PC-Compound ::= { id { id cid 47936 }, 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, 61, 62, 63 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29 }, aid2 { 11, 23, 10, 52, 13, 53, 15, 27, 14, 54, 19, 27, 9, 10, 14, 18, 12, 13, 30, 11, 19, 15, 20, 16, 21, 22, 15, 31, 17, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 25, 26, 50, 51, 55, 56, 57, 28, 58, 29, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 9, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 17, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 24, bottom 25, below 26, 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, 61, 62, 63 }, conformers { { x { { 24734, 10, -4 }, { 6928, 10, -4 }, { -15118, 10, -4 }, { 8752, 10, -4 }, { -13412, 10, -4 }, { 9734, 10, -4 }, { -1866, 10, -4 }, { -10706, 10, -4 }, { -17932, 10, -4 }, { 4965, 10, -4 }, { 11363, 10, -4 }, { -33755, 10, -4 }, { -11694, 10, -4 }, { -17151, 10, -4 }, { 355, 10, -3 }, { -38611, 10, -4 }, { -32477, 10, -4 }, { -12802, 10, -4 }, { 13868, 10, -4 }, { 12774, 10, -4 }, { -39167, 10, -4 }, { -40524, 10, -4 }, { 33675, 10, -4 }, { 2841, 10, -3 }, { 46513, 10, -4 }, { 371, 10, -2 }, { 3008, 10, -4 }, { 36336, 10, -4 }, { 3506, 10, -4 }, { -15399, 10, -4 }, { -16289, 10, -4 }, { -13672, 10, -4 }, { 5385, 10, -4 }, { -49547, 10, -4 }, { -36237, 10, -4 }, { -36072, 10, -4 }, { -36123, 10, -4 }, { -13022, 10, -4 }, { -4932, 10, -4 }, { -22097, 10, -4 }, { 20998, 10, -4 }, { 15008, 10, -4 }, { 3888, 10, -4 }, { -34331, 10, -4 }, { -49956, 10, -4 }, { -37635, 10, -4 }, { -37551, 10, -4 }, { -3859, 10, -3 }, { -51426, 10, -4 }, { 3435, 10, -3 }, { 29251, 10, -4 }, { 13294, 10, -4 }, { -10978, 10, -4 }, { -3856, 10, -4 }, { 5428, 10, -3 }, { 44491, 10, -4 }, { 50575, 10, -4 }, { 40902, 10, -4 }, { 39198, 10, -4 }, { 33042, 10, -4 }, { 13903, 10, -4 }, { -1074, 10, -4 }, { -2069, 10, -4 } }, y { { 4384, 10, -4 }, { -11038, 10, -4 }, { 18416, 10, -4 }, { 27526, 10, -4 }, { -26898, 10, -4 }, { -33435, 10, -4 }, { 38471, 10, -4 }, { -11679, 10, -4 }, { 728, 10, -4 }, { -10376, 10, -4 }, { 3186, 10, -4 }, { 487, 10, -4 }, { 14503, 10, -4 }, { -24867, 10, -4 }, { 14765, 10, -4 }, { -13184, 10, -4 }, { -25107, 10, -4 }, { -12344, 10, -4 }, { -21941, 10, -4 }, { 5583, 10, -4 }, { 11218, 10, -4 }, { 331, 10, -3 }, { -6766, 10, -4 }, { -18866, 10, -4 }, { -1607, 10, -4 }, { -10611, 10, -4 }, { 3827, 10, -3 }, { -2259, 10, -4 }, { 50131, 10, -4 }, { -425, 10, -4 }, { 21965, 10, -4 }, { -33626, 10, -4 }, { 14029, 10, -4 }, { -13889, 10, -4 }, { -13943, 10, -4 }, { -3422, 10, -3 }, { -25607, 10, -4 }, { -2593, 10, -4 }, { -18219, 10, -4 }, { -17302, 10, -4 }, { 12543, 10, -4 }, { -3539, 10, -4 }, { 9878, 10, -4 }, { 10461, 10, -4 }, { 10026, 10, -4 }, { 21383, 10, -4 }, { -3614, 10, -4 }, { 13474, 10, -4 }, { 2442, 10, -4 }, { -27827, 10, -4 }, { -17255, 10, -4 }, { -434, 10, -3 }, { 27014, 10, -4 }, { -28648, 10, -4 }, { -9325, 10, -4 }, { 1793, 10, -4 }, { 7083, 10, -4 }, { -20639, 10, -4 }, { -5679, 10, -4 }, { 8026, 10, -4 }, { 5259, 10, -3 }, { 58728, 10, -4 }, { 48057, 10, -4 } }, z { { -116, 10, -4 }, { 13213, 10, -4 }, { -1401, 10, -3 }, { -2558, 10, -4 }, { 15296, 10, -4 }, { -7237, 10, -4 }, { 14796, 10, -4 }, { -4205, 10, -4 }, { 2836, 10, -4 }, { -1087, 10, -4 }, { -5573, 10, -4 }, { 2899, 10, -4 }, { -81, 10, -3 }, { 1673, 10, -4 }, { 1244, 10, -4 }, { 8306, 10, -4 }, { 1113, 10, -4 }, { -19552, 10, -4 }, { -5747, 10, -4 }, { -20755, 10, -4 }, { 12722, 10, -4 }, { -10654, 10, -4 }, { -822, 10, -4 }, { -8612, 10, -4 }, { -7443, 10, -4 }, { 13332, 10, -4 }, { 3575, 10, -4 }, { 23749, 10, -4 }, { -5572, 10, -4 }, { 13505, 10, -4 }, { 569, 10, -3 }, { -3898, 10, -4 }, { 12054, 10, -4 }, { 7641, 10, -4 }, { 19006, 10, -4 }, { 6067, 10, -4 }, { -9185, 10, -4 }, { -24354, 10, -4 }, { -24395, 10, -4 }, { -22403, 10, -4 }, { -22812, 10, -4 }, { -26313, 10, -4 }, { -25352, 10, -4 }, { 22525, 10, -4 }, { 1429, 10, -3 }, { 8954, 10, -4 }, { -18507, 10, -4 }, { -1419, 10, -3 }, { -9748, 10, -4 }, { -6402, 10, -4 }, { -1941, 10, -3 }, { 16032, 10, -4 }, { -15795, 10, -4 }, { 15509, 10, -4 }, { -7888, 10, -4 }, { -17667, 10, -4 }, { -212, 10, -3 }, { 15141, 10, -4 }, { 33642, 10, -4 }, { 2283, 10, -3 }, { -7876, 10, -4 }, { -595, 10, -4 }, { -14735, 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 "0000BB4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1369121, 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 { 71108, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", 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fvec { { 55572, 10, -2 }, { 656, 10, -2 }, { 454, 10, -2 }, { 163, 10, -2 }, { 43, 10, -2 }, { 582, 10, -2 }, { 17, 10, -2 }, { -274, 10, -2 }, { 147, 10, -2 }, { -28, 10, -2 }, { 11, 10, -2 }, { 59, 10, -2 }, { -1, 10, -1 }, { 9, 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 { 117203, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3051, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "25", "1 -0.56", "10 0.34", "11 0.28", "13 0.28", "14 0.28", "15 0.28", "19 0.45", "2 -0.68", "23 0.42", "24 0.06", "26 -0.29", "27 0.66", "28 -0.3", "29 0.06", "3 -0.68", "4 -0.43", "5 -0.68", "52 0.4", "53 0.4", "54 0.4", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 12 21 22 hydrophobe", "6 1 10 11 19 23 24 rings", "6 8 9 10 11 13 15 rings", "6 8 9 12 14 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }