PC-Compounds ::= { { id { id cid 51750915 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 15, 18, 25, 33, 22, 8, 15, 45, 14, 18, 21, 16, 22, 54, 9, 10, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 15, 19, 46, 17, 18, 47, 20, 48, 49, 23, 24, 22, 50, 51, 25, 52, 53, 26, 29, 27, 55, 30, 28, 56, 28, 57, 31, 58, 59, 60, 32, 61, 62, 63, 64, 33, 65, 66 }, order { double, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 19, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 17, bottom 18, below 47, 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 }, conformers { { x { { -3472, 10, -4 }, { 11799, 10, -4 }, { 8864, 10, -4 }, { 48117, 10, -4 }, { -23042, 10, -4 }, { 12031, 10, -4 }, { 38681, 10, -4 }, { -32212, 10, -4 }, { -36803, 10, -4 }, { -44165, 10, -4 }, { -46375, 10, -4 }, { -53726, 10, -4 }, { -58242, 10, -4 }, { -216, 10, -3 }, { -9334, 10, -4 }, { 32759, 10, -4 }, { 37655, 10, -4 }, { 17941, 10, -4 }, { -6937, 10, -4 }, { 40102, 10, -4 }, { 1992, 10, -3 }, { 43088, 10, -4 }, { -6604, 10, -4 }, { -11736, 10, -4 }, { 20697, 10, -4 }, { -11073, 10, -4 }, { -16202, 10, -4 }, { -15871, 10, -4 }, { -1508, 10, -4 }, { 31186, 10, -4 }, { -20642, 10, -4 }, { 2543, 10, -3 }, { 11833, 10, -4 }, { -26744, 10, -4 }, { -41911, 10, -4 }, { -28185, 10, -4 }, { -49683, 10, -4 }, { -40702, 10, -4 }, { -41046, 10, -4 }, { -49996, 10, -4 }, { -62492, 10, -4 }, { -48913, 10, -4 }, { -64462, 10, -4 }, { -64515, 10, -4 }, { -26932, 10, -4 }, { -4712, 10, -4 }, { 36547, 10, -4 }, { 30823, 10, -4 }, { 47228, 10, -4 }, { 31206, 10, -4 }, { 48555, 10, -4 }, { 15283, 10, -4 }, { 29948, 10, -4 }, { 39287, 10, -4 }, { -12266, 10, -4 }, { -10804, 10, -4 }, { -19919, 10, -4 }, { -354, 10, -3 }, { -6404, 10, -4 }, { 9339, 10, -4 }, { 41677, 10, -4 }, { -25208, 10, -4 }, { -12267, 10, -4 }, { -28256, 10, -4 }, { 3055, 10, -3 }, { 3368, 10, -4 } }, y { { -15269, 10, -4 }, { 801, 10, -3 }, { -32459, 10, -4 }, { 32123, 10, -4 }, { -11225, 10, -4 }, { -3919, 10, -4 }, { 11507, 10, -4 }, { -17398, 10, -4 }, { -7388, 10, -4 }, { -23597, 10, -4 }, { 3134, 10, -4 }, { -13049, 10, -4 }, { -3276, 10, -4 }, { -317, 10, -3 }, { -10674, 10, -4 }, { 294, 10, -4 }, { 1657, 10, -4 }, { 1877, 10, -4 }, { 11121, 10, -4 }, { 16644, 10, -4 }, { -11083, 10, -4 }, { 21379, 10, -4 }, { 17861, 10, -4 }, { 17571, 10, -4 }, { -25793, 10, -4 }, { 31051, 10, -4 }, { 30761, 10, -4 }, { 375, 10, -2 }, { 11163, 10, -4 }, { -34378, 10, -4 }, { 51604, 10, -4 }, { -47138, 10, -4 }, { -4544, 10, -3 }, { -25462, 10, -4 }, { -12853, 10, -4 }, { -2395, 10, -4 }, { -30015, 10, -4 }, { -30037, 10, -4 }, { 968, 10, -3 }, { 9498, 10, -4 }, { -18008, 10, -4 }, { -753, 10, -3 }, { -8569, 10, -4 }, { 4522, 10, -4 }, { -6753, 10, -4 }, { -8776, 10, -4 }, { -9061, 10, -4 }, { -2371, 10, -4 }, { -3605, 10, -4 }, { 21833, 10, -4 }, { 18598, 10, -4 }, { -9846, 10, -4 }, { -6898, 10, -4 }, { 1242, 10, -3 }, { 12765, 10, -4 }, { 36361, 10, -4 }, { 35676, 10, -4 }, { 17247, 10, -4 }, { 1552, 10, -4 }, { 9935, 10, -4 }, { -31793, 10, -4 }, { 53629, 10, -4 }, { 58497, 10, -4 }, { 53686, 10, -4 }, { -5641, 10, -3 }, { -52108, 10, -4 } }, z { { 13736, 10, -4 }, { 15394, 10, -4 }, { -11375, 10, -4 }, { 6962, 10, -4 }, { 1899, 10, -4 }, { -4742, 10, -4 }, { 1117, 10, -4 }, { 11221, 10, -4 }, { 21876, 10, -4 }, { 3906, 10, -4 }, { 16279, 10, -4 }, { -1663, 10, -4 }, { 9146, 10, -4 }, { -7202, 10, -4 }, { 3955, 10, -4 }, { 7846, 10, -4 }, { 22138, 10, -4 }, { 6624, 10, -4 }, { -8327, 10, -4 }, { 23879, 10, -4 }, { -14798, 10, -4 }, { 9866, 10, -4 }, { -20534, 10, -4 }, { 3072, 10, -4 }, { -11896, 10, -4 }, { -21343, 10, -4 }, { 2265, 10, -4 }, { -9943, 10, -4 }, { -32872, 10, -4 }, { -9554, 10, -4 }, { -10802, 10, -4 }, { -746, 10, -3 }, { -8671, 10, -4 }, { 16267, 10, -4 }, { 29909, 10, -4 }, { 26458, 10, -4 }, { 10894, 10, -4 }, { -4267, 10, -4 }, { 9289, 10, -4 }, { 24433, 10, -4 }, { -5989, 10, -4 }, { -9822, 10, -4 }, { 1647, 10, -3 }, { 4682, 10, -4 }, { -6348, 10, -4 }, { -16267, 10, -4 }, { 3773, 10, -4 }, { 2968, 10, -3 }, { 23248, 10, -4 }, { 27569, 10, -4 }, { 30525, 10, -4 }, { -24634, 10, -4 }, { -15855, 10, -4 }, { -8976, 10, -4 }, { 12787, 10, -4 }, { -30829, 10, -4 }, { 11217, 10, -4 }, { -41765, 10, -4 }, { -34663, 10, -4 }, { -32341, 10, -4 }, { -9379, 10, -4 }, { -2055, 10, -3 }, { -9338, 10, -4 }, { -3208, 10, -4 }, { -5333, 10, -4 }, { -7925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315A80300000001" }, { 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 { 776514, 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 { 50752, 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 { "10032420 55 18118421543961620958", "10165383 225 18129388253799607440", "11297750 10 18119814612039631119", "11578080 2 18122077403159429796", "11763715 3 16154268296086544636", "12160290 23 17532937087170328165", "12422481 6 18333723641429257931", "12788726 201 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"Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 157, 132, 89, 34, 90, 146, 68, 31, 2, 74, 149, 117, 19, 62, 143, 25, 126, 65, 87, 91, 17, 105, 77, 42, 80, 120, 112, 54, 145, 129, 28, 84, 18, 95, 119, 101, 81, 3, 114, 98, 50, 116, 85, 154, 36, 45, 123, 24, 55, 155, 58, 72, 140, 106, 136, 92, 99, 111, 69, 124, 156, 137, 110, 131, 12, 26, 109, 22, 29, 71, 11, 75, 30, 64, 103, 43, 104, 57, 33, 6, 113, 70, 100, 59, 153, 151, 20, 4, 21, 49, 94, 16, 40, 63, 39, 107, 67, 152, 115, 118, 60, 139, 47, 46, 96, 128, 108, 97, 130, 5, 147, 8, 53, 9, 122, 125, 27, 150, 61, 51, 138, 48, 56, 102, 14, 38, 133, 78, 66, 44, 82, 35, 121, 86, 141, 134, 142, 7, 52, 76, 23, 88, 10, 15, 37, 32, 83, 148, 135, 144, 93, 127, 41, 13, 73 } } } } }, 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 { "35", "1 -0.57", "14 0.5", "15 0.57", "16 0.36", "18 0.57", "19 -0.14", "2 -0.57", "20 0.06", "21 0.48", "22 0.57", "23 -0.14", "24 -0.15", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.01", "4 -0.57", "45 0.37", "5 -0.73", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "61 0.15", "65 0.15", "66 0.15", "7 -0.73", "8 0.3" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 3 25 30 32 33 rings", "5 7 16 17 20 22 rings", "6 19 23 24 26 27 28 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }