PC-Compounds ::= { { id { id cid 9875011 }, 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, 64, 65, 66, 67, 68, 69, 70 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 14, 15, 16, 17, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 40, 40, 41, 41, 42, 42, 43, 43 }, aid2 { 10, 12, 16, 18, 11, 13, 17, 19, 12, 13, 22, 23, 32, 34, 33, 35, 28, 58, 29, 59, 30, 60, 31, 61, 36, 37, 38, 39, 68, 69, 44, 45, 70, 34, 38, 40, 35, 39, 41, 38, 44, 64, 39, 45, 65, 30, 32, 46, 31, 33, 47, 34, 48, 35, 49, 36, 50, 37, 51, 52, 53, 54, 55, 56, 57, 42, 62, 43, 63, 44, 66, 45, 67 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 6, top 30, bottom 32, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 31, bottom 33, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 8, top 34, bottom 28, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 9, top 35, bottom 29, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 28, bottom 36, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 29, bottom 37, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 24, bottom 30, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 25, bottom 31, below 53, 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, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -20478, 10, -4 }, { -44913, 10, -4 }, { -25724, 10, -4 }, { 20613, 10, -4 }, { -13894, 10, -4 }, { 2489, 10, -3 }, { -22941, 10, -4 }, { 33972, 10, -4 }, { -8822, 10, -4 }, { -6647, 10, -4 }, { -36256, 10, -4 }, { -17288, 10, -4 }, { -39991, 10, -4 }, { 54307, 10, -4 }, { 20545, 10, -4 }, { -2084, 10, -3 }, { -5974, 10, -3 }, { -32729, 10, -4 }, { -44222, 10, -4 }, { 3664, 10, -3 }, { 23618, 10, -4 }, { -29064, 10, -4 }, { -18887, 10, -4 }, { 32042, 10, -4 }, { 2303, 10, -4 }, { 45488, 10, -4 }, { 22053, 10, -4 }, { 16163, 10, -4 }, { -264, 10, -2 }, { 24088, 10, -4 }, { -14852, 10, -4 }, { 107, 10, -2 }, { -27361, 10, -4 }, { 30016, 10, -4 }, { -5543, 10, -4 }, { -2465, 10, -4 }, { -36082, 10, -4 }, { 44627, 10, -4 }, { 15295, 10, -4 }, { 21635, 10, -4 }, { -2875, 10, -4 }, { 22608, 10, -4 }, { 3688, 10, -4 }, { 35412, 10, -4 }, { 17313, 10, -4 }, { 8565, 10, -4 }, { -35588, 10, -4 }, { 17334, 10, -4 }, { -18311, 10, -4 }, { 9661, 10, -4 }, { -30725, 10, -4 }, { 39484, 10, -4 }, { 11, 10, -2 }, { -1015, 10, -3 }, { -1599, 10, -4 }, { -46343, 10, -4 }, { -32456, 10, -4 }, { 19434, 10, -4 }, { -30465, 10, -4 }, { 39077, 10, -4 }, { -15699, 10, -4 }, { 12187, 10, -4 }, { -12803, 10, -4 }, { 54441, 10, -4 }, { 3141, 10, -3 }, { 14266, 10, -4 }, { -66, 10, -3 }, { -28818, 10, -4 }, { -65267, 10, -4 }, { -33299, 10, -4 } }, y { { -28225, 10, -4 }, { -5948, 10, -4 }, { -28194, 10, -4 }, { -1756, 10, -3 }, { 17438, 10, -4 }, { 5418, 10, -4 }, { 41934, 10, -4 }, { 15349, 10, -4 }, { 52406, 10, -4 }, { -24406, 10, -4 }, { 2473, 10, -4 }, { -25392, 10, -4 }, { -21182, 10, -4 }, { -5838, 10, -4 }, { 37464, 10, -4 }, { -44382, 10, -4 }, { -5889, 10, -4 }, { -21395, 10, -4 }, { -884, 10, -4 }, { -25161, 10, -4 }, { 10879, 10, -4 }, { -43989, 10, -4 }, { -239, 10, -2 }, { -12897, 10, -4 }, { 23928, 10, -4 }, { -15456, 10, -4 }, { 24224, 10, -4 }, { 4456, 10, -4 }, { 37492, 10, -4 }, { 5261, 10, -4 }, { 39755, 10, -4 }, { -9748, 10, -4 }, { 22299, 10, -4 }, { -8693, 10, -4 }, { 2829, 10, -3 }, { -10872, 10, -4 }, { 16603, 10, -4 }, { -10998, 10, -4 }, { 29164, 10, -4 }, { -18826, 10, -4 }, { 14567, 10, -4 }, { -23025, 10, -4 }, { 9953, 10, -4 }, { -21408, 10, -4 }, { 14915, 10, -4 }, { 1227, 10, -3 }, { 42616, 10, -4 }, { 7327, 10, -4 }, { 39009, 10, -4 }, { -14209, 10, -4 }, { 18476, 10, -4 }, { -9356, 10, -4 }, { 30989, 10, -4 }, { -4847, 10, -4 }, { -7421, 10, -4 }, { 20294, 10, -4 }, { 19386, 10, -4 }, { 4472, 10, -4 }, { 39926, 10, -4 }, { 14764, 10, -4 }, { 59141, 10, -4 }, { -20114, 10, -4 }, { 10759, 10, -4 }, { -14189, 10, -4 }, { 27844, 10, -4 }, { -27593, 10, -4 }, { 2623, 10, -4 }, { -49097, 10, -4 }, { 2167, 10, -4 }, { -48375, 10, -4 } }, z { { 1664, 10, -3 }, { -11788, 10, -4 }, { -12424, 10, -4 }, { 2466, 10, -3 }, { 7131, 10, -4 }, { 4344, 10, -3 }, { 21865, 10, -4 }, { 19719, 10, -4 }, { 1012, 10, -4 }, { 24113, 10, -4 }, { -1012, 10, -4 }, { 1061, 10, -4 }, { -9603, 10, -4 }, { 4259, 10, -4 }, { -296, 10, -3 }, { 17398, 10, -4 }, { -5324, 10, -4 }, { 21984, 10, -4 }, { -25898, 10, -4 }, { -33675, 10, -4 }, { -40487, 10, -4 }, { -11556, 10, -4 }, { -25072, 10, -4 }, { 4808, 10, -4 }, { -8426, 10, -4 }, { -14624, 10, -4 }, { -21649, 10, -4 }, { 32185, 10, -4 }, { 8748, 10, -4 }, { 19311, 10, -4 }, { -778, 10, -4 }, { 31686, 10, -4 }, { 9042, 10, -4 }, { 1838, 10, -3 }, { 2772, 10, -4 }, { 24114, 10, -4 }, { -2067, 10, -4 }, { -1368, 10, -4 }, { -10411, 10, -4 }, { -2246, 10, -4 }, { -17301, 10, -4 }, { -14878, 10, -4 }, { -27968, 10, -4 }, { -22055, 10, -4 }, { -30762, 10, -4 }, { 33116, 10, -4 }, { 5759, 10, -4 }, { 1094, 10, -3 }, { -11158, 10, -4 }, { 41641, 10, -4 }, { 18745, 10, -4 }, { 23874, 10, -4 }, { 1107, 10, -3 }, { 29075, 10, -4 }, { 13782, 10, -4 }, { -1032, 10, -4 }, { -11994, 10, -4 }, { 51435, 10, -4 }, { 2769, 10, -3 }, { 11464, 10, -4 }, { -367, 10, -4 }, { 2816, 10, -4 }, { -15419, 10, -4 }, { -19261, 10, -4 }, { -23268, 10, -4 }, { -20062, 10, -4 }, { -34653, 10, -4 }, { 14182, 10, -4 }, { -6204, 10, -4 }, { -1924, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0096AE4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 483212, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 132049, 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 { "12156800 1 14648755402193977314", "15001296 14 18335710480785004733", "15406563 42 18343013424379495866", "161222 10 18261676956661184860", "18603816 31 14503631781693315738", "20600515 1 17826480483484480482", "20764821 26 18262812889748917635", "22121540 332 17844508089693734920", "35225 105 17975383872705611659", "463206 1 18334859480239005301", "54131252 126 16692698350178337263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80032, 10, -2 }, { 833, 10, -2 }, { 597, 10, -2 }, { 421, 10, -2 }, { 79, 10, -2 }, { 233, 10, -2 }, { -38, 10, -2 }, { -371, 10, -2 }, { 253, 10, -2 }, { 476, 10, -2 }, { -19, 10, -2 }, { -333, 10, -2 }, { -73, 10, -2 }, { -55, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1646547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 84, 72, 9, 106, 95, 77, 5, 4, 86, 100, 50, 82, 14, 63, 96, 16, 49, 70, 3, 53, 109, 107, 40, 17, 88, 102, 80, 62, 90, 6, 55, 79, 34, 89, 92, 2, 91, 11, 67, 108, 97, 39, 60, 73, 30, 46, 66, 87, 24, 105, 52, 104, 15, 98, 94, 22, 26, 10, 41, 101, 7, 83, 74, 78, 65, 25, 68, 51, 81, 103, 27, 56, 8, 93, 59, 57, 23, 69, 18, 64, 44, 31, 45, 19, 35, 47, 75, 37, 61, 85, 12, 20, 54, 21, 76, 99, 38, 28, 48, 58, 71, 13, 36, 42, 43, 33, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "58", "1 1.51", "10 -0.55", "11 -0.55", "12 -0.54", "13 -0.54", "14 -0.57", "15 -0.57", "16 -0.77", "17 -0.77", "18 -0.7", "19 -0.7", "2 1.51", "20 -0.57", "21 -0.57", "22 -0.77", "23 -0.7", "24 -0.47", "25 -0.47", "26 -0.49", "27 -0.49", "28 0.28", "29 0.28", "3 1.51", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.58", "35 0.58", "36 0.28", "37 0.28", "38 0.69", "39 0.69", "4 -0.56", "40 -0.04", "41 -0.04", "42 -0.14", "43 -0.14", "44 0.62", "45 0.62", "5 -0.56", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "62 0.15", "63 0.15", "64 0.37", "65 0.37", "66 0.15", "67 0.15", "68 0.5", "69 0.5", "7 -0.68", "70 0.5", "8 -0.68", "9 -0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 21 acceptor", "1 22 acceptor", "1 23 acceptor", "1 26 donor", "1 27 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 4 28 30 32 34 rings", "5 5 29 31 33 35 rings", "6 24 26 38 40 42 44 rings", "6 25 27 39 41 43 45 rings" } } }, count { heavy-atom 45, 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 6 } } }