PC-Compounds ::= { { id { id cid 81462 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 8, 29, 9, 30, 10, 31, 13, 32, 14, 33, 7, 11, 12, 8, 9, 10, 15, 16, 17, 18, 19, 20, 13, 21, 22, 14, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 33 }, conformers { { x { { 1821, 10, -3 }, { 2582, 10, -3 }, { 18195, 10, -4 }, { -29576, 10, -4 }, { -29022, 10, -4 }, { -1967, 10, -4 }, { 1206, 10, -3 }, { 18846, 10, -4 }, { 12427, 10, -4 }, { 18707, 10, -4 }, { -8795, 10, -4 }, { -8696, 10, -4 }, { -23285, 10, -4 }, { -22922, 10, -4 }, { 15349, 10, -4 }, { 29547, 10, -4 }, { 7893, 10, -4 }, { 786, 10, -3 }, { 14865, 10, -4 }, { 29349, 10, -4 }, { -4572, 10, -4 }, { -8862, 10, -4 }, { -9457, 10, -4 }, { -3982, 10, -4 }, { -28598, 10, -4 }, { -25416, 10, -4 }, { -21956, 10, -4 }, { -31951, 10, -4 }, { 8822, 10, -4 }, { 29697, 10, -4 }, { 22869, 10, -4 }, { -26818, 10, -4 }, { -23336, 10, -4 } }, y { { 14427, 10, -4 }, { -1665, 10, -4 }, { -11653, 10, -4 }, { -24105, 10, -4 }, { 24344, 10, -4 }, { -59, 10, -4 }, { -335, 10, -4 }, { 12808, 10, -4 }, { -1098, 10, -4 }, { -12644, 10, -4 }, { -12262, 10, -4 }, { 11735, 10, -4 }, { -12146, 10, -4 }, { 12652, 10, -4 }, { 21897, 10, -4 }, { 12286, 10, -4 }, { 7467, 10, -4 }, { -10162, 10, -4 }, { -22343, 10, -4 }, { -1272, 10, -3 }, { -21256, 10, -4 }, { -13976, 10, -4 }, { 11855, 10, -4 }, { 21155, 10, -4 }, { -6722, 10, -4 }, { -10451, 10, -4 }, { 14523, 10, -4 }, { 6913, 10, -4 }, { 14462, 10, -4 }, { 7199, 10, -4 }, { -19394, 10, -4 }, { -26035, 10, -4 }, { 31948, 10, -4 } }, z { { 16586, 10, -4 }, { -22125, 10, -4 }, { 18734, 10, -4 }, { -1476, 10, -4 }, { -2853, 10, -4 }, { 2512, 10, -4 }, { -194, 10, -3 }, { 2464, 10, -4 }, { -17358, 10, -4 }, { 4548, 10, -4 }, { -1659, 10, -4 }, { -2829, 10, -4 }, { 2941, 10, -4 }, { 2455, 10, -4 }, { -2511, 10, -4 }, { 125, 10, -4 }, { -224, 10, -2 }, { -21355, 10, -4 }, { 1289, 10, -4 }, { 1874, 10, -4 }, { 2901, 10, -4 }, { -12465, 10, -4 }, { -13753, 10, -4 }, { 76, 10, -4 }, { -4728, 10, -4 }, { 13494, 10, -4 }, { 13268, 10, -4 }, { 2058, 10, -4 }, { 19106, 10, -4 }, { -21195, 10, -4 }, { 22308, 10, -4 }, { -10601, 10, -4 }, { -758, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00013E3600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 908978, 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 { 55847, 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 { "12423570 1 11196022233796260796", "12932764 1 18337685160665809633", "13538477 17 18186526492575802535", "13898156 1 17822014211312273831", "14252887 29 17768827694620347195", "14648413 74 17846504720477637224", "15219456 202 17846509161452456036", "15775835 57 18189341177649686041", "161256 15 18129112292859089855", "16945 1 18126296250296381449", "18186145 218 17844528799810134849", "18380122 1 17915741092200783145", "20082192 1 17489305317009991991", "20511035 2 17914585381063290776", "20711985 344 18339095855712310295", "21501502 16 18336536170719449616", "23419403 2 16675486431150527931", "23526113 38 17559126375674443468", "23552423 10 17821730528696343483", "23557571 272 18199186381253915055", "2748010 2 18272933847043164957", "4369600 1 17756159134049349094", "68419 9 17894919537352423637", "8030462 33 18113905995681660231", "81228 2 18337679715042930161", "88987 49 18410293575495500117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25379, 10, -2 }, { 415, 10, -2 }, { 22, 10, -1 }, { 152, 10, -2 }, { 19, 10, -1 }, { 11, 10, -2 }, { 27, 10, -2 }, { -4, 10, -2 }, { 23, 10, -2 }, { 191, 10, -2 }, { -3, 10, -1 }, { -169, 10, -2 }, { -7, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 485047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 4, 3, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "11 0.27", "12 0.27", "13 0.28", "14 0.28", "2 -0.68", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.68", "5 -0.68", "6 -0.81", "7 0.27", "8 0.28", "9 0.28" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation" } } }, count { heavy-atom 14, 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 1 } } }