PC-Compounds ::= { { id { id cid 69229773 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 8, 29, 15, 17, 17, 5, 6, 8, 9, 10, 7, 19, 11, 16, 12, 13, 20, 14, 21, 12, 22, 23, 15, 24, 15, 25, 26, 27, 28, 18, 30, 31, 32 }, order { single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 13894, 10, -4 }, { -3783, 10, -3 }, { -41534, 10, -4 }, { 17287, 10, -4 }, { 304, 10, -3 }, { 26083, 10, -4 }, { 39857, 10, -4 }, { 22265, 10, -4 }, { -3823, 10, -4 }, { -3833, 10, -4 }, { 44834, 10, -4 }, { 36039, 10, -4 }, { -17558, 10, -4 }, { -17568, 10, -4 }, { -2443, 10, -3 }, { 49272, 10, -4 }, { -45727, 10, -4 }, { -6027, 10, -3 }, { 22261, 10, -4 }, { 1381, 10, -4 }, { 1364, 10, -4 }, { 55544, 10, -4 }, { 40062, 10, -4 }, { -22843, 10, -4 }, { -2286, 10, -3 }, { 51329, 10, -4 }, { 45092, 10, -4 }, { 58755, 10, -4 }, { 19188, 10, -4 }, { -62596, 10, -4 }, { -66315, 10, -4 }, { -62645, 10, -4 } }, y { { 24297, 10, -4 }, { -9241, 10, -4 }, { 13872, 10, -4 }, { 503, 10, -4 }, { -1998, 10, -4 }, { -10322, 10, -4 }, { -8117, 10, -4 }, { 13533, 10, -4 }, { -3225, 10, -4 }, { -3201, 10, -4 }, { 4913, 10, -4 }, { 15739, 10, -4 }, { -5656, 10, -4 }, { -5631, 10, -4 }, { -6859, 10, -4 }, { -19682, 10, -4 }, { 2375, 10, -4 }, { -13, 10, -2 }, { -20512, 10, -4 }, { -2317, 10, -4 }, { -2272, 10, -4 }, { 6763, 10, -4 }, { 25834, 10, -4 }, { -6609, 10, -4 }, { -6564, 10, -4 }, { -22843, 10, -4 }, { -28167, 10, -4 }, { -17084, 10, -4 }, { 32455, 10, -4 }, { -716, 10, -3 }, { 7813, 10, -4 }, { -6946, 10, -4 } }, z { { -1, 10, -3 }, { -2, 10, -4 }, { 24, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { -7, 10, -4 }, { -12077, 10, -4 }, { 12082, 10, -4 }, { -6, 10, -4 }, { -12, 10, -4 }, { -12082, 10, -4 }, { 1208, 10, -3 }, { -3, 10, -4 }, { 14, 10, -4 }, { -1, 10, -3 }, { -8, 10, -4 }, { 33, 10, -4 }, { -21583, 10, -4 }, { 21589, 10, -4 }, { 1, 10, -3 }, { -15, 10, -4 }, { -21529, 10, -4 }, { 21524, 10, -4 }, { 10288, 10, -4 }, { -5509, 10, -4 }, { -4813, 10, -4 }, { -17, 10, -4 }, { -8933, 10, -4 }, { -141, 10, -4 }, { 9041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04205CCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 578659, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11401426 45 14764344929829926827", "11471102 20 18408886252499616392", "12107183 9 17763182445414153787", "12236239 1 17775284984686339198", "12592029 89 18272937089696384095", "12670546 56 18412543189213101289", "12916748 109 18113621188116114265", "13167372 99 18200882777598857577", "13167823 11 18340483456361087743", "13533116 47 14979686442345432910", "13538477 17 17274257374162380806", "13544592 145 17894633643108001818", "13583140 156 18128540559713535107", "13675066 3 17988920093551908738", "13760787 19 18130223856344868911", "14115302 16 17346597516623398687", "14341114 176 18335145310507395193", "15848702 151 18410011022439969071", "17349148 13 16773801393831226039", "17834072 33 18413105091416217215", "1813 80 18057902268617083190", "18186145 218 17894903044683353023", "200 152 18202844344253327019", "20645476 183 17845651593922502703", "20645477 70 18411983533827020262", "20832881 197 18187645739589067970", "21033648 29 17749655364580464077", "21267235 1 18341338803608934950", "21279426 13 18189329061494144941", "21618674 57 17894909611804387128", "221357 26 18335415751618534349", "23402539 116 18201714038522441501", "23402655 69 18341614849593879236", "23536379 177 18413670197538056219", "23559900 14 18408885174072630242", "2838139 119 18270392777589325061", "351380 180 18410292523692950421", "3545911 37 18411983593555284857", "4072396 5 16702302317193056407", "4214541 1 18410856568773134051", "5104073 3 18411701014703486171", "522135 26 18410012143842989174", "5374978 207 16343699933136954690", "633830 44 17894625993465064883", "77492 1 17703794760207511138", "77779 3 18409730689993013807", "8272917 22 18342462517055885110", "9971528 1 18409727370358009264", "9981440 41 17405694261231161888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1119, 10, -2 }, { 164, 10, -2 }, { 94, 10, -2 }, { 768, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { -109, 10, -2 }, { 0, 10, 0 }, { -188, 10, -2 }, { 0, 10, 0 }, { 37, 10, -2 }, { -15, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76074, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 3, 9, 20, 18, 6, 11, 7, 5, 15, 4, 16, 8, 12, 2, 13, 10, 19, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.14", "17 0.66", "18 0.06", "19 0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.45", "3 -0.57", "6 -0.15", "7 -0.14", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 donor", "1 3 acceptor", "6 4 6 7 8 11 12 rings", "6 5 9 10 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }