PC-Compounds ::= { { id { id cid 15811859 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33 }, aid2 { 11, 14, 6, 7, 12, 12, 13, 7, 8, 9, 8, 10, 11, 14, 16, 17, 13, 34, 15, 35, 18, 19, 20, 21, 22, 36, 23, 37, 25, 26, 38, 39, 40, 28, 41, 29, 42, 24, 43, 24, 44, 45, 30, 46, 31, 47, 28, 29, 32, 48, 49, 33, 50, 33, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 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 }, conformers { { x { { 19836, 10, -4 }, { -16417, 10, -4 }, { -5916, 10, -4 }, { -25635, 10, -4 }, { 9899, 10, -4 }, { -12083, 10, -4 }, { 7498, 10, -4 }, { -2493, 10, -4 }, { 22947, 10, -4 }, { -26032, 10, -4 }, { 16939, 10, -4 }, { -12823, 10, -4 }, { -32173, 10, -4 }, { -5015, 10, -4 }, { 24095, 10, -4 }, { 27332, 10, -4 }, { 31199, 10, -4 }, { -46804, 10, -4 }, { 6372, 10, -4 }, { 21433, 10, -4 }, { 33026, 10, -4 }, { 39993, 10, -4 }, { 43861, 10, -4 }, { 48258, 10, -4 }, { -51867, 10, -4 }, { -55522, 10, -4 }, { 37239, 10, -4 }, { 28104, 10, -4 }, { 39699, 10, -4 }, { -65648, 10, -4 }, { -69304, 10, -4 }, { 44367, 10, -4 }, { -74365, 10, -4 }, { -3161, 10, -3 }, { -729, 10, -3 }, { 21012, 10, -4 }, { 27917, 10, -4 }, { 13711, 10, -4 }, { 10806, 10, -4 }, { 225, 10, -3 }, { 14382, 10, -4 }, { 35145, 10, -4 }, { 43416, 10, -4 }, { 50292, 10, -4 }, { 58115, 10, -4 }, { -45197, 10, -4 }, { -51726, 10, -4 }, { 26085, 10, -4 }, { 46779, 10, -4 }, { -69591, 10, -4 }, { -76094, 10, -4 }, { 54282, 10, -4 }, { 38585, 10, -4 }, { 45866, 10, -4 }, { -85095, 10, -4 } }, y { { 8368, 10, -4 }, { -34263, 10, -4 }, { 1854, 10, -4 }, { 1421, 10, -3 }, { -13116, 10, -4 }, { -8731, 10, -4 }, { -717, 10, -4 }, { -182, 10, -2 }, { -19119, 10, -4 }, { -7552, 10, -4 }, { 8249, 10, -4 }, { 13145, 10, -4 }, { 3712, 10, -4 }, { -30759, 10, -4 }, { 18585, 10, -4 }, { -27201, 10, -4 }, { -1685, 10, -3 }, { 5092, 10, -4 }, { -40587, 10, -4 }, { 19338, 10, -4 }, { 26876, 10, -4 }, { -33029, 10, -4 }, { -22678, 10, -4 }, { -30768, 10, -4 }, { 10815, 10, -4 }, { 669, 10, -4 }, { 37554, 10, -4 }, { 28969, 10, -4 }, { 36507, 10, -4 }, { 12112, 10, -4 }, { 1968, 10, -4 }, { 47857, 10, -4 }, { 7689, 10, -4 }, { -15519, 10, -4 }, { 21276, 10, -4 }, { -29065, 10, -4 }, { -10617, 10, -4 }, { -3622, 10, -3 }, { -43996, 10, -4 }, { -49425, 10, -4 }, { 12893, 10, -4 }, { 26295, 10, -4 }, { -3933, 10, -3 }, { -20928, 10, -4 }, { -35308, 10, -4 }, { 14314, 10, -4 }, { -3807, 10, -4 }, { 29707, 10, -4 }, { 43151, 10, -4 }, { 16568, 10, -4 }, { -1474, 10, -4 }, { 49974, 10, -4 }, { 57148, 10, -4 }, { 44447, 10, -4 }, { 8701, 10, -4 } }, z { { -25436, 10, -4 }, { 13198, 10, -4 }, { -6105, 10, -4 }, { -851, 10, -3 }, { -1736, 10, -4 }, { 112, 10, -4 }, { -7283, 10, -4 }, { 2944, 10, -4 }, { -1193, 10, -4 }, { 2044, 10, -4 }, { -13307, 10, -4 }, { -10322, 10, -4 }, { -2204, 10, -4 }, { 9448, 10, -4 }, { -5184, 10, -4 }, { -11673, 10, -4 }, { 9814, 10, -4 }, { -379, 10, -4 }, { 12131, 10, -4 }, { 8275, 10, -4 }, { -11535, 10, -4 }, { -11144, 10, -4 }, { 1034, 10, -3 }, { -139, 10, -4 }, { 11291, 10, -4 }, { -1033, 10, -3 }, { 9723, 10, -4 }, { 15844, 10, -4 }, { -3967, 10, -4 }, { 13012, 10, -4 }, { -8608, 10, -4 }, { 17816, 10, -4 }, { 3064, 10, -4 }, { 684, 10, -3 }, { -15283, 10, -4 }, { -20323, 10, -4 }, { 18095, 10, -4 }, { 18914, 10, -4 }, { 277, 10, -3 }, { 1713, 10, -3 }, { 13401, 10, -4 }, { -22163, 10, -4 }, { -19301, 10, -4 }, { 18915, 10, -4 }, { 273, 10, -4 }, { 19132, 10, -4 }, { -19484, 10, -4 }, { 26497, 10, -4 }, { -8852, 10, -4 }, { 22098, 10, -4 }, { -16354, 10, -4 }, { 13671, 10, -4 }, { 18002, 10, -4 }, { 28116, 10, -4 }, { 4403, 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 "00F1451300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096358, 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 { 40704, 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 { "10074138 170 17682664474372671321", "10165383 225 18261683661654299804", "10439779 11 18117835508658671731", "1100329 8 18335423443636208907", "11399939 17 17631998832209071510", "11578080 2 18264784322544834986", "12035758 1 18262220141781869314", "12166972 35 18201156529591029523", "12522641 24 18341055134178204025", "12741549 16 17914883250425952122", "12788726 201 16684544942991854348", "12925494 130 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 4, 7, 14, 12, 13, 3, 2, 15, 8, 11, 10, 5, 9, 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 { "49", "1 -0.57", "10 -0.11", "11 0.57", "12 0.4", "13 0.14", "14 0.6", "15 0.09", "16 -0.15", "17 -0.15", "18 0.03", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 0.29", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.15", "34 0.15", "35 0.06", "36 0.15", "37 0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.05", "50 0.15", "51 0.15", "55 0.15", "6 -0.2", "7 -0.24", "8 -0.09", "9 0.05" } }, { 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 { 5, 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 2 acceptor", "3 3 4 12 cation", "5 3 5 6 7 8 rings", "6 15 20 21 27 28 29 rings", "6 18 25 26 30 31 33 rings", "6 3 4 6 10 12 13 rings", "6 9 16 17 22 23 24 rings" } } }, count { heavy-atom 33, 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 2 } } }