PC-Compounds ::= { { id { id cid 3931172 }, 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, n, 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, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 7, 30, 13, 32, 15, 33, 5, 6, 16, 17, 9, 10, 18, 7, 19, 20, 8, 21, 11, 12, 22, 23, 24, 25, 26, 27, 13, 28, 14, 29, 15, 15, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 21, parity any, type tetrahedral } }, 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 { { 4165, 10, -4 }, { -2536, 10, -3 }, { -38073, 10, -4 }, { 22952, 10, -4 }, { 34924, 10, -4 }, { 19403, 10, -4 }, { 7387, 10, -4 }, { -4796, 10, -4 }, { 37723, 10, -4 }, { 32186, 10, -4 }, { -9476, 10, -4 }, { -11004, 10, -4 }, { -20709, 10, -4 }, { -22235, 10, -4 }, { -27088, 10, -4 }, { 14973, 10, -4 }, { 24592, 10, -4 }, { 43346, 10, -4 }, { 28108, 10, -4 }, { 17365, 10, -4 }, { 9861, 10, -4 }, { 46648, 10, -4 }, { 29349, 10, -4 }, { 39472, 10, -4 }, { 39958, 10, -4 }, { 22548, 10, -4 }, { 32375, 10, -4 }, { -4699, 10, -4 }, { -7314, 10, -4 }, { 12091, 10, -4 }, { -27159, 10, -4 }, { -30625, 10, -4 }, { -42272, 10, -4 } }, y { { -29529, 10, -4 }, { 10944, 10, -4 }, { 14852, 10, -4 }, { 342, 10, -4 }, { 8094, 10, -4 }, { -1087, 10, -3 }, { -18425, 10, -4 }, { -95, 10, -2 }, { 18768, 10, -4 }, { 14043, 10, -4 }, { -3354, 10, -4 }, { -7662, 10, -4 }, { 4882, 10, -4 }, { 572, 10, -4 }, { 6842, 10, -4 }, { 6779, 10, -4 }, { -3427, 10, -4 }, { 1096, 10, -4 }, { -17499, 10, -4 }, { -7004, 10, -4 }, { -22474, 10, -4 }, { 24532, 10, -4 }, { 25772, 10, -4 }, { 14274, 10, -4 }, { 21327, 10, -4 }, { 19243, 10, -4 }, { 6467, 10, -4 }, { -491, 10, -3 }, { -12486, 10, -4 }, { -35133, 10, -4 }, { 2062, 10, -4 }, { 18736, 10, -4 }, { 15613, 10, -4 } }, z { { -6725, 10, -4 }, { -19514, 10, -4 }, { 4887, 10, -4 }, { 508, 10, -3 }, { 823, 10, -4 }, { -401, 10, -3 }, { 1639, 10, -4 }, { 2476, 10, -4 }, { 11278, 10, -4 }, { -12897, 10, -4 }, { -9011, 10, -4 }, { 14714, 10, -4 }, { -8239, 10, -4 }, { 15486, 10, -4 }, { 4011, 10, -4 }, { 6011, 10, -4 }, { 14522, 10, -4 }, { 382, 10, -4 }, { -4666, 10, -4 }, { -14024, 10, -4 }, { 11528, 10, -4 }, { 862, 10, -3 }, { 1221, 10, -3 }, { 21114, 10, -4 }, { -15481, 10, -4 }, { -13267, 10, -4 }, { -2079, 10, -3 }, { -18641, 10, -4 }, { 23717, 10, -4 }, { -7316, 10, -4 }, { 25058, 10, -4 }, { -17105, 10, -4 }, { -3832, 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 "003BFC2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 353062, 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 { 40601, 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 { "10465860 71 15051720998025816745", "11127187 94 12823303415511950377", "11132069 177 18041005054950585409", "11221954 11 17825371990885436181", "11725454 13 17098579493624922863", "12173636 292 18201443613773792857", "12363563 72 9078845052047695600", "12633257 1 17022621991883735440", "12824470 246 12902986196172539145", "13764800 53 18262249905356519664", "15276787 5 16371549433097149656", "15342168 16 18410020952452083461", "15775835 57 18059856160059895688", "16945 1 18050842226333520287", "1813 80 16982386235933856710", "18186145 218 18272371975405940916", "18219364 16 18338796831246222136", "19107657 9 18409455812307882404", "19765921 60 17917703604365828018", "19786989 88 18338511933243736887", "20645476 183 17202761497590916143", "20871999 31 15410601627850065941", "21296965 12 18260826029177005382", "21296965 67 8430317913512617858", "21524375 3 18335979848180472050", "21639500 275 18342171107803740934", "21731516 1 8574438646765558850", "21947302 44 18189621544419151115", "23175994 123 17903088728759820438", "23557571 272 17823159898518811603", "25 1 18343305847016821514", "27216 239 18118404175123678584", "3082319 5 15338847473288451888", "4072396 5 14996571638645936489", "4463277 69 10806491257608053749", "81228 2 17762060239216595578", "90316 7 16081092588711857701" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 628, 10, -2 }, { 214, 10, -2 }, { 151, 10, -2 }, { 323, 10, -2 }, { 113, 10, -2 }, { 1, 10, -1 }, { -505, 10, -2 }, { -61, 10, -2 }, { 66, 10, -2 }, { 28, 10, -2 }, { -48, 10, -2 }, { -42, 10, -2 }, { 52, 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 { 579841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1683, 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 "2012.02.08" }, value ivec { 1, 29, 19, 34, 17, 32, 21, 28, 24, 30, 22, 27, 8, 23, 14, 2, 33, 20, 6, 4, 25, 13, 10, 15, 5, 18, 31, 26, 9, 7, 12, 16, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 0.45", "17 0.45", "2 -0.53", "28 0.15", "29 0.15", "3 -0.53", "30 0.4", "31 0.15", "32 0.45", "33 0.45", "4 -0.91", "5 0.5", "6 0.5", "7 0.42", "8 -0.14" } }, { 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 { 4, 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 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 5 9 10 hydrophobe", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }