PC-Compounds ::= { { id { id cid 50978789 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, n, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 18, 9, 16, 35, 10, 12, 38, 18, 19, 45, 20, 29, 8, 9, 15, 12, 13, 14, 11, 31, 32, 18, 33, 34, 17, 36, 17, 37, 41, 42, 43, 20, 39, 40, 44, 21, 22, 25, 23, 24, 26, 46, 27, 47, 48, 49, 50, 28, 51, 27, 52, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -27669, 10, -4 }, { -43872, 10, -4 }, { 23144, 10, -4 }, { -35488, 10, -4 }, { -30945, 10, -4 }, { 55007, 10, -4 }, { -1047, 10, -4 }, { -12686, 10, -4 }, { 11243, 10, -4 }, { -48682, 10, -4 }, { -51567, 10, -4 }, { -25922, 10, -4 }, { -12036, 10, -4 }, { 11894, 10, -4 }, { -175, 10, -3 }, { 3504, 10, -3 }, { 253, 10, -4 }, { -41854, 10, -4 }, { -19839, 10, -4 }, { 44305, 10, -4 }, { -962, 10, -3 }, { -19195, 10, -4 }, { 1243, 10, -4 }, { -10049, 10, -4 }, { 41523, 10, -4 }, { -8332, 10, -4 }, { 1886, 10, -4 }, { 50293, 10, -4 }, { 63306, 10, -4 }, { 61416, 10, -4 }, { -55783, 10, -4 }, { -49929, 10, -4 }, { -51506, 10, -4 }, { -61663, 10, -4 }, { 22944, 10, -4 }, { -21007, 10, -4 }, { 21282, 10, -4 }, { -33226, 10, -4 }, { 40184, 10, -4 }, { 32841, 10, -4 }, { 1178, 10, -4 }, { 4799, 10, -4 }, { -11679, 10, -4 }, { 761, 10, -4 }, { -30827, 10, -4 }, { -26655, 10, -4 }, { 9302, 10, -4 }, { -1277, 10, -4 }, { -18884, 10, -4 }, { -10167, 10, -4 }, { 3281, 10, -3 }, { -7814, 10, -4 }, { 10349, 10, -4 }, { 48457, 10, -4 }, { 71827, 10, -4 }, { 68384, 10, -4 } }, y { { -21003, 10, -4 }, { 17696, 10, -4 }, { -15006, 10, -4 }, { -16748, 10, -4 }, { 13707, 10, -4 }, { -7452, 10, -4 }, { -17842, 10, -4 }, { -24589, 10, -4 }, { -21704, 10, -4 }, { -12482, 10, -4 }, { 1792, 10, -4 }, { -20719, 10, -4 }, { -35199, 10, -4 }, { -32312, 10, -4 }, { -6456, 10, -4 }, { -15553, 10, -4 }, { -39059, 10, -4 }, { 12057, 10, -4 }, { 22295, 10, -4 }, { -4282, 10, -4 }, { 22841, 10, -4 }, { 30282, 10, -4 }, { 31372, 10, -4 }, { 14396, 10, -4 }, { 8514, 10, -4 }, { 38815, 10, -4 }, { 39361, 10, -4 }, { 18713, 10, -4 }, { 2721, 10, -4 }, { 15844, 10, -4 }, { -19335, 10, -4 }, { -13344, 10, -4 }, { 2415, 10, -4 }, { 466, 10, -3 }, { -9037, 10, -4 }, { -40593, 10, -4 }, { -35701, 10, -4 }, { -16971, 10, -4 }, { -25111, 10, -4 }, { -14766, 10, -4 }, { -9831, 10, -4 }, { 1777, 10, -4 }, { -1933, 10, -4 }, { -47345, 10, -4 }, { 8074, 10, -4 }, { 30467, 10, -4 }, { 31913, 10, -4 }, { 16042, 10, -4 }, { 16788, 10, -4 }, { 3764, 10, -4 }, { 10651, 10, -4 }, { 45037, 10, -4 }, { 45996, 10, -4 }, { 28878, 10, -4 }, { -38, 10, -4 }, { 23636, 10, -4 } }, z { { 19115, 10, -4 }, { 1349, 10, -3 }, { 3381, 10, -4 }, { -2307, 10, -4 }, { -5705, 10, -4 }, { 674, 10, -3 }, { 5123, 10, -4 }, { 1437, 10, -4 }, { -226, 10, -4 }, { 1502, 10, -4 }, { -2935, 10, -4 }, { 696, 10, -3 }, { -7596, 10, -4 }, { -926, 10, -3 }, { 14817, 10, -4 }, { -4519, 10, -4 }, { -12945, 10, -4 }, { 2788, 10, -4 }, { -3916, 10, -4 }, { -886, 10, -4 }, { -13395, 10, -4 }, { 7501, 10, -4 }, { -11455, 10, -4 }, { -25715, 10, -4 }, { -5415, 10, -4 }, { 9441, 10, -4 }, { -37, 10, -4 }, { -1892, 10, -4 }, { 9966, 10, -4 }, { 5943, 10, -4 }, { -3241, 10, -4 }, { 12347, 10, -4 }, { -1389, 10, -3 }, { 241, 10, -4 }, { 11565, 10, -4 }, { -10526, 10, -4 }, { -13542, 10, -4 }, { -12209, 10, -4 }, { -2943, 10, -4 }, { -15246, 10, -4 }, { 24811, 10, -4 }, { 11756, 10, -4 }, { 15485, 10, -4 }, { -19948, 10, -4 }, { -14162, 10, -4 }, { 1531, 10, -3 }, { -18727, 10, -4 }, { -32071, 10, -4 }, { -31725, 10, -4 }, { -23085, 10, -4 }, { -11516, 10, -4 }, { 18329, 10, -4 }, { 1478, 10, -4 }, { -524, 10, -3 }, { 16091, 10, -4 }, { 8812, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0309DFE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953693, 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 { 50747, 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 { "10006869 2 18263349326663751906", "10256941 240 17099444689075395140", "10670039 82 18262536857323602206", "10864689 126 18341614768201108020", "1100329 8 18267021850298460869", "11513181 2 18202291264240728551", "12422481 6 18115038432291084208", "12788726 201 18191885602803008156", "13402501 40 18411133645423882272", "13561361 72 18408599250137690944", "14904385 31 18343016714583160844", "15297060 5 18201445735567116360", "18336668 15 18113337548307302477", "19611394 137 18044104659982423835", "19930381 70 18195531385122304328", "20101258 96 17688037826342385626", "20764821 26 18195515116382390052", "21623110 236 18408891728314374193", "21795232 40 18262503875737649029", "22113638 7 18337393858661864948", "25019877 29 17632019748942740279", "392239 28 18411140208033917672", "469060 322 16877940538228889526", "474144 1 17678477461169275452", "50150288 127 16198476303790224481", "5265222 85 16819129052687260941", "6004065 56 18270392923401363983", "6287921 2 17978525130176012829" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58572, 10, -2 }, { 1134, 10, -2 }, { 559, 10, -2 }, { 144, 10, -2 }, { 1425, 10, -2 }, { 67, 10, -2 }, { -35, 10, -2 }, { 239, 10, -2 }, { 313, 10, -2 }, { -214, 10, -2 }, { -85, 10, -2 }, { -55, 10, -2 }, { 23, 10, -2 }, { 3, 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 { 1248036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 86, 101, 69, 72, 89, 58, 121, 139, 82, 127, 48, 85, 8, 135, 112, 76, 4, 45, 97, 138, 54, 96, 117, 132, 59, 40, 22, 116, 42, 63, 133, 84, 32, 114, 9, 104, 19, 128, 11, 46, 17, 51, 129, 140, 39, 134, 36, 99, 37, 110, 26, 103, 115, 142, 31, 52, 43, 102, 78, 106, 137, 77, 108, 50, 41, 92, 87, 90, 34, 131, 10, 136, 56, 3, 144, 141, 124, 93, 55, 27, 25, 123, 30, 94, 118, 83, 130, 88, 70, 29, 60, 75, 67, 73, 13, 120, 21, 143, 125, 16, 145, 15, 80, 24, 146, 7, 91, 53, 79, 38, 35, 126, 109, 44, 113, 28, 119, 74, 64, 95, 62, 65, 81, 6, 71, 14, 5, 47, 49, 33, 107, 100, 122, 68, 66, 61, 12, 23, 111, 2, 98, 105, 18, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.3", "11 0.06", "12 0.54", "13 -0.15", "14 -0.15", "15 0.14", "16 0.51", "17 -0.15", "18 0.57", "19 0.12", "2 -0.57", "20 0.17", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.87", "30 -0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.37", "4 -0.73", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.55", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 -0.14", "8 0.09", "9 0.1" } }, { 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 { 1, 10, 1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 19 21 22 23 26 27 rings", "6 6 20 25 28 29 30 rings", "6 7 8 9 13 14 17 rings" } } }, count { heavy-atom 30, 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 } } }