Mercurial > repos > bgruening > ctb_rdkit_describtors
view test-data/CID_3037.sdf @ 0:d7ea4e8cb1f3 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a44364ca5bccd47f9f331143e1abb286096e8807
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 12:41:19 -0400 |
| parents | |
| children |
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3037 -OEChem-08231108593D 27 28 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 > <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 $$$$