Mercurial > repos > bgruening > natural_product_likeness
view test-data/Score.sdf @ 1:41e31a198b34 draft
planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
| author | bgruening |
|---|---|
| date | Tue, 23 May 2017 03:09:35 -0400 |
| parents | |
| children |
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3037 CDK 0523170409 27 28 0 0 0 0 0 0 0 0999 V2000 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 2.8487 -1.0397 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 > <cdk:Title> 3037 > <cdk:Remark> null > <PUBCHEM_COMPOUND_CID> 3037 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 810121751136942 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 251 -0.1810 -0.1511 -0.1512 -0.1513 -0.1514 0.1815 0.1816 -0.1517 -0.152 -0.1820 0.1521 0.1522 0.1523 0.1524 0.1525 0.1526 0.4527 0.453 -0.534 -0.535 0.296 -0.147 -0.148 0.089 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 41 3 donor1 4 donor6 6 8 10 12 14 16 rings6 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 18261117369936506423104564 63 1798696303581111041211458722 120 1833935976824587084111471102 22 547287245830184334411578080 2 18190204380446433792116883 192 1826560896960949819612236239 1 1841085657681965910712592029 89 1833822395159736636313549 16 1841057508466835368213693222 15 655542191551606682213764800 53 1418903317556699119914115302 16 1818623732068009389814341114 328 1008764261942413554314787075 74 951115985528671915114993402 34 1841085545153822722315099037 51 1834076823390858850315207287 21 1571911136165076030215375358 24 1564705376761810691415775835 57 1827265011732993031716945 1 1790645213006397461817834072 14 1593641003513420606618186145 218 1713211791827656772019422 9 1827152529522775071920279233 1 1571938952957123765420645476 183 1833908039361932741523402539 116 1818680910536562010123402655 69 1834273630828328415623559900 14 1760359071232321217625 1 1756108359229753266426918003 58 6266902359448424189296302 2 152130204273459720823082319 5 1833879890547231958334934 24 18341891845236497020633830 44 1770379031013076268974978 22 182667401818579927187832392 63 1834020628483589817381228 2 157207672520533927629981440 41 17403743242177431832 > <PUBCHEM_SHAPE_MULTIPOLES> 341.858.381.91.10.020-1.151.94-0.010-0.39-4.150.010 > <PUBCHEM_SHAPE_SELFOVERLAP> 722.787 > <PUBCHEM_SHAPE_VOLUME> 193 > <PUBCHEM_COORDINATE_TYPE> 25255 > <NATURAL_PRODUCT_LIKENESS_SCORE> -00.1511 > <UNIQUE_MOLECULE_ID> eb878dfc-1074-456a-ab86-c7fc4f84bf2a $$$$