PC-Compounds ::= { { id { id cid 66900094 }, 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 { o, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 7, 11, 19, 21, 19, 20, 14, 20, 31, 10, 32, 33, 9, 12, 9, 10, 19, 24, 13, 15, 16, 13, 25, 26, 17, 18, 17, 27, 18, 28, 29, 30, 22, 34, 35, 36, 23, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 { { 9263, 10, -4 }, { 20239, 10, -4 }, { 43208, 10, -4 }, { -4285, 10, -3 }, { -41502, 10, -4 }, { 5173, 10, -3 }, { 19629, 10, -4 }, { 31521, 10, -4 }, { 20892, 10, -4 }, { 40889, 10, -4 }, { -3357, 10, -4 }, { 28996, 10, -4 }, { 39626, 10, -4 }, { -28787, 10, -4 }, { -7781, 10, -4 }, { -11648, 10, -4 }, { -20495, 10, -4 }, { -24363, 10, -4 }, { 32551, 10, -4 }, { -47605, 10, -4 }, { 19936, 10, -4 }, { -61323, 10, -4 }, { -68767, 10, -4 }, { 13795, 10, -4 }, { 28062, 10, -4 }, { 46855, 10, -4 }, { -1604, 10, -4 }, { -8249, 10, -4 }, { -23219, 10, -4 }, { -30715, 10, -4 }, { -46867, 10, -4 }, { 58398, 10, -4 }, { 52823, 10, -4 }, { 9499, 10, -4 }, { 25365, 10, -4 }, { 24219, 10, -4 }, { -65213, 10, -4 }, { -78732, 10, -4 }, { -65281, 10, -4 } }, y { { 24114, 10, -4 }, { -2367, 10, -3 }, { -24454, 10, -4 }, { -9129, 10, -4 }, { 1196, 10, -4 }, { -6591, 10, -4 }, { 16554, 10, -4 }, { -4469, 10, -4 }, { 3273, 10, -4 }, { 1073, 10, -4 }, { 18411, 10, -4 }, { 22096, 10, -4 }, { 14355, 10, -4 }, { 6937, 10, -4 }, { 11284, 10, -4 }, { 198, 10, -2 }, { 5546, 10, -4 }, { 14065, 10, -4 }, { -18316, 10, -4 }, { -625, 10, -3 }, { -37276, 10, -4 }, { -10657, 10, -4 }, { -17893, 10, -4 }, { -871, 10, -4 }, { 32436, 10, -4 }, { 18801, 10, -4 }, { 10242, 10, -4 }, { 25338, 10, -4 }, { 229, 10, -4 }, { 15228, 10, -4 }, { 2699, 10, -4 }, { -2398, 10, -4 }, { -16277, 10, -4 }, { -40096, 10, -4 }, { -38278, 10, -4 }, { -43834, 10, -4 }, { -7923, 10, -4 }, { -21045, 10, -4 }, { -20848, 10, -4 } }, z { { 516, 10, -3 }, { 7036, 10, -4 }, { 5728, 10, -4 }, { -16006, 10, -4 }, { 5102, 10, -4 }, { -1352, 10, -3 }, { 613, 10, -4 }, { 29, 10, -4 }, { 4683, 10, -4 }, { -8696, 10, -4 }, { 514, 10, -3 }, { -8114, 10, -4 }, { -12766, 10, -4 }, { 5111, 10, -4 }, { -6005, 10, -4 }, { 16272, 10, -4 }, { -602, 10, -3 }, { 16256, 10, -4 }, { 4457, 10, -4 }, { -5085, 10, -4 }, { 1148, 10, -3 }, { -1217, 10, -4 }, { -9637, 10, -4 }, { 11806, 10, -4 }, { -1132, 10, -3 }, { -1956, 10, -3 }, { -14888, 10, -4 }, { 2498, 10, -3 }, { -15028, 10, -4 }, { 25001, 10, -4 }, { 13623, 10, -4 }, { -19866, 10, -4 }, { -10856, 10, -4 }, { 13097, 10, -4 }, { 20925, 10, -4 }, { 3842, 10, -4 }, { 853, 10, -3 }, { -672, 10, -3 }, { -19469, 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 "03FCD07E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912923, 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 { 45671, 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 { "10042902 136 17911244919184408198", "10448021 39 18339348687668584215", "10498660 4 14056726741988665372", "10622 236 18194109733931275579", "10693767 8 18267595620092633534", "11069576 57 18335420119378975246", "11796584 16 18059861632238776933", "12236239 1 18201447977387290725", "12403259 327 13039190324623858868", "12596602 18 17561368382815020376", "12788726 201 17988933258201333545", "12824470 246 18271241625612682801", "13533116 47 18411980299858544891", "13911987 19 17825128123254624052", "14576447 43 18410860945344938636", "14931854 50 18408328773976347758", "15110567 62 18408038533229939411", "15183329 4 18272650139659484509", "15250474 111 18411979135854251755", "15342816 4 18343029873793503700", "15348495 7 12319456632411756319", "15537594 2 18269570376575435385", "17134984 74 18262794215674518219", "17138139 8 18127122202551412622", "19026451 147 18115012014164207306", "19319366 153 18338512062240572646", "20028762 73 18341333284924781958", "20645477 70 18040431100858565048", "21054139 6 18410580569990534646", "21285901 2 17240754091033293965", "21703447 108 18130213956540652385", "235170 7 17385715907415617655", "23559900 14 18191585461850982137", "23596394 208 17676200256217585133", "238 59 17967535662096777634", "2871803 45 18408889555029066052", "3004659 81 18412545426991334653", "33382 64 18336267946544989667", "345986 75 18060131021272105403", "351380 3 18060140968316064351", "46194498 28 17313663875460630165", "463206 1 18341609386511919515", "465052 167 17774449398851747845", "484989 97 18116729597392708178", "5104073 3 17060627693550307801", "5283384 97 18409442592440847175", "7970288 3 17989211434079262991", "960060 61 18187365449939019125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 1299, 10, -2 }, { 324, 10, -2 }, { 137, 10, -2 }, { 1763, 10, -2 }, { 232, 10, -2 }, { 7, 10, -2 }, { 805, 10, -2 }, { -541, 10, -2 }, { -281, 10, -2 }, { 121, 10, -2 }, { 19, 10, -2 }, { -13, 10, -2 }, { -245, 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 { 940626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 24, 49, 48, 54, 53, 13, 22, 46, 17, 5, 23, 52, 42, 34, 36, 35, 44, 2, 26, 51, 43, 16, 38, 40, 19, 45, 4, 27, 37, 31, 33, 6, 47, 11, 39, 7, 14, 41, 9, 21, 29, 32, 50, 3, 57, 28, 8, 56, 20, 25, 10, 15, 18, 30, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.17", "10 0.1", "11 0.08", "12 -0.15", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.43", "20 0.62", "21 0.28", "22 -0.14", "23 -0.3", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.4", "33 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.55", "6 -0.9", "7 0.08", "8 0.09", "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 { 7, 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 { "9", "1 1 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 11 14 15 16 17 18 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 23, 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 8 } } }