PC-Compounds ::= { { id { id cid 9824918 }, 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, 57, 58, 59, 60 }, element { o, o, o, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 12, 14, 14, 16, 10, 40, 11, 41, 13, 42, 15, 21, 21, 30, 21, 29, 32, 11, 12, 33, 13, 34, 15, 35, 14, 36, 37, 38, 39, 17, 19, 18, 20, 23, 43, 44, 22, 45, 24, 46, 24, 47, 25, 26, 48, 27, 49, 28, 50, 29, 51, 29, 52, 31, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 14, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 13, below 37, parity clockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 11647, 10, -4 }, { 26049, 10, -4 }, { 1738, 10, -3 }, { 40728, 10, -4 }, { 48105, 10, -4 }, { -12577, 10, -4 }, { -31894, 10, -4 }, { -32107, 10, -4 }, { -29809, 10, -4 }, { 18698, 10, -4 }, { 33346, 10, -4 }, { 98, 10, -2 }, { 34919, 10, -4 }, { 24945, 10, -4 }, { -4985, 10, -4 }, { 17851, 10, -4 }, { 8617, 10, -4 }, { 7458, 10, -4 }, { 18804, 10, -4 }, { 335, 10, -4 }, { -26165, 10, -4 }, { 10522, 10, -4 }, { -251, 10, -3 }, { 1288, 10, -4 }, { -15051, 10, -4 }, { 854, 10, -4 }, { -24224, 10, -4 }, { -8319, 10, -4 }, { -20858, 10, -4 }, { -46185, 10, -4 }, { -50941, 10, -4 }, { -2572, 10, -3 }, { 15499, 10, -4 }, { 37598, 10, -4 }, { 12239, 10, -4 }, { 3376, 10, -3 }, { 27428, 10, -4 }, { -6999, 10, -4 }, { -7913, 10, -4 }, { 2006, 10, -3 }, { 37291, 10, -4 }, { 49337, 10, -4 }, { 4437, 10, -4 }, { 17342, 10, -4 }, { 2606, 10, -3 }, { -6846, 10, -4 }, { 11297, 10, -4 }, { -5138, 10, -4 }, { -18148, 10, -4 }, { 10595, 10, -4 }, { -33991, 10, -4 }, { -5051, 10, -4 }, { -50379, 10, -4 }, { -49399, 10, -4 }, { -61849, 10, -4 }, { -46681, 10, -4 }, { -47642, 10, -4 }, { -17175, 10, -4 }, { -23831, 10, -4 }, { -34055, 10, -4 } }, y { { -3336, 10, -4 }, { 12683, 10, -4 }, { -36292, 10, -4 }, { -32289, 10, -4 }, { -3773, 10, -4 }, { -6495, 10, -4 }, { 3656, 10, -4 }, { -18523, 10, -4 }, { -2253, 10, -3 }, { -25934, 10, -4 }, { -2164, 10, -3 }, { -14129, 10, -4 }, { -8972, 10, -4 }, { 1802, 10, -4 }, { -17876, 10, -4 }, { 23409, 10, -4 }, { 27436, 10, -4 }, { 20132, 10, -4 }, { 30342, 10, -4 }, { 38396, 10, -4 }, { -8146, 10, -4 }, { 41304, 10, -4 }, { 8729, 10, -4 }, { 45329, 10, -4 }, { 10548, 10, -4 }, { -3595, 10, -4 }, { 44, 10, -4 }, { -14099, 10, -4 }, { -1228, 10, -3 }, { 3602, 10, -4 }, { 17356, 10, -4 }, { -34858, 10, -4 }, { -30058, 10, -4 }, { -20252, 10, -4 }, { -10568, 10, -4 }, { -11267, 10, -4 }, { 5294, 10, -4 }, { -26038, 10, -4 }, { -20983, 10, -4 }, { -3269, 10, -3 }, { -3365, 10, -3 }, { -1663, 10, -4 }, { 27079, 10, -4 }, { 16491, 10, -4 }, { 27501, 10, -4 }, { 41734, 10, -4 }, { 46734, 10, -4 }, { 53883, 10, -4 }, { 2001, 10, -3 }, { -5146, 10, -4 }, { 1525, 10, -4 }, { -23404, 10, -4 }, { 1048, 10, -4 }, { -3827, 10, -4 }, { 17674, 10, -4 }, { 2013, 10, -3 }, { 24918, 10, -4 }, { -39209, 10, -4 }, { -3375, 10, -3 }, { -41876, 10, -4 } }, z { { -5448, 10, -4 }, { 3516, 10, -4 }, { -20361, 10, -4 }, { -3796, 10, -4 }, { -3084, 10, -4 }, { -18051, 10, -4 }, { -22026, 10, -4 }, { -15754, 10, -4 }, { 22973, 10, -4 }, { -10661, 10, -4 }, { -9809, 10, -4 }, { -14625, 10, -4 }, { -1399, 10, -4 }, { -5654, 10, -4 }, { -14402, 10, -4 }, { 1308, 10, -4 }, { 10955, 10, -4 }, { 23926, 10, -4 }, { -10758, 10, -4 }, { 8537, 10, -4 }, { -18353, 10, -4 }, { -13176, 10, -4 }, { 23671, 10, -4 }, { -3529, 10, -4 }, { 17837, 10, -4 }, { 29271, 10, -4 }, { 17604, 10, -4 }, { 29039, 10, -4 }, { 23205, 10, -4 }, { -22832, 10, -4 }, { -27002, 10, -4 }, { 28878, 10, -4 }, { -1012, 10, -4 }, { -19818, 10, -4 }, { -24727, 10, -4 }, { 926, 10, -3 }, { -15762, 10, -4 }, { -21431, 10, -4 }, { -4305, 10, -4 }, { -28987, 10, -4 }, { 5198, 10, -4 }, { -12497, 10, -4 }, { 31884, 10, -4 }, { 27018, 10, -4 }, { -18326, 10, -4 }, { 15982, 10, -4 }, { -2255, 10, -3 }, { -54, 10, -2 }, { 1355, 10, -3 }, { 33832, 10, -4 }, { 13076, 10, -4 }, { 33552, 10, -4 }, { -13035, 10, -4 }, { -30217, 10, -4 }, { -27712, 10, -4 }, { -367, 10, -2 }, { -19802, 10, -4 }, { 23584, 10, -4 }, { 39609, 10, -4 }, { 27806, 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 "0095EA9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976145, 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 { 60953, 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 { "11421498 54 17541361463731841499", "11578080 2 17605300516780488397", "12156800 1 17116027467267785778", "12293681 4 18114175307268803700", "13642711 20 17971764264043695737", "14856354 85 17401544360940838694", "229495 10 17830745609273951882", "23419403 2 17971199371999912203", "238 59 18051692436457973393", "2803657 2 17273986919892280032", "3380486 77 18201996599725387422", "35225 105 17030538269339284068", "469060 322 18130213879599654522", "484985 159 17462867375780610410", "550186 7 17029077417797602437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60572, 10, -2 }, { 657, 10, -2 }, { 541, 10, -2 }, { 366, 10, -2 }, { 309, 10, -2 }, { 312, 10, -2 }, { -145, 10, -2 }, { -237, 10, -2 }, { 479, 10, -2 }, { -254, 10, -2 }, { 54, 10, -2 }, { 418, 10, -2 }, { -138, 10, -2 }, { 334, 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 { 1276022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 338, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 81, 13, 132, 57, 134, 84, 79, 108, 122, 25, 115, 43, 12, 82, 99, 123, 77, 28, 129, 116, 124, 11, 32, 112, 105, 53, 80, 103, 93, 60, 62, 78, 30, 117, 114, 131, 67, 104, 44, 47, 119, 107, 85, 113, 101, 130, 133, 19, 40, 128, 71, 42, 97, 109, 86, 88, 98, 72, 29, 91, 102, 66, 64, 118, 31, 68, 96, 74, 92, 56, 120, 111, 26, 22, 48, 73, 76, 125, 110, 20, 5, 87, 75, 45, 17, 121, 89, 38, 70, 46, 21, 23, 50, 94, 35, 2, 55, 9, 100, 69, 37, 36, 27, 33, 49, 51, 39, 106, 41, 16, 83, 58, 15, 8, 95, 63, 126, 59, 3, 10, 52, 54, 14, 4, 24, 7, 127, 65, 61, 90, 18, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.08", "17 -0.14", "18 0.29", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.87", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.28", "32 0.28", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "6 -0.43", "7 -0.43", "8 -0.57", "9 -0.36" } }, { 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 { 112, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 acceptor", "6 1 10 11 12 13 14 rings", "6 16 17 19 20 22 24 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }