PC-Compounds ::= { { id { id cid 22081817 }, 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 }, element { s, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 3, 4, 7, 28, 6, 7, 8, 9, 10, 13, 11, 15, 12, 16, 14, 17, 12, 18, 19, 14, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -25923, 10, -4 }, { -27888, 10, -4 }, { -2586, 10, -3 }, { -35109, 10, -4 }, { 2305, 10, -4 }, { 14591, 10, -4 }, { -9734, 10, -4 }, { 2421, 10, -4 }, { 26628, 10, -4 }, { 14474, 10, -4 }, { 14476, 10, -4 }, { 26556, 10, -4 }, { -9663, 10, -4 }, { 2419, 10, -4 }, { -9662, 10, -4 }, { 39969, 10, -4 }, { 23654, 10, -4 }, { 14825, 10, -4 }, { 35837, 10, -4 }, { -18669, 10, -4 }, { 2475, 10, -4 }, { -12653, 10, -4 }, { -16837, 10, -4 }, { -6034, 10, -4 }, { 40978, 10, -4 }, { 41283, 10, -4 }, { 48236, 10, -4 }, { -37112, 10, -4 } }, y { { 531, 10, -4 }, { 7166, 10, -4 }, { 11381, 10, -4 }, { -10621, 10, -4 }, { 863, 10, -4 }, { -6158, 10, -4 }, { -6365, 10, -4 }, { 14907, 10, -4 }, { 1072, 10, -4 }, { -20201, 10, -4 }, { 21929, 10, -4 }, { 15024, 10, -4 }, { -20317, 10, -4 }, { -27223, 10, -4 }, { 23736, 10, -4 }, { -5726, 10, -4 }, { -26018, 10, -4 }, { 32795, 10, -4 }, { 20682, 10, -4 }, { -26369, 10, -4 }, { -38086, 10, -4 }, { 26551, 10, -4 }, { 23076, 10, -4 }, { 33741, 10, -4 }, { -1189, 10, -3 }, { -11958, 10, -4 }, { 1467, 10, -4 }, { 9844, 10, -4 } }, z { { -7, 10, -2 }, { 14074, 10, -4 }, { -10341, 10, -4 }, { -1988, 10, -4 }, { -216, 10, -4 }, { 9, 10, -4 }, { -399, 10, -4 }, { -249, 10, -4 }, { 19, 10, -3 }, { 46, 10, -4 }, { -64, 10, -4 }, { 154, 10, -4 }, { -359, 10, -4 }, { -134, 10, -4 }, { -467, 10, -4 }, { 443, 10, -4 }, { 221, 10, -4 }, { -162, 10, -4 }, { 28, 10, -3 }, { -429, 10, -4 }, { -86, 10, -4 }, { -10615, 10, -4 }, { 7561, 10, -4 }, { 2604, 10, -4 }, { 9438, 10, -4 }, { -8465, 10, -4 }, { 555, 10, -4 }, { 16299, 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 "0150F11900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 824675, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30529, 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 { "108231 29 18343579646824021680", "10967382 1 18338515377733395444", "11132069 177 18412537696123898936", "11471102 20 18410568492204985765", "13140716 1 18338517563972015266", "13172582 1 18410298029234102754", "13380535 76 18267301113303755758", "14790565 3 18266763332233845996", "15196674 1 18410572915704691940", "15309172 13 18410863152604499715", "16945 1 18410856521222493244", "18186145 218 18342744013549259772", "193761 8 17690278210100439742", "19591789 44 18409734001402710718", "200 152 18131059468418425127", "20510252 161 18272366443530651792", "21501502 16 18122624126494304694", "21524375 3 18410574028249401806", "22721475 48 18410017628141835668", "2334 1 18122343755329366302", "23402539 116 18271794744338328382", "23419403 2 15954063613430607984", "23463225 33 18408038511754641570", "23493267 7 17458625566777101456", "23559900 14 18270693086371915500", "238 59 17902468750066366525", "25 1 18190449477012463677", "2748010 2 18194966468295030838", "2897 32 18410011009507542340", "335352 9 18338515231593705532", "528886 8 18339356469800567346", "54173680 148 18265334095866022658", "589210 1 17834114139212740666", "63268167 104 18340484478520469555", "81228 2 17689148332742982738", "8809292 202 18260270780047250442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31551, 10, -2 }, { 493, 10, -2 }, { 281, 10, -2 }, { 75, 10, -2 }, { 24, 10, -2 }, { 34, 10, -2 }, { -8, 10, -2 }, { -14, 10, -2 }, { -1, 10, -1 }, { 19, 10, -2 }, { 7, 10, -2 }, { -37, 10, -2 }, { -12, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 680588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 { "20", "1 1.49", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "28 0.5", "3 -0.65", "4 -0.65", "7 -0.01", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 10 13 14 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 16, 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 } } }