PC-Compounds ::= { { id { id cid 55834646 }, 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, 33, 34, 35, 36, 37, 38, 39 }, element { f, f, o, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 17, 13, 16, 8, 13, 27, 9, 16, 30, 19, 26, 9, 10, 11, 14, 28, 15, 29, 13, 17, 18, 15, 31, 19, 20, 21, 32, 23, 22, 33, 22, 34, 35, 24, 36, 25, 37, 26, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 15269, 10, -4 }, { 11361, 10, -4 }, { 36049, 10, -4 }, { -36987, 10, -4 }, { 13411, 10, -4 }, { -15005, 10, -4 }, { -25191, 10, -4 }, { 6743, 10, -4 }, { -7184, 10, -4 }, { 14327, 10, -4 }, { -13526, 10, -4 }, { 31078, 10, -4 }, { 272, 10, -2 }, { 7987, 10, -4 }, { -5941, 10, -4 }, { -28968, 10, -4 }, { 22875, 10, -4 }, { 43035, 10, -4 }, { -34392, 10, -4 }, { 26628, 10, -4 }, { 46789, 10, -4 }, { 38586, 10, -4 }, { -48083, 10, -4 }, { -52622, 10, -4 }, { -43462, 10, -4 }, { -29978, 10, -4 }, { 7356, 10, -4 }, { 25115, 10, -4 }, { -24218, 10, -4 }, { -10056, 10, -4 }, { -10859, 10, -4 }, { 49548, 10, -4 }, { 20238, 10, -4 }, { 56092, 10, -4 }, { 41506, 10, -4 }, { -55252, 10, -4 }, { -63278, 10, -4 }, { -46773, 10, -4 }, { -22426, 10, -4 } }, y { { -5339, 10, -3 }, { 17201, 10, -4 }, { -11706, 10, -4 }, { -15492, 10, -4 }, { -553, 10, -3 }, { -7167, 10, -4 }, { 17526, 10, -4 }, { -18028, 10, -4 }, { -1875, 10, -3 }, { -29727, 10, -4 }, { -31174, 10, -4 }, { 11018, 10, -4 }, { -2998, 10, -4 }, { -42151, 10, -4 }, { -42876, 10, -4 }, { -6218, 10, -4 }, { 20691, 10, -4 }, { 14772, 10, -4 }, { 7622, 10, -4 }, { 34122, 10, -4 }, { 28204, 10, -4 }, { 37879, 10, -4 }, { 9752, 10, -4 }, { 22895, 10, -4 }, { 33355, 10, -4 }, { 30169, 10, -4 }, { 2586, 10, -4 }, { -30079, 10, -4 }, { -32663, 10, -4 }, { 1683, 10, -4 }, { -5256, 10, -3 }, { 7402, 10, -4 }, { 41651, 10, -4 }, { 31132, 10, -4 }, { 48336, 10, -4 }, { 1614, 10, -4 }, { 24984, 10, -4 }, { 43676, 10, -4 }, { 37959, 10, -4 } }, z { { 659, 10, -4 }, { 11293, 10, -4 }, { -121, 10, -4 }, { -396, 10, -4 }, { -71, 10, -4 }, { -669, 10, -4 }, { -879, 10, -4 }, { -32, 10, -4 }, { -327, 10, -4 }, { 301, 10, -4 }, { -289, 10, -4 }, { -426, 10, -4 }, { -112, 10, -4 }, { 34, 10, -3 }, { 45, 10, -4 }, { -683, 10, -4 }, { 5376, 10, -4 }, { -6549, 10, -4 }, { -802, 10, -4 }, { 5055, 10, -4 }, { -687, 10, -3 }, { -1068, 10, -4 }, { -826, 10, -4 }, { -94, 10, -3 }, { -1023, 10, -4 }, { -987, 10, -4 }, { -405, 10, -4 }, { 603, 10, -4 }, { -568, 10, -4 }, { -808, 10, -4 }, { 61, 10, -4 }, { -11177, 10, -4 }, { 9572, 10, -4 }, { -11649, 10, -4 }, { -132, 10, -3 }, { -765, 10, -4 }, { -964, 10, -4 }, { -1111, 10, -4 }, { -1046, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0353F81600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818454, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18191296281508381019", "10411042 1 17473826121905814799", "10483366 6 18123203307825911990", "10937287 8 18410009970098920573", "1100329 8 18410853223162630042", "11059845 2 18123158416780469912", "11211813 163 18119266171541128684", "12107183 9 18263065726722254544", "12173636 292 18266455601620323742", "12403260 363 18338780291190157807", "12769317 202 18267012869637876285", "12788726 201 17685201068982928434", "13590594 115 17257662118625653947", "138480 1 17906452117189628525", "13944108 23 17975981959787177156", "14114211 68 18118997756683680277", "14466204 15 18265886969973523170", "14468879 13 18260554441600262561", "14508225 48 17045132559648382551", "14790565 3 18410296929722949117", "15081414 286 17907862803609303899", "15082195 135 18195224669440109365", "151778 21 18409448046759266649", "15320467 1 18266459798025508789", "15400415 2 18410574011107306949", "16087824 20 16537360987513599293", "18681886 176 17836074577558272403", "18785283 64 18192149296198238819", "19930381 70 18265893558469640305", "20101258 96 17111295663317332250", "21033650 10 17610644268695156372", "21133410 127 17968380026566351756", "21860390 5 17911515402811878847", "22440779 20 16596239217544328258", "23559900 14 18049998901394817179", "245318 6 17895773896553221597", "5048184 11 18410856598400672361", "58902169 19 17336436685966567189", "6371009 1 18266714996285962967", "6700243 42 16827887715659172292", "7808743 9 18193556903042057776", "9777508 108 18124028190027112296", "9981440 41 18336543906224679443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49384, 10, -2 }, { 971, 10, -2 }, { 71, 10, -1 }, { 69, 10, -2 }, { 304, 10, -2 }, { 635, 10, -2 }, { 2, 10, -2 }, { -1317, 10, -2 }, { -116, 10, -2 }, { -111, 10, -2 }, { 11, 10, -2 }, { -26, 10, -2 }, { -21, 10, -2 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1083797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 49, 46, 27, 67, 73, 13, 74, 4, 63, 36, 70, 55, 3, 64, 65, 30, 53, 41, 51, 2, 71, 72, 69, 34, 18, 58, 16, 52, 11, 7, 61, 42, 56, 5, 66, 54, 68, 43, 12, 31, 47, 17, 59, 15, 40, 60, 37, 50, 35, 9, 33, 24, 62, 29, 20, 23, 48, 45, 26, 28, 14, 21, 8, 22, 6, 38, 32, 39, 44, 10, 19, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.09", "13 0.54", "14 0.19", "15 -0.15", "16 0.54", "17 0.19", "18 -0.15", "19 0.4", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.55", "6 -0.55", "7 -0.62", "8 0.12", "9 0.12" } }, { 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 { 6, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 12 17 18 20 21 22 rings", "6 7 19 23 24 25 26 rings", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 26, 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 4 } } }