Mercurial > repos > bgruening > silicos_it
view shape-it/test_data/shapeit_on_CID30333_and_CID3037.sdf @ 0:bb92d30b4f52 draft
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| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2013 03:34:00 -0400 |
| parents | |
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3033 OpenBabel06221213273D 30 31 0 0 0 0 0 0 0 0999 V2000 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3033 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 18 39 29 42 38 35 30 25 33 28 32 36 26 24 40 11 27 37 7 41 10 19 43 8 6 16 44 23 34 14 15 31 9 13 17 21 22 5 12 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.18 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 5 -0.6 6 -0.14 7 0.1 8 0.2 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 16 anion 6 6 7 10 11 12 13 rings 6 9 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000BD900000001 > <PUBCHEM_MMFF94_ENERGY> 65.6362 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17386020514759110480 114674 6 16903282898360328323 11578080 2 17913245089295617604 11582403 64 14544541357940910356 11640471 11 18127963303313961600 12236239 1 18272088352834916308 12363563 72 18042978579496277287 12553582 1 18190740839094073615 12596599 1 18201439237582433270 12788726 201 18410285909464206003 13032168 30 18201440238019390274 13140716 1 18187086113919468457 13538477 17 18339642338307470464 13583140 156 17241914119188522922 13764800 53 17895191172601517065 13965767 371 17259888045752176376 14115302 16 18342181093776810149 14787075 74 17907866106787333628 15279307 12 18198622322777022915 15375462 189 18270674264943931347 15669948 3 18336550511731321249 16752209 62 18336841852664817743 16945 1 18188484791351783177 19433438 48 18059583550169763352 200 152 18130792217719576158 20645476 183 18270115859187436189 20905425 154 17970632883131290416 21452121 199 18046637711133085653 21639500 275 16988270998321974524 22112679 90 18342446063036096292 23419403 2 17835564502519425292 23493267 7 18115023138028600728 23526113 38 16660924516543134566 23557571 272 17821721762863303772 23559900 14 17896315990920094510 23598288 3 18411412925846384519 23598291 2 18059009613384180254 238 59 16343141308025475526 4340502 62 17273677940604857177 6049 1 17240202131864233360 6992083 37 18058168521433072460 7615 1 18201433675414973908 77492 1 18272651289913926852 81228 2 17968373550240022809 9709674 26 17896035610527288590 > <PUBCHEM_SHAPE_MULTIPOLES> 378.03 7.01 2.75 1.77 0.78 1.58 0.3 0.41 1.94 -1.08 1.9 -8.69 11.04 2.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 790.335 > <PUBCHEM_SHAPE_VOLUME> 214.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 255 $$$$ 3037 OpenBabel06221213273D 27 28 0 0 0 0 0 0 0 0999 V2000 -4.6270 1.4735 -0.9536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -1.1619 1.2563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.8412 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 1.3706 -1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 0.9916 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 0.3277 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.5707 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.0607 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 0.7850 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 1.1115 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -0.0252 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -1.6652 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 0.3915 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 0.5070 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -0.4186 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -0.8814 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -0.2104 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 2.0843 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 0.8049 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 2.1943 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -0.1842 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -2.7462 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 0.5473 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -1.3662 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.5122 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -1.3586 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 1.4288 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3037 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 10 12 1 7 5 11 3 6 9 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.53 4 -0.53 5 0.29 6 -0.14 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 donor 1 4 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 00000BDD00000008 > <PUBCHEM_MMFF94_ENERGY> 44.6858 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18261117369936506423 104564 63 17986963035811110412 11458722 120 18339359768245870841 11471102 22 5472872458301843344 11578080 2 18190204380446433792 116883 192 18265608969609498196 12236239 1 18410856576819659107 12592029 89 18338223951597366363 13549 16 18410575084668353682 13693222 15 6555421915516066822 13764800 53 14189033175566991199 14115302 16 18186237320680093898 14341114 328 10087642619424135543 14787075 74 9511159855286719151 14993402 34 18410855451538227223 15099037 51 18340768233908588503 15207287 21 15719111361650760302 15375358 24 15647053767618106914 15775835 57 18272650117329930317 16945 1 17906452130063974618 17834072 14 15936410035134206066 18186145 218 17132117918276567720 19422 9 18271525295227750719 20279233 1 15719389529571237654 20645476 183 18339080393619327415 23402539 116 18186809105365620101 23402655 69 18342736308283284156 23559900 14 17603590712323212176 25 1 17561083592297532664 26918003 58 6266902359448424189 296302 2 15213020427345972082 3082319 5 18338798905472319583 34934 24 18341891845236497020 633830 44 17703790310130762689 74978 22 18266740181857992718 7832392 63 18340206284835898173 81228 2 15720767252053392762 9981440 41 17403743242177431832 > <PUBCHEM_SHAPE_MULTIPOLES> 341.85 8.38 1.9 1.1 0.02 0 -1.15 1.94 -0.01 0 -0.39 -4.15 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 722.787 > <PUBCHEM_SHAPE_VOLUME> 193 > <PUBCHEM_COORDINATE_TYPE> 2 5 255 > <Shape-it::Tanimoto> 0.606434 > <Shape-it::Tversky_Ref> 0.721775 > <Shape-it::Tversky_Db> 0.791445 $$$$