PC-Compounds ::= { { id { id cid 442972 }, 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, 71 }, element { o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 8, 18, 25, 71, 16, 29, 64, 5, 7, 10, 31, 6, 15, 32, 9, 11, 33, 17, 19, 21, 12, 13, 14, 10, 14, 34, 35, 13, 36, 37, 16, 26, 38, 39, 40, 27, 20, 41, 42, 18, 43, 20, 22, 24, 44, 23, 45, 46, 47, 48, 49, 50, 25, 51, 52, 25, 53, 54, 28, 55, 56, 57, 58, 59, 60, 61, 62, 63, 29, 30, 65, 66, 67, 68, 69, 70 }, order { 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, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 15, bottom 6, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 19, bottom 17, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 12, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 16, bottom 26, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 12, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 24, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 2, top 23, bottom 22, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 24, top 29, bottom 30, below 65, 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, 71 }, conformers { { x { { 28567, 10, -4 }, { -81257, 10, -4 }, { 59059, 10, -4 }, { -25383, 10, -4 }, { -1921, 10, -3 }, { -6092, 10, -4 }, { -38382, 10, -4 }, { 22796, 10, -4 }, { -1505, 10, -4 }, { -13554, 10, -4 }, { 4307, 10, -4 }, { 34699, 10, -4 }, { 17497, 10, -4 }, { 1149, 10, -3 }, { -28761, 10, -4 }, { 44949, 10, -4 }, { -47378, 10, -4 }, { 42748, 10, -4 }, { -45652, 10, -4 }, { -42919, 10, -4 }, { -3543, 10, -3 }, { -61797, 10, -4 }, { -59994, 10, -4 }, { 49821, 10, -4 }, { -68239, 10, -4 }, { 40495, 10, -4 }, { 15411, 10, -4 }, { 64762, 10, -4 }, { 66821, 10, -4 }, { 72129, 10, -4 }, { -28154, 10, -4 }, { -17075, 10, -4 }, { -8107, 10, -4 }, { -12584, 10, -4 }, { -14575, 10, -4 }, { 1148, 10, -4 }, { 5592, 10, -4 }, { 31601, 10, -4 }, { 24824, 10, -4 }, { 15776, 10, -4 }, { -25518, 10, -4 }, { -28597, 10, -4 }, { 41774, 10, 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5278, 10, -4 }, { -2218, 10, -3 }, { 16234, 10, -4 }, { 9773, 10, -4 }, { 10442, 10, -4 }, { 21196, 10, -4 }, { -7026, 10, -4 }, { -4255, 10, -4 }, { -21049, 10, -4 }, { 17084, 10, -4 }, { 10583, 10, -4 }, { -29858, 10, -4 }, { -13746, 10, -4 }, { -4617, 10, -4 }, { -25826, 10, -4 }, { -274, 10, -2 }, { -26152, 10, -4 }, { -2897, 10, -3 }, { 11662, 10, -4 }, { -10686, 10, -4 }, { 4911, 10, -4 }, { 20847, 10, -4 }, { -23537, 10, -4 }, { 1376, 10, -3 }, { 25758, 10, -4 }, { 21661, 10, -4 }, { -892, 10, -3 }, { 6949, 10, -4 }, { 25356, 10, -4 }, { 20274, 10, -4 }, { 8, 10, -1 }, { 19697, 10, -4 }, { -264, 10, -3 }, { -28796, 10, -4 }, { -21831, 10, -4 }, { -26782, 10, -4 }, { 21518, 10, -4 }, { 22585, 10, -4 }, { 15546, 10, -4 }, { 1555, 10, -4 }, { 322, 10, -4 }, { 20413, 10, -4 }, { 8952, 10, -4 }, { 20888, 10, -4 }, { 30939, 10, -4 }, { 20481, 10, -4 }, { 17165, 10, -4 } }, z { { 8415, 10, -4 }, { 81, 10, -4 }, { -11246, 10, -4 }, { -4654, 10, -4 }, { 5948, 10, -4 }, { -71, 10, -3 }, { 4, 10, -2 }, { -3584, 10, -4 }, { -6803, 10, -4 }, { -9243, 10, -4 }, { 8655, 10, -4 }, { -13952, 10, -4 }, { 996, 10, -4 }, { -8057, 10, -4 }, { 9274, 10, -4 }, { -7868, 10, -4 }, { 713, 10, -3 }, { 6918, 10, -4 }, { -11914, 10, -4 }, { 10846, 10, -4 }, { 10664, 10, -4 }, { 9401, 10, -4 }, { -9062, 10, -4 }, { 15055, 10, -4 }, { -3228, 10, -4 }, { -16118, 10, -4 }, { -1299, 10, -3 }, { 11333, 10, -4 }, { -3976, 10, -4 }, { 18287, 10, -4 }, { -1326, 10, -3 }, { 15141, 10, -4 }, { -889, 10, -3 }, { -3308, 10, -4 }, { -1982, 10, -3 }, { 11982, 10, -4 }, { 1764, 10, -3 }, { -2387, 10, -3 }, { 7502, 10, -4 }, { -7663, 10, -4 }, { 18552, 10, -4 }, { 1438, 10, -4 }, { -10546, 10, -4 }, { 10089, 10, -4 }, { -20029, 10, -4 }, { -15826, 10, -4 }, { 15369, 10, -4 }, { 19098, 10, -4 }, { 6097, 10, -4 }, { 14905, 10, -4 }, { 1289, 10, -3 }, { 17536, 10, -4 }, { -228, 10, -3 }, { -18316, 10, -4 }, { 25768, 10, -4 }, { 13086, 10, -4 }, { -10719, 10, -4 }, { -20738, 10, -4 }, { -23002, 10, -4 }, { -6812, 10, -4 }, { -5366, 10, -4 }, { -15353, 10, -4 }, { -22158, 10, -4 }, { -21278, 10, -4 }, { 14911, 10, -4 }, { -7714, 10, -4 }, { -6258, 10, -4 }, { 15979, 10, -4 }, { 15119, 10, -4 }, { 29158, 10, -4 }, { 6602, 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 "0006C25C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 776424, 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 { 56071, 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 { "10 15 17749112209487452068", "10162869 55 18113896096747238631", 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"2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.56", "10 0.14", "14 -0.28", "15 0.14", "16 0.27", "17 -0.28", "18 0.28", "2 -0.68", "20 -0.29", "22 0.14", "25 0.28", "27 0.14", "29 0.27", "3 -0.9", "47 0.15", "6 0.14", "64 0.36", "7 0.14", "71 0.4", "8 0.42", "9 -0.28" } }, { 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 { 28, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "5 1 8 12 16 18 rings", "5 4 5 6 9 10 rings", "6 3 16 18 24 28 29 rings", "6 4 5 7 15 17 20 rings", "6 6 8 9 11 13 14 rings", "6 7 17 19 22 23 25 rings" } } }, count { heavy-atom 30, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }