409] = [[3, 4], [2], [1], [13]]
torsion 401 404 405 409 0.000 0.0 1 2.081 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [6, 7, 2, 1]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [6, 7, 2, 1]]] with tinker type descriptions [[('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('O', '"Phenol OH"')]]
# [403, 401, 404, 405] = [[5, 6], [3, 4], [2], [1]]
torsion 403 401 404 405 0.000 0.0 1 6.182499999999999 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [8, 7, 2, 1]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [8, 7, 2, 1]]] with tinker type descriptions [[('H', '"Phenol H2"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('O', '"Phenol OH"')]]
# [408, 401, 404, 405] = [[8, 9], [3, 4], [2], [1]]
torsion 408 401 404 405 0.000 0.0 1 6.182499999999999 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [5, 6, 7, 2]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [5, 6, 7, 2]]] with tinker type descriptions [[('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"')]]
# [402, 403, 401, 404] = [[7], [5, 6], [3, 4], [2]]
torsion 402 403 401 404 -0.670 0.0 1 6.287333333333333 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [4, 3, 2, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [4, 3, 2, 7]]] with tinker type descriptions [[('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('C', '"Phenol C2"')]]
# [403, 401, 404, 401] = [[5, 6], [3, 4], [2], [3, 4]]
torsion 403 401 404 401 -0.670 0.0 1 5.7165 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [4, 5, 6, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [4, 5, 6, 7]]] with tinker type descriptions [[('C', '"Phenol C3"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"')]]
# [403, 402, 403, 401] = [[5, 6], [7], [5, 6], [3, 4]]
torsion 403 402 403 401 -0.670 0.0 1 6.287333333333333 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [9, 6, 7, 2]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [9, 6, 7, 2]]] with tinker type descriptions [[('H', '"Phenol H3"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"')]]
# [406, 403, 401, 404] = [[10, 11], [5, 6], [3, 4], [2]]
torsion 406 403 401 404 0.550 0.0 1 6.817333333333333 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [12, 3, 2, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [12, 3, 2, 7]]] with tinker type descriptions [[('H', '"Phenol H2"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('C', '"Phenol C2"')]]
# [408, 401, 404, 401] = [[8, 9], [3, 4], [2], [3, 4]]
torsion 408 401 404 401 0.550 0.0 1 6.246499999999999 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [10, 5, 6, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [10, 5, 6, 7]]] with tinker type descriptions [[('H', '"Phenol H4"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"')]]
# [407, 402, 403, 401] = [[12], [7], [5, 6], [3, 4]]
torsion 407 402 403 401 0.550 0.0 1 6.817333333333333 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [11, 4, 5, 6]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [11, 4, 5, 6]]] with tinker type descriptions [[('H', '"Phenol H3"'), ('C', '"Phenol C3"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"')]]
# [406, 403, 402, 403] = [[10, 11], [5, 6], [7], [5, 6]]
torsion 406 403 402 403 0.550 0.0 1 11.384 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [8, 7, 6, 5]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [8, 7, 6, 5]]] with tinker type descriptions [[('H', '"Phenol H2"'), ('C', '"Phenol C2"'), ('C', '"Phenol C3"'), ('C', '"Phenol C4"')]]
# [408, 401, 403, 402] = [[8, 9], [3, 4], [5, 6], [7]]
torsion 408 401 403 402 0.550 0.0 1 11.384 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [9, 6, 7, 8]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [9, 6, 7, 8]]] with tinker type descriptions [[('H', '"Phenol H3"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('H', '"Phenol H2"')]]
# [406, 403, 401, 408] = [[10, 11], [5, 6], [3, 4], [8, 9]]
torsion 406 403 401 408 0.000 0.0 1 6.355333333333333 180.0 2 0.000 0.0 3
# matching SMARTS from molecule [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [10, 5, 6, 9]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [10, 5, 6, 9]]] with tinker type descriptions [[('H', '"Phenol H4"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('H', '"Phenol H3"')]]
# [407, 402, 403, 406] = [[12], [7], [5, 6], [10, 11]]
torsion 407 402 403 406 0.000 0.0 1 6.355333333333333 180.0 2 0.000 0.0 3
#SOLUTE-SMARTS 409 [#1][O;D2][#6]
SOLUTE 409 2.6533 3.392 2.9044
#SOLUTE-SMARTS 408 [#1][#6;D3]
SOLUTE 408 2.574 2.758 2.9054
#SOLUTE-SMARTS 406 [#1][#6;D3]
SOLUTE 406 2.574 2.758 2.9054
#SOLUTE-SMARTS 407 [#1][#6;D3]
SOLUTE 407 2.574 2.758 2.9054
#SOLUTE-SMARTS 401 c([cH0])
SOLUTE 401 3.8585 3.766 3.8448
#SOLUTE-SMARTS 404 [cH0]
SOLUTE 404 3.6909 3.766 4.4258
#SOLUTE-SMARTS 403 c(c([cH0]))
SOLUTE 403 3.8286 3.893 4.5084
#SOLUTE-SMARTS 402 c(c(c([cH0])))
SOLUTE 402 3.8286 3.893 4.5084
#SOLUTE-SMARTS 405 [O;D2][#6]
SOLUTE 405 3.1684 3.134 3.0999
# [405] = [[1]]
polarize 405 0.8122 0.3900 409
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]
# [404] = [[2]]
polarize 404 2.0645 0.3900 401
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]
# [401] = [[3, 4]]
polarize 401 2.0645 0.3900 404 403 408
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]
# [403] = [[5, 6]]
polarize 403 2.0645 0.3900 401 402 406
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]
# [402] = [[7]]
polarize 402 2.0645 0.3900 403 407
# updated valence parameter database match, comments=H on C=C system SMARTS match = [H][c]
# [408] = [[8, 9]]
polarize 408 0.4318 0.3900 401
# updated valence parameter database match, comments=H on C=C system SMARTS match = [H][c]
# [406] = [[10, 11]]
polarize 406 0.4318 0.3900 403
# updated valence parameter database match, comments=H on C=C system SMARTS match = [H][c]
# [407] = [[12]]
polarize 407 0.4318 0.3900 402
# updated valence parameter database match, comments=H on HI SMARTS match = [H][O]
# [409] = [[13]]
polarize 409 0.4573 0.3900 405
#
# Multipoles from Electrostatic Potential Fitting
#
# [405] = [[1]]
multipole 405 409 404 -0.46429
0.16235 0.00000 0.18717
-0.00450
0.00000 -0.46498
-0.06802 0.00000 0.46948
# [404] = [[2]]
multipole 404 -401 -401 0.33494
0.00000 0.00000 -0.07119
-0.20929
0.00000 -0.32070
0.00000 0.00000 0.52999
# [401] = [[3, 4]]
multipole 401 408 403 -0.12421
0.10145 0.00000 0.17813
0.25046
0.00000 -0.16706
0.01593 0.00000 -0.08340
# [403] = [[5, 6]]
multipole 403 406 402 0.08296
0.00308 0.00000 -0.12200
-0.21100
0.00000 -0.39448
0.04742 0.00000 0.60548
# [402] = [[7]]
multipole 402 -403 -403 -0.05316
0.00000 0.00000 -0.11286
0.23168
0.00000 -0.22811
0.00000 0.00000 -0.00357
# [408] = [[8, 9]]
multipole 408 401 403 0.00902
0.02376 0.00000 -0.17062
0.03893
0.00000 0.01177
-0.01143 0.00000 -0.05070
# [406] = [[10, 11]]
multipole 406 403 402 0.00755
0.01255 0.00000 -0.15814
0.12525
0.00000 -0.02015
0.00744 0.00000 -0.10510
# [407] = [[12]]
multipole 407 402 0.00466
0.00000 0.00000 -0.18447
0.03507
0.00000 0.03507
0.00000 0.00000 -0.07014
# [409] = [[13]]
multipole 409 405 404 0.22721
0.02996 0.00000 -0.02605
0.12347
0.00000 -0.13670
-0.08050 0.00000 0.01323
wrappers/python/tests/systems/phenol_water.xyz 0 → 100644
View file @ 939e0af5
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/tests/systems/ubiquitin.xyz 0 → 100644
View file @ 939e0af5
1406 CHROMOSOMAL PROTEIN 02-JAN-87 1UBQ
1 N 27.340000 24.430000 2.614000 231 2 5 6 7
2 CA 26.266000 25.413000 2.842000 8 1 3 8 9
3 C 26.913000 26.639000 3.531000 9 2 4 20
4 O 27.886000 26.463000 4.263000 11 3
5 H 26.957322 23.610886 2.163768 232 1
6 H 27.749563 24.166790 3.498917 232 1
7 H 28.050234 24.837662 2.022832 232 1
8 H 25.836817 25.718535 1.876365 12 2
9 C 25.112000 24.880000 3.649000 175 2 10 13 14
10 C 25.353000 24.860000 5.134000 177 9 11 15 16
11 S 23.930000 23.959000 5.904000 179 10 12
12 C 24.447000 23.984000 7.620000 180 11 17 18 19
13 H 24.889170 23.864281 3.290305 176 9
14 H 24.227564 25.492497 3.419606 176 9
15 H 25.383875 25.891483 5.514906 178 10
16 H 26.287692 24.320600 5.347069 178 10
17 H 23.700394 23.477176 8.249054 181 12
18 H 24.556823 25.021529 7.968528 181 12
19 H 25.412463 23.469188 7.733354 181 12
20 N 26.335000 27.770000 3.258000 7 3 21 24
21 CA 26.850000 29.021000 3.898000 8 20 22 25 26
22 C 26.100000 29.253000 5.202000 9 21 23 37
23 O 24.865000 29.024000 5.330000 11 22
24 HN 25.397827 27.762630 2.881498 10 20
25 H 27.924381 28.911121 4.106886 12 21
26 C 26.733000 30.148000 2.905000 167 21 27 31 32
27 C 26.882000 31.546000 3.409000 169 26 28 33 34
28 C 26.786000 32.562000 2.270000 171 27 29 30
29 O 27.783000 33.160000 1.870000 172 28
30 N 25.562000 32.733000 1.806000 173 28 35 36
31 H 25.772687 30.037694 2.379994 168 26
32 H 27.453604 29.961228 2.095157 168 26
33 H 27.852872 31.652359 3.915059 170 27
34 H 26.098885 31.753484 4.153098 170 27
35 HN 24.783595 32.220035 2.194655 174 30
36 HN 25.388871 33.382763 1.052386 174 30
37 N 26.849000 29.656000 6.217000 7 22 38 41
38 CA 26.235000 30.058000 7.497000 8 37 39 42 43
39 C 26.882000 31.428000 7.862000 9 38 40 56
40 O 27.906000 31.711000 7.264000 11 39
41 HN 27.822766 29.868133 6.053048 10 37
42 H 25.151479 30.188653 7.359475 12 38
43 C 26.344000 29.050000 8.645000 25 38 44 45 47
44 C 27.810000 28.748000 8.999000 27 43 46 48 49
45 C 25.491000 27.771000 8.287000 29 43 50 51 52
46 C 27.967000 28.087000 10.417000 31 44 53 54 55
47 H 25.866208 29.509441 9.522855 26 43
48 H 28.396131 29.678036 8.960483 28 44
49 H 28.243247 28.085612 8.235103 28 44
50 H 25.538944 27.015803 9.085361 30 45
51 H 25.847344 27.292225 7.362990 30 45
52 H 24.430238 28.020645 8.137130 30 45
53 H 29.021175 27.878662 10.652181 32 46
54 H 27.423470 27.132837 10.481412 32 46
55 H 27.577654 28.738807 11.212963 32 46
56 N 26.214000 32.097000 8.771000 7 39 57 60
57 CA 26.772000 33.436000 9.197000 8 56 58 61 62
58 C 27.151000 33.362000 10.650000 9 57 59 76
59 O 26.350000 32.778000 11.395000 11 58
60 HN 25.612248 31.592744 9.406390 10 56
61 H 27.663371 33.670185 8.596488 12 57
62 C 25.695000 34.498000 8.946000 61 57 63 69 70
63 C 25.288000 34.609000 7.499000 63 62 64 65
64 C 24.147000 33.966000 7.038000 64 63 66 71
65 C 26.136000 35.346000 6.640000 64 63 67 72
66 C 23.812000 34.031000 5.677000 66 64 68 73
67 C 25.810000 35.392000 5.267000 66 65 68 74
68 C 24.620000 34.778000 4.853000 68 66 67 75
69 H 26.082638 35.463579 9.302924 62 62
70 H 24.820926 34.245844 9.564394 62 62
71 H 23.539037 33.376159 7.723980 65 64
72 H 27.042669 35.806281 7.032673 65 65
73 H 22.917066 33.527508 5.311365 67 66
74 H 26.440885 35.950449 4.575466 67 67
75 H 24.336089 34.793661 3.800741 69 68
76 N 28.260000 33.943000 11.096000 7 58 77 80
77 CA 28.605000 33.965000 12.503000 8 76 78 81 82
78 C 28.638000 35.461000 12.900000 9 77 79 92
79 O 29.522000 36.103000 12.320000 11 78
80 HN 28.882010 34.383155 10.433077 10 76
81 H 27.823995 33.448943 13.080682 12 77
82 C 29.963000 33.317000 12.814000 15 77 83 84 85
83 C 30.211000 33.394000 14.304000 17 82 86 87 88
84 C 29.957000 31.838000 12.352000 17 82 89 90 91
85 H 30.730639 33.919511 12.306348 16 82
86 H 31.175284 32.941110 14.577947 18 83
87 H 29.429986 32.867576 14.872239 18 83
88 H 30.226924 34.435161 14.658585 18 83
89 H 30.917619 31.344551 12.561094 18 84
90 H 29.774598 31.752298 11.270619 18 84
91 H 29.174080 31.257605 12.862076 18 84
92 N 27.751000 35.867000 13.740000 7 78 93 96
93 CA 27.691000 37.315000 14.143000 8 92 94 97 98
94 C 28.469000 37.475000 15.420000 9 93 95 114
95 O 28.213000 36.753000 16.411000 11 94
96 HN 27.248070 35.184652 14.289147 10 92
97 H 28.145811 37.934357 13.355889 12 93
98 C 26.219000 37.684000 14.307000 182 93 99 103 104
99 C 25.884000 39.139000 14.615000 184 98 100 105 106
100 C 24.348000 39.296000 14.642000 186 99 101 107 108
101 C 23.865000 40.723000 14.749000 188 100 102 109 110
102 N 22.375000 40.720000 14.907000 190 101 111 112 113
103 H 25.789843 37.027699 15.078422 183 98
104 H 25.685996 37.358792 13.401380 183 98
105 H 26.305581 39.786526 13.832070 185 99
106 H 26.298245 39.411234 15.596983 185 99
107 H 23.932986 38.704702 15.471536 187 100
108 H 23.915260 38.828129 13.745432 187 100
109 H 24.095579 41.285126 13.832022 189 101
110 H 24.287213 41.214582 15.637866 189 101
111 HN 22.014865 41.692674 14.983214 191 102
112 HN 22.100749 40.199822 15.764789 191 102
113 HN 21.922833 40.265316 14.088216 191 102
114 N 29.426000 38.430000 15.446000 7 94 115 118
115 CA 30.225000 38.643000 16.662000 8 114 116 119 120
116 C 29.664000 39.839000 17.434000 9 115 117 128
117 O 28.850000 40.565000 16.859000 11 116
118 HN 29.429061 39.139828 14.727505 10 114
119 H 30.178885 37.743762 17.293858 12 115
120 C 31.744000 38.879000 16.299000 37 115 121 122 123
121 OH 31.737000 40.257000 15.824000 39 120 124
122 C 32.260000 37.969000 15.171000 41 120 125 126 127
123 H 32.309279 38.843506 17.241974 38 120
124 HO 32.621602 40.468806 15.586899 40 121
125 H 33.319457 38.162571 14.947211 42 122
126 H 31.696446 38.120661 14.238581 42 122
127 H 32.171555 36.905188 15.436485 42 122
128 N 30.132000 40.069000 18.642000 7 116 129 132
129 CA 29.607000 41.180000 19.467000 8 128 130 133 134
130 C 30.075000 42.538000 18.984000 9 129 131 147
131 O 29.586000 43.570000 19.483000 11 130
132 HN 30.966900 39.587254 18.943601 10 128
133 H 28.507428 41.149310 19.467340 12 129
134 C 29.919000 40.890000 20.938000 19 129 135 138 139
135 C 29.183000 39.722000 21.581000 21 134 136 137 140
136 C 29.308000 39.750000 23.095000 23 135 141 142 143
137 C 27.700000 39.721000 21.228000 23 135 144 145 146
138 H 29.735680 41.811228 21.510480 20 134
139 H 31.005687 40.747175 21.031338 20 134
140 H 29.658907 38.800704 21.213950 22 135
141 H 28.776833 38.906873 23.560831 24 136
142 H 28.888550 40.674312 23.518920 24 136
143 H 30.358558 39.691201 23.415734 24 136
144 H 27.173211 38.875654 21.694780 24 137
145 H 27.542287 39.644377 20.142065 24 137
146 H 27.202709 40.642172 21.565852 24 137
147 N 30.991000 42.571000 17.998000 7 130 148 151
148 CA 31.422000 43.940000 17.553000 8 147 149 152 153
149 C 30.755000 44.351000 16.277000 9 148 150 161
150 O 31.207000 45.268000 15.566000 11 149
151 HN 31.027594 41.807447 17.337888 10 147
152 H 31.190384 44.672008 18.340730 12 148
153 C 32.979000 43.918000 17.445000 37 148 154 155 156
154 OH 33.174000 43.067000 16.265000 39 153 157
155 C 33.657000 43.319000 18.672000 41 153 158 159 160
156 H 33.298066 44.939044 17.188747 38 153
157 HO 34.101344 43.000041 16.126615 40 154
158 H 34.752127 43.316212 18.568617 42 155
159 H 33.342454 42.278567 18.840996 42 155
160 H 33.416699 43.884894 19.584151 42 155
161 N 29.721000 43.673000 15.885000 1 149 162 165
162 CA 28.978000 43.960000 14.678000 2 161 163 166 167
163 C 29.604000 43.507000 13.393000 3 162 164 168
164 O 29.219000 43.981000 12.301000 5 163
165 HN 29.416576 42.898249 16.457003 4 161
166 H 27.965166 43.539045 14.761450 6 162
167 H 28.767773 45.038368 14.623893 6 162
168 N 30.563000 42.623000 13.495000 7 163 169 172
169 CA 31.191000 42.012000 12.331000 8 168 170 173 174
170 C 30.459000 40.666000 12.130000 9 169 171 190
171 O 30.253000 39.991000 13.133000 11 170
172 HN 30.879981 42.353946 14.415453 10 168
173 H 31.032262 42.651425 11.450126 12 169
174 C 32.672000 41.717000 12.505000 182 169 175 179 180
175 C 33.280000 41.086000 11.227000 184 174 176 181 182
176 C 34.762000 40.799000 11.470000 186 175 177 183 184
177 C 35.614000 40.847000 10.240000 188 176 178 185 186
178 N 35.100000 40.073000 9.101000 190 177 187 188 189
179 H 32.781706 41.026548 13.354259 183 174
180 H 33.180737 42.664716 12.735265 183 174
181 H 33.174843 41.786854 10.385724 185 175
182 H 32.756870 40.146091 10.996987 185 175
183 H 34.871323 39.817431 11.954325 187 176
184 H 35.155046 41.504660 12.216698 187 176
185 H 36.629820 40.481960 10.451791 189 177
186 H 35.749613 41.883245 9.896771 189 177
187 HN 35.741778 40.153565 8.286610 191 178
188 HN 34.162626 40.422345 8.816591 191 178
189 HN 35.013514 39.067737 9.353123 191 178
190 N 30.163000 40.338000 10.886000 7 170 191 194
191 CA 29.542000 39.020000 10.653000 8 190 192 195 196
192 C 30.494000 38.261000 9.729000 9 191 193 204
193 O 30.849000 38.850000 8.706000 11 192
194 HN 30.661723 40.784850 10.129891 10 190
195 H 29.451506 38.482652 11.608546 12 191
196 C 28.113000 39.049000 10.015000 37 191 197 198 199
197 OH 27.280000 39.722000 10.996000 39 196 200
198 C 27.588000 37.635000 9.715000 41 196 201 202 203
199 H 28.173107 39.686128 9.120319 38 196
200 HO 26.410755 39.755078 10.639744 40 197
201 H 26.583754 37.662512 9.266967 42 198
202 H 27.521360 37.025562 10.628315 42 198
203 H 28.244170 37.099959 9.012738 42 198
204 N 30.795000 37.015000 10.095000 7 192 205 208
205 CA 31.720000 36.289000 9.176000 8 204 206 209 210
206 C 30.955000 35.211000 8.459000 9 205 207 223
207 O 30.025000 34.618000 9.040000 11 206
208 HN 30.121804 36.485833 10.630620 10 204
209 H 32.136318 36.994237 8.441615 12 205
210 C 32.995000 35.883000 9.934000 25 205 211 212 214
211 C 33.306000 34.381000 9.840000 27 210 213 215 216
212 C 33.109000 36.381000 11.435000 29 210 217 218 219
213 C 34.535000 34.028000 10.720000 31 211 220 221 222
214 H 33.829772 36.435867 9.478486 26 210
215 H 33.514875 34.114061 8.793523 28 211
216 H 32.433454 33.803424 10.179218 28 211
217 H 34.047710 36.048098 11.901905 30 212
218 H 32.283390 35.997709 12.052622 30 212
219 H 33.083243 37.478746 11.500497 30 212
220 H 34.775958 32.955989 10.667730 32 213
221 H 34.358821 34.271730 11.778091 32 213
222 H 35.432059 34.580017 10.402882 32 213
223 N 31.244000 34.986000 7.197000 7 206 224 227
224 CA 30.505000 33.884000 6.512000 8 223 225 228 229
225 C 31.409000 32.680000 6.446000 9 224 226 237
226 O 32.619000 32.812000 6.125000 11 225
227 HN 32.150599 35.259748 6.845944 10 223
228 H 29.601907 33.633958 7.088109 12 224
229 C 30.091000 34.393000 5.078000 37 224 230 231 232
230 OH 31.440000 34.513000 4.487000 39 229 233
231 C 29.420000 35.756000 5.119000 41 229 234 235 236
232 H 29.570278 33.562009 4.579700 38 229
233 HO 31.325861 34.817726 3.605119 40 230
234 H 29.136824 36.098374 4.112724 42 231
235 H 30.082976 36.520942 5.549495 42 231
236 H 28.503843 35.738185 5.727554 42 231
237 N 30.884000 31.485000 6.666000 7 225 238 241
238 CA 31.677000 30.275000 6.639000 8 237 239 242 243
239 C 31.022000 29.288000 5.665000 9 238 240 256
240 O 29.809000 29.395000 5.545000 11 239
241 HN 29.895163 31.415321 6.859509 10 237
242 H 32.694637 30.510532 6.294123 12 238
243 C 31.562000 29.686000 8.045000 19 238 244 247 248
244 C 32.631000 29.444000 9.060000 21 243 245 246 249
245 C 33.814000 30.390000 9.030000 23 244 250 251 252
246 C 31.945000 29.449000 10.436000 23 244 253 254 255
247 H 30.888314 28.817938 7.993852 20 243
248 H 30.679399 30.131641 8.527099 20 243
249 H 33.004021 28.422125 8.896826 22 244
250 H 34.551169 30.141320 9.807650 24 245
251 H 33.503450 31.432124 9.195942 24 245
252 H 34.335959 30.355098 8.062353 24 245
253 H 32.666039 29.276285 11.248572 24 246
254 H 31.177325 28.664523 10.508602 24 246
255 H 31.449624 30.410142 10.638012 24 246
256 N 31.834000 28.412000 5.125000 7 239 257 260
257 CA 31.220000 27.341000 4.275000 8 256 258 261 262
258 C 31.440000 26.079000 5.080000 9 257 259 271
259 O 32.576000 25.802000 5.461000 11 258
260 HN 32.727499 28.237799 5.562509 10 256
261 H 30.140810 27.527462 4.172135 12 257
262 C 31.827000 27.262000 2.894000 153 257 263 267 268
263 C 31.363000 28.410000 1.962000 155 262 264 269 270
264 C 31.671000 28.291000 0.498000 157 263 265 266
265 O 30.869000 28.621000 -0.366000 158 264
266 O 32.835000 27.861000 0.278000 158 264
267 H 31.552082 26.289805 2.458962 154 262
268 H 32.921253 27.285526 3.003803 154 262
269 H 31.746687 29.368637 2.341210 156 263
270 H 30.284739 28.580083 2.097738 156 263
271 N 30.310000 25.458000 5.384000 7 258 272 275
272 CA 30.288000 24.245000 6.193000 8 271 273 276 277
273 C 29.279000 23.227000 5.641000 9 272 274 287
274 O 28.478000 23.522000 4.725000 11 273
275 HN 29.437006 25.836286 5.045059 10 271
276 H 31.291910 23.795635 6.208374 12 272
277 C 29.903000 24.590000 7.665000 15 272 278 279 280
278 C 30.862000 25.496000 8.389000 17 277 281 282 283
279 C 28.476000 25.135000 7.705000 17 277 284 285 286
280 H 29.847863 23.638635 8.214421 16 277
281 H 30.530291 25.697178 9.418319 18 278
282 H 30.962081 26.467356 7.882590 18 278
283 H 31.867773 25.054827 8.450535 18 278
284 H 28.168545 25.390105 8.729887 18 279
285 H 27.751710 24.402177 7.319807 18 279
286 H 28.373274 26.045996 7.097107 18 279
287 N 29.380000 22.057000 6.232000 7 273 288 291
288 CA 28.468000 20.940000 5.980000 8 287 289 292 293
289 C 27.819000 20.609000 7.316000 9 288 290 302
290 O 28.449000 20.674000 8.360000 11 289
291 HN 30.128244 21.921311 6.896695 10 287
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689 C 30.205000 30.168000 17.129000 23 687 696 697 698
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721 O 20.821000 27.734000 19.749000 11 720
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730 C 19.593000 27.465000 14.021000 68 728 729 737
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733 H 21.980899 29.683371 14.986253 65 726
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763 C 19.634000 23.885000 21.531000 186 762 764 770 771
764 C 18.791000 24.221000 20.313000 188 763 765 772 773
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766 H 21.888925 24.727500 22.797220 183 761
767 H 21.549333 25.654100 21.343482 183 761
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769 H 19.513589 24.773328 23.482655 185 762
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772 H 18.632305 23.330039 19.687697 189 764
773 H 19.219565 25.070778 19.761448 189 764
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784 C 27.553000 27.356000 24.695000 169 783 785 790 791
785 C 28.262000 27.576000 26.020000 171 784 786 787
786 O 29.189000 26.840000 26.335000 172 785
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789 H 25.593684 27.848290 25.512555 168 783
790 H 27.622191 28.269072 24.085482 170 784
791 H 28.026016 26.519377 24.159913 170 784
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793 HN 28.181180 28.811752 27.636397 174 787
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799 H 25.961603 23.845075 20.934910 12 795
800 C 27.043000 24.992000 19.571000 19 795 801 804 805
801 C 25.931000 25.844000 18.959000 21 800 802 803 806
802 C 26.203000 26.083000 17.471000 23 801 807 808 809
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811 H 24.303605 25.014873 20.129993 24 803
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821 C 28.722000 19.047000 25.066000 157 820 822 823
822 O 29.139000 18.132000 25.746000 158 821
823 O 27.777000 19.842000 25.367000 158 821
824 H 27.600833 20.070106 22.409538 154 819
825 H 27.707709 20.998449 23.834018 154 819
826 H 30.271717 19.842533 23.807703 156 820
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833 H 32.468934 21.488406 19.808741 12 829
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835 C 34.174000 22.129000 21.354000 139 834 836 837
836 O 35.252000 22.322000 21.958000 140 835
837 O 33.544000 23.086000 20.883000 140 835
838 H 34.342172 20.090433 20.673838 138 834
839 H 33.504654 20.283626 22.244632 138 834
840 N 31.697000 18.311000 20.406000 1 830 841 844
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842 C 30.320000 16.698000 19.051000 3 841 843 847
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853 C 26.926000 18.191000 18.892000 202 848 854 860 861
854 C 26.621000 17.799000 20.352000 204 853 855 862 863
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864 H 25.913146 16.064661 19.227675 207 855
865 H 25.060320 16.348338 20.834652 207 855
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892 C 27.426000 22.616000 11.902000 21 891 893 894 897
893 C 27.718000 23.341000 10.578000 23 892 898 899 900
894 C 27.380000 23.721000 12.955000 23 892 901 902 903
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910 C 23.059000 17.326000 11.154000 33 905 911 912 913
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920 H 21.875876 16.683402 15.623391 12 916
921 C 23.461000 17.331000 16.741000 137 916 922 925 926
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929 C 20.142000 21.590000 15.149000 9 928 930 948
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932 H 20.503434 20.962660 17.169696 12 928
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939 C 24.517000 21.470000 20.030000 77 937 938 940
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942 H 22.718800 22.409659 15.695524 71 933
943 H 24.707252 21.439204 16.650182 74 935
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945 H 26.088449 20.967167 18.662615 76 937
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971 C 24.123000 24.981000 14.195000 31 969 978 979 980
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973 H 22.179694 23.992311 14.241186 28 969
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994 H 17.598310 23.277064 8.966146 170 988
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1003 H 22.724754 26.789474 5.493880 12 999
1004 C 21.631000 26.642000 3.731000 182 999 1005 1009 1010
1005 C 20.210000 26.423000 3.175000 184 1004 1006 1011 1012
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1007 C 19.202000 25.857000 0.891000 188 1006 1008 1015 1016
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1011 H 19.529196 27.174796 3.600803 185 1005
1012 H 19.872445 25.405272 3.420531 185 1005
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1014 H 20.233319 27.658695 1.401935 187 1006
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1016 H 19.422823 25.856163 -0.186607 189 1007
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1020 N 22.099000 29.163000 5.605000 7 1000 1021 1024
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1030 O 21.954000 30.152000 1.535000 158 1028
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1044 H 22.576104 28.467932 10.005155 34 1041
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1046 N 22.241000 31.873000 11.241000 7 1037 1047 1050
1047 CA 23.212000 32.762000 11.891000 8 1046 1048 1051 1052
1048 C 23.509000 32.224000 13.290000 9 1047 1049 1060
1049 O 22.544000 31.942000 14.034000 11 1048
1050 HN 21.332249 31.755330 11.665766 10 1046
1051 H 24.140547 32.785098 11.301706 12 1047
1052 C 22.699000 34.267000 11.985000 37 1047 1053 1054 1055
1053 OH 22.495000 34.690000 10.589000 39 1052 1056
1054 C 23.727000 35.131000 12.722000 41 1052 1057 1058 1059
1055 H 21.718606 34.242074 12.483202 38 1052
1056 HO 22.190705 35.579018 10.614539 40 1053
1057 H 23.395328 36.176890 12.800151 42 1054
1058 H 24.698083 35.134273 12.205292 42 1054
1059 H 23.902849 34.767036 13.745038 42 1054
1060 N 24.790000 32.021000 13.618000 7 1048 1061 1064
1061 CA 25.149000 31.609000 14.980000 8 1060 1062 1065 1066
1062 C 25.698000 32.876000 15.669000 9 1061 1063 1079
1063 O 26.158000 33.730000 14.894000 11 1062
1064 HN 25.513445 32.368480 13.004823 10 1060
1065 H 24.248110 31.264519 15.508895 12 1061
1066 C 26.310000 30.594000 14.967000 19 1061 1067 1070 1071
1067 C 26.290000 29.480000 13.960000 21 1066 1068 1069 1072
1068 C 27.393000 28.442000 14.229000 23 1067 1073 1074 1075
1069 C 24.942000 28.807000 13.952000 23 1067 1076 1077 1078
1070 H 26.410200 30.181921 15.981963 20 1066
1071 H 27.251049 31.157759 14.885736 20 1066
1072 H 26.477412 29.933141 12.975348 22 1067
1073 H 27.373193 27.628908 13.488399 24 1068
1074 H 27.282511 27.981809 15.221984 24 1068
1075 H 28.394337 28.895571 14.189047 24 1068
1076 H 24.903528 27.986195 13.220700 24 1069
1077 H 24.138686 29.512534 13.693334 24 1069
1078 H 24.696919 28.379643 14.935515 24 1069
1079 N 25.621000 32.945000 16.950000 7 1062 1080 1083
1080 CA 26.179000 34.127000 17.650000 8 1079 1081 1084 1085
1081 C 27.475000 33.651000 18.304000 9 1080 1082 1097
1082 O 27.507000 32.587000 18.958000 11 1081
1083 HN 25.448572 32.100432 17.476377 10 1079
1084 H 26.405628 34.914927 16.916645 12 1080
1085 C 25.214000 34.565000 18.780000 106 1080 1086 1091 1092
1086 C 23.978000 35.121000 18.126000 108 1085 1087 1088
1087 N 23.853000 36.432000 17.781000 109 1086 1089 1093
1088 C 22.824000 34.514000 17.782000 111 1086 1090 1094
1089 C 22.674000 36.627000 17.200000 113 1087 1090 1095
1090 N 22.045000 35.455000 17.173000 115 1088 1089 1096
1091 H 25.714401 35.349380 19.366810 107 1085
1092 H 24.958223 33.673074 19.370802 107 1085
1093 HN 24.564328 37.143798 17.947603 110 1087
1094 H 22.573242 33.461244 17.912096 112 1088
1095 H 22.299126 37.564905 16.790240 114 1089
1096 HN 21.116519 35.281607 16.787958 116 1090
1097 N 28.525000 34.447000 18.189000 7 1081 1098 1101
1098 CA 29.801000 34.145000 18.829000 8 1097 1099 1102 1103
1099 C 30.052000 35.042000 20.004000 9 1098 1100 1116
1100 O 30.105000 36.305000 19.788000 11 1099
1101 HN 28.440861 35.290957 17.640587 10 1097
1102 H 29.806564 33.096012 19.160048 12 1098
1103 C 30.925000 34.304000 17.753000 19 1098 1104 1107 1108
1104 C 32.345000 34.183000 18.358000 21 1103 1105 1106 1109
1105 C 32.555000 32.783000 18.870000 23 1104 1110 1111 1112
1106 C 33.361000 34.491000 17.245000 23 1104 1113 1114 1115
1107 H 30.801194 35.288232 17.277649 20 1103
1108 H 30.774073 33.527062 16.989071 20 1103
1109 H 32.389622 34.872230 19.214137 22 1104
1110 H 33.556022 32.658128 19.308590 24 1105
1111 H 32.455676 32.038702 18.066162 24 1105
1112 H 31.822765 32.522418 19.648414 24 1105
1113 H 34.395999 34.421924 17.611067 24 1106
1114 H 33.224519 35.505158 16.841446 24 1106
1115 H 33.264908 33.789172 16.403451 24 1106
1116 N 30.124000 34.533000 21.191000 7 1099 1117 1120
1117 CA 30.479000 35.369000 22.374000 8 1116 1118 1121 1122
1118 C 31.901000 34.910000 22.728000 9 1117 1119 1132
1119 O 32.190000 33.696000 22.635000 11 1118
1120 HN 30.074451 33.529848 21.297447 10 1116
1121 H 30.497436 36.429387 22.082041 12 1117
1122 C 29.472000 35.181000 23.498000 15 1117 1123 1124 1125
1123 C 29.821000 35.957000 24.765000 17 1122 1126 1127 1128
1124 C 28.049000 35.454000 23.071000 17 1122 1129 1130 1131
1125 H 29.460876 34.108884 23.743851 16 1122
1126 H 29.073069 35.798503 25.555871 18 1123
1127 H 29.871664 37.039433 24.575863 18 1123
1128 H 30.796063 35.650741 25.171766 18 1123
1129 H 27.342387 35.310835 23.901784 18 1124
1130 H 27.735126 34.784599 22.256515 18 1124
1131 H 27.925091 36.486116 22.711302 18 1124
1132 N 32.763000 35.831000 23.090000 7 1118 1133 1136
1133 CA 34.145000 35.472000 23.481000 8 1132 1134 1137 1138
1134 C 34.239000 35.353000 24.979000 9 1133 1135 1151
1135 O 33.707000 36.197000 25.728000 11 1134
1136 HN 32.432443 36.769067 23.265677 10 1132
1137 H 34.419980 34.512600 23.018467 12 1133
1138 C 35.114000 36.564000 22.907000 19 1133 1139 1142 1143
1139 C 35.926000 35.979000 21.737000 21 1138 1140 1141 1144
1140 C 35.003000 35.084000 20.920000 23 1139 1145 1146 1147
1141 C 36.533000 37.087000 20.917000 23 1139 1148 1149 1150
1142 H 35.790877 36.874588 23.716551 20 1138
1143 H 34.502156 37.407865 22.555518 20 1138
1144 H 36.714666 35.350021 22.175624 22 1139
1145 H 35.528201 34.633976 20.064639 24 1140
1146 H 34.146158 35.644927 20.518524 24 1140
1147 H 34.598561 34.259347 21.525290 24 1140
1148 H 37.118893 36.692426 20.073768 24 1141
1149 H 37.208097 37.713062 21.518905 24 1141
1150 H 35.761593 37.749183 20.496946 24 1141
1151 N 34.930000 34.384000 25.451000 7 1134 1152 1155
1152 CA 35.161000 34.174000 26.896000 8 1151 1153 1156 1157
1153 C 36.671000 34.296000 27.089000 9 1152 1154 1175
1154 O 37.305000 33.233000 26.795000 11 1153
1155 HN 35.339230 33.727879 24.801280 10 1151
1156 H 34.652698 34.964377 27.467782 12 1152
1157 C 34.717000 32.760000 27.286000 202 1152 1158 1164 1165
1158 C 35.752000 32.054000 28.160000 204 1157 1159 1166 1167
1159 C 35.612000 30.577000 28.044000 206 1158 1160 1168 1169
1160 N 35.040000 30.252000 26.730000 208 1159 1161 1170
1161 C 34.338000 29.103000 26.650000 210 1160 1162 1163
1162 N 34.110000 28.437000 27.768000 211 1161 1171 1172
1163 N 34.014000 28.657000 25.457000 211 1161 1173 1174
1164 H 34.554420 32.189178 26.359863 203 1157
1165 H 33.762065 32.842290 27.825748 203 1157
1166 H 35.613286 32.354724 29.208963 205 1158
1167 H 36.762979 32.352798 27.845928 205 1158
1168 H 34.944323 30.208084 28.836533 207 1159
1169 H 36.601210 30.105691 28.140595 207 1159
1170 HN 35.480703 30.633028 25.904955 209 1160
1171 HN 34.440243 28.756983 28.667250 212 1162
1172 HN 33.585591 27.575009 27.722550 212 1162
1173 HN 34.270643 29.141069 24.608524 212 1163
1174 HN 33.488373 27.797559 25.385046 212 1163
1175 N 37.197000 35.397000 27.513000 7 1153 1176 1179
1176 CA 38.668000 35.502000 27.680000 8 1175 1177 1180 1181
1177 C 39.076000 34.931000 29.031000 9 1176 1178 1194
1178 O 38.297000 34.946000 29.996000 11 1177
1179 HN 36.603734 36.084907 27.954497 10 1175
1180 H 39.169602 34.941062 26.877664 12 1176
1181 C 39.080000 36.941000 27.406000 19 1176 1182 1185 1186
1182 C 39.502000 37.340000 26.002000 21 1181 1183 1184 1187
1183 C 38.684000 36.647000 24.923000 23 1182 1188 1189 1190
1184 C 39.337000 38.854000 25.862000 23 1182 1191 1192 1193
1185 H 39.866641 37.210420 28.126145 20 1181
1186 H 38.269527 37.597215 27.756023 20 1181
1187 H 40.552965 37.037477 25.883878 22 1182
1188 H 39.004723 36.948992 23.915063 24 1183
1189 H 37.613764 36.885731 25.010192 24 1183
1190 H 38.780207 35.552804 24.981988 24 1183
1191 H 39.629141 39.202265 24.860319 24 1184
1192 H 39.956544 39.397912 26.590235 24 1184
1193 H 38.294253 39.164413 26.024243 24 1184
1194 N 40.294000 34.412000 29.045000 7 1177 1195 1198
1195 CA 40.873000 33.802000 30.253000 8 1194 1196 1199 1200
1196 C 41.765000 34.829000 30.944000 9 1195 1197 1218
1197 O 42.945000 34.994000 30.583000 11 1196
1198 HN 40.844275 34.435448 28.198391 10 1194
1199 H 40.064744 33.499568 30.935098 12 1195
1200 C 41.651000 32.529000 29.923000 202 1195 1201 1207 1208
1201 C 41.608000 31.444000 30.989000 204 1200 1202 1209 1210
1202 C 41.896000 30.080000 30.456000 206 1201 1203 1211 1212
1203 N 43.311000 29.735000 30.563000 208 1202 1204 1213
1204 C 44.174000 29.905000 29.554000 210 1203 1205 1206
1205 N 43.754000 30.312000 28.356000 211 1204 1214 1215
1206 N 45.477000 29.726000 29.763000 211 1204 1216 1217
1207 H 42.693524 32.813565 29.717654 203 1200
1208 H 41.267209 32.135648 28.970121 203 1200
1209 H 40.621928 31.447079 31.476497 205 1201
1210 H 42.325087 31.685155 31.787518 205 1201
1211 H 41.582908 30.023585 29.403009 207 1202
1212 H 41.294840 29.337975 31.001899 207 1202
1213 HN 43.640286 29.353568 31.438317 209 1203
1214 HN 42.782824 30.507076 28.158866 212 1205
1215 HN 44.432147 30.430000 27.616883 212 1205
1216 HN 45.851084 29.463213 30.663613 212 1206
1217 HN 46.116070 29.857855 28.992089 212 1206
1218 N 41.165000 35.531000 31.898000 1 1196 1219 1222
1219 CA 41.845000 36.550000 32.686000 2 1218 1220 1223 1224
1220 C 41.251000 37.941000 32.588000 3 1219 1221 1225
1221 O 41.102000 38.523000 31.500000 5 1220
1222 HN 40.189472 35.349581 32.086501 4 1218
1223 H 41.877331 36.237984 33.740325 6 1219
1224 H 42.907689 36.583827 32.403957 6 1219
1225 N 40.946000 38.472000 33.757000 1 1220 1226 1229
1226 CA 40.373000 39.813000 33.944000 2 1225 1227 1230 1231
1227 C 40.031000 39.992000 35.432000 233 1226 1228 1232
1228 O 38.933000 40.525000 35.687000 234 1227
1229 HN 41.118701 37.917011 34.582991 4 1225
1230 H 41.109590 40.572341 33.642610 6 1226
1231 H 39.456824 39.907953 33.342663 6 1226
1232 O 40.862000 39.575000 36.251000 234 1227
1233 O 45.747000 30.081000 19.708000 349 1234 1235
1234 H 46.659019 30.278491 19.482569 350 1233
1235 H 45.171594 30.365843 18.994297 350 1233
1236 O 19.168000 31.868000 17.050000 349 1237 1238
1237 H 18.927666 32.668600 16.577899 350 1236
1238 H 18.782368 31.886282 17.928951 350 1236
1239 O 32.010000 38.387000 19.636000 349 1240 1241
1240 H 31.988077 38.961038 20.405155 350 1239
1241 H 32.214255 38.905908 18.854582 350 1239
1242 O 42.084000 27.361000 21.953000 349 1243 1244
1243 H 41.791961 26.561772 21.508536 350 1242
1244 H 42.110824 27.209174 22.900539 350 1242
1245 O 21.314000 20.644000 8.719000 349 1246 1247
1246 H 20.784767 20.005670 9.202785 350 1245
1247 H 21.602358 20.257676 7.888817 350 1245
1248 O 31.965000 38.637000 3.699000 349 1249 1250
1249 H 32.901452 38.458343 3.586132 350 1248
1250 H 31.840989 39.247439 4.429469 350 1248
1251 O 27.707000 15.908000 4.653000 349 1252 1253
1252 H 27.740919 15.585188 5.556461 350 1251
1253 H 28.374061 15.460281 4.127474 350 1251
1254 O 19.969000 32.720000 14.769000 349 1255 1256
1255 H 20.643946 33.395549 14.867390 350 1254
1256 H 19.663879 32.443172 15.636103 350 1254
1257 O 29.847000 13.577000 10.864000 349 1258 1259
1258 H 30.120893 13.146130 11.676978 350 1257
1259 H 30.618246 13.758398 10.321898 350 1257
1260 O 23.893000 27.864000 1.501000 349 1261 1262
1261 H 24.569481 28.539521 1.413563 350 1260
1262 H 23.146333 28.219435 1.988600 350 1260
1263 O 19.638000 23.312000 4.775000 349 1264 1265
1264 H 19.342780 23.584237 5.646970 350 1263
1265 H 20.188949 22.529711 4.852965 350 1263
1266 O 34.628000 29.369000 4.779000 349 1267 1268
1267 H 35.258484 28.791252 5.215231 350 1266
1268 H 34.586701 30.207704 5.244263 350 1266
1269 O 42.240000 24.744000 25.707000 349 1270 1271
1270 H 42.889130 25.392199 25.989963 350 1269
1271 H 42.647629 23.875456 25.674305 350 1269
1272 O 30.290000 42.500000 8.820000 349 1273 1274
1273 H 30.598639 42.372011 7.920022 350 1272
1274 H 30.508849 43.388423 9.110533 350 1272
1275 O 24.512000 39.162000 10.841000 349 1276 1277
1276 H 24.633623 38.773949 11.710612 350 1275
1277 H 24.414342 38.463845 10.189354 350 1275
1278 O 26.557000 43.450000 19.940000 349 1279 1280
1279 H 27.452023 43.797101 19.932574 350 1278
1280 H 26.466546 42.812167 20.651749 350 1278
1281 O 42.535000 22.385000 13.872000 349 1282 1283
1282 H 42.843780 21.942923 14.666243 350 1281
1283 H 43.287297 22.720293 13.378819 350 1281
1284 O 42.440000 26.381000 12.686000 349 1285 1286
1285 H 43.251328 26.886106 12.595368 350 1284
1286 H 41.923198 26.732785 13.414534 350 1284
1287 O 22.651000 14.457000 13.085000 349 1288 1289
1288 H 22.576757 13.955132 13.899995 350 1287
1289 H 22.668784 13.854279 12.337998 350 1287
1290 O 35.325000 26.551000 23.202000 349 1291 1292
1291 H 36.238760 26.298109 23.051372 350 1290
1292 H 35.122784 26.479475 24.137731 350 1290
1293 O 23.629000 20.940000 3.146000 349 1294 1295
1294 H 23.127024 20.129633 3.259692 350 1293
1295 H 24.277670 20.819964 2.448563 350 1293
1296 O 25.928000 21.774000 2.325000 349 1297 1298
1297 H 26.563428 21.252263 1.829398 350 1296
1298 H 26.268108 21.939757 3.207299 350 1296
1299 O 33.388000 21.973000 5.659000 349 1300 1301
1300 H 33.667418 22.877295 5.819548 350 1299
1301 H 33.956296 21.575006 4.995494 350 1299
1302 O 18.326000 23.911000 17.697000 349 1303 1304
1303 H 17.502682 23.803238 17.215196 350 1302
1304 H 18.357822 24.788589 18.084847 350 1302
1305 O 18.160000 27.072000 10.662000 349 1306 1307
1306 H 17.770706 27.947761 10.606393 350 1305
1307 H 17.632183 26.453676 10.151427 350 1305
1308 O 34.746000 17.167000 18.219000 349 1309 1310
1309 H 34.478033 16.467860 18.819830 350 1308
1310 H 35.267438 17.816906 18.695785 350 1308
1311 O 19.801000 32.364000 20.210000 349 1312 1313
1312 H 19.966954 32.930563 20.967011 350 1311
1313 H 18.956025 31.921781 20.319820 350 1311
1314 O 30.285000 26.829000 22.191000 349 1315 1316
1315 H 30.203883 26.073945 22.778292 350 1314
1316 H 30.867331 27.481635 22.586674 350 1314
1317 O 44.612000 32.306000 16.961000 349 1318 1319
1318 H 44.465294 32.883244 16.208094 350 1317
1319 H 45.129302 31.545568 16.685787 350 1317
1320 O 16.287000 25.999000 13.142000 349 1321 1322
1321 H 16.171819 25.308343 12.485245 350 1320
1322 H 15.841716 26.797387 12.848913 350 1320
1323 O 27.101000 42.135000 15.494000 349 1324 1325
1324 H 26.866492 42.817657 14.861082 350 1323
1325 H 28.018806 41.883129 15.368332 350 1323
1326 O 37.209000 23.795000 21.367000 349 1327 1328
1327 H 37.952057 23.606106 20.789258 350 1326
1328 H 36.571302 23.079420 21.313274 350 1326
1329 O 19.582000 32.034000 -0.685000 349 1330 1331
1330 H 19.153565 31.275446 -1.088285 350 1329
1331 H 20.119236 32.484691 -1.340634 350 1329
1332 O 28.824000 25.094000 0.886000 349 1333 1334
1333 H 29.398873 25.035673 0.119372 350 1332
1334 H 28.463867 24.226247 1.083252 350 1332
1335 O 25.146000 19.162000 25.323000 349 1336 1337
1336 H 24.275603 19.460627 25.596552 350 1335
1337 H 25.817004 19.615040 25.838857 350 1335
1338 O 20.747000 37.769000 14.674000 349 1339 1340
1339 H 20.961810 38.540908 15.202787 350 1338
1340 H 19.808177 37.769090 14.473471 350 1338
1341 O 16.035000 17.841000 8.765000 349 1342 1343
1342 H 15.232420 17.531950 9.191561 350 1341
1343 H 16.772804 17.287300 9.030823 350 1341
1344 O 35.712000 46.814000 12.926000 349 1345 1346
1345 H 36.322494 46.708719 13.659357 350 1344
1346 H 35.122509 47.550729 13.103005 350 1344
1347 O 15.570000 27.475000 7.482000 349 1348 1349
1348 H 14.779817 27.643154 8.000590 350 1347
1349 H 15.924105 26.611846 7.708218 350 1347
1350 O 33.447000 21.075000 2.918000 349 1351 1352
1351 H 33.832478 20.571969 3.639087 350 1350
1352 H 33.988835 21.847340 2.740502 350 1350
1353 O 41.116000 39.021000 13.061000 349 1354 1355
1354 H 41.941956 39.311597 12.667362 350 1353
1355 H 41.260737 38.801737 13.984350 350 1353
1356 O 32.346000 13.689000 18.912000 349 1357 1358
1357 H 32.808893 13.327910 19.671568 350 1356
1358 H 32.509034 13.135715 18.144604 350 1356
1359 O 31.197000 13.048000 7.920000 349 1360 1361
1360 H 31.606697 12.262097 7.551075 350 1359
1361 H 31.603103 13.829998 7.539003 350 1359
1362 O 42.853000 39.375000 29.308000 349 1363 1364
1363 H 43.502578 39.918314 28.855830 350 1362
1364 H 43.252259 38.978940 30.086028 350 1362
1365 O 39.646000 23.959000 9.699000 349 1366 1367
1366 H 40.269279 23.229286 9.724309 350 1365
1367 H 39.782812 24.469649 8.897676 350 1365
1368 O 34.405000 45.181000 13.420000 349 1369 1370
1369 H 34.983788 45.775198 12.936747 350 1368
1370 H 34.499894 45.337295 14.362426 350 1368
1371 O 26.517000 24.300000 27.592000 349 1372 1373
1372 H 27.109351 24.142225 28.330801 350 1371
1373 H 26.520023 23.536453 27.010118 350 1371
1374 O 40.740000 38.734000 9.602000 349 1375 1376
1375 H 41.274716 38.165498 9.042997 350 1374
1376 H 41.310847 39.330894 10.091338 350 1374
1377 O 31.494000 18.276000 23.170000 349 1378 1379
1378 H 32.066610 18.063297 23.910591 350 1377
1379 H 31.446705 17.523964 22.575184 350 1377
1380 O 37.752000 30.947000 1.059000 349 1381 1382
1381 H 38.204717 30.368106 0.441320 350 1380
1382 H 38.328694 31.677158 1.295418 350 1380
1383 O 31.771000 16.941000 7.511000 349 1384 1385
1384 H 32.295450 16.647472 8.259594 350 1383
1385 H 31.787581 16.269501 6.825133 350 1383
1386 O 41.628000 24.537000 10.145000 349 1387 1388
1387 H 42.451780 24.223899 9.764271 350 1386
1388 H 41.708898 24.569877 11.101020 350 1386
1389 O 28.988000 22.175000 -1.744000 349 1390 1391
1390 H 28.405221 21.456430 -1.487826 350 1389
1391 H 29.412439 21.961500 -2.578188 350 1389
1392 O 14.882000 16.539000 10.692000 349 1393 1394
1393 H 14.549304 17.320244 11.139852 350 1392
1394 H 15.249784 15.931525 11.337994 350 1392
1395 O 32.589000 40.385000 7.523000 349 1396 1397
1396 H 33.151929 40.501794 8.291811 350 1395
1397 H 32.031002 41.158524 7.413915 350 1395
1398 O 38.363000 30.369000 5.579000 349 1399 1400
1399 H 37.745100 29.634627 5.556714 350 1398
1400 H 38.988590 30.239793 6.295619 350 1398
1401 O 27.841000 46.062000 17.589000 349 1402 1403
1402 H 27.959952 45.926627 18.531934 350 1401
1403 H 26.906989 46.010548 17.373185 350 1401
1404 O 37.667000 43.421000 17.000000 349 1405 1406
1405 H 37.771078 42.533793 16.648388 350 1404
1406 H 38.035983 43.460140 17.885392 350 1404
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