PC-Compounds ::= { { id { id cid 4369270 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 5, 57, 23, 61, 25, 27, 27, 6, 8, 15, 7, 14, 28, 9, 11, 29, 12, 13, 19, 10, 18, 21, 16, 20, 30, 12, 31, 32, 33, 34, 17, 24, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 22, 44, 45, 46, 47, 48, 23, 49, 50, 51, 52, 53, 23, 54, 55, 56, 25, 26, 58, 59, 27, 60 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 11, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 18, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 20, bottom 16, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 24, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 22, bottom 20, below 56, parity counterclockwise, 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 }, conformers { { x { { -5692, 10, -4 }, { 55663, 10, -4 }, { -50746, 10, -4 }, { -67228, 10, -4 }, { -3128, 10, -4 }, { 11369, 10, -4 }, { 1435, 10, -3 }, { -14197, 10, -4 }, { 29195, 10, -4 }, { 39177, 10, -4 }, { 3826, 10, -4 }, { -8265, 10, -4 }, { -20203, 10, -4 }, { 21953, 10, -4 }, { -5209, 10, -4 }, { 36291, 10, -4 }, { -19299, 10, -4 }, { 32271, 10, -4 }, { -25103, 10, -4 }, { 39605, 10, -4 }, { 31827, 10, -4 }, { 32597, 10, -4 }, { 42138, 10, -4 }, { -33902, 10, -4 }, { -36767, 10, -4 }, { -44848, 10, -4 }, { -55675, 10, -4 }, { 12064, 10, -4 }, { 13109, 10, -4 }, { 49301, 10, -4 }, { 8122, 10, -4 }, { 461, 10, -4 }, { -15674, 10, -4 }, { -5068, 10, -4 }, { -13634, 10, -4 }, { 20549, 10, -4 }, { 20693, 10, -4 }, { 1793, 10, -4 }, { -4088, 10, -4 }, { 43179, 10, -4 }, { 38356, 10, -4 }, { -26568, 10, -4 }, { -2059, 10, -3 }, { 25092, 10, -4 }, { 42074, 10, -4 }, { -30332, 10, -4 }, { -3264, 10, -3 }, { -20698, 10, -4 }, { 30212, 10, -4 }, { 47543, 10, -4 }, { 42479, 10, -4 }, { 28913, 10, -4 }, { 26474, 10, -4 }, { 35611, 10, -4 }, { 22505, 10, -4 }, { 40859, 10, -4 }, { -34, 10, -3 }, { -31172, 10, -4 }, { -35382, 10, -4 }, { -46097, 10, -4 }, { 56933, 10, -4 } }, y { { -31359, 10, -4 }, { 20572, 10, -4 }, { 17315, 10, -4 }, { 11208, 10, -4 }, { -17302, 10, -4 }, { -14684, 10, -4 }, { 464, 10, -4 }, { -9169, 10, -4 }, { 3426, 10, -4 }, { -3634, 10, -4 }, { 743, 10, -3 }, { -1153, 10, -4 }, { 234, 10, -4 }, { -21706, 10, -4 }, { -13807, 10, -4 }, { -18668, 10, -4 }, { -8137, 10, -4 }, { 18691, 10, -4 }, { -18456, 10, -4 }, { 2904, 10, -4 }, { -1693, 10, -4 }, { 25113, 10, -4 }, { 17957, 10, -4 }, { 5639, 10, -4 }, { 14499, 10, -4 }, { 3439, 10, -4 }, { 10878, 10, -4 }, { -19492, 10, -4 }, { 4962, 10, -4 }, { -2646, 10, -4 }, { 10957, 10, -4 }, { 16565, 10, -4 }, { 5186, 10, -4 }, { -8228, 10, -4 }, { 8912, 10, -4 }, { -3257, 10, -3 }, { -18937, 10, -4 }, { -6077, 10, -4 }, { -22436, 10, -4 }, { -23238, 10, -4 }, { -23593, 10, -4 }, { -16344, 10, -4 }, { -2177, 10, -4 }, { 24122, 10, -4 }, { 20322, 10, -4 }, { -24153, 10, -4 }, { -12911, 10, -4 }, { -25649, 10, -4 }, { 115, 10, -3 }, { -1904, 10, -4 }, { -953, 10, -4 }, { -12133, 10, -4 }, { 4202, 10, -4 }, { 356, 10, -2 }, { 25154, 10, -4 }, { 2201, 10, -3 }, { -36201, 10, -4 }, { 23885, 10, -4 }, { 9767, 10, -4 }, { -2488, 10, -4 }, { 30211, 10, -4 } }, z { { 563, 10, -4 }, { 10182, 10, -4 }, { -7522, 10, -4 }, { 7332, 10, -4 }, { 2026, 10, -4 }, { -3182, 10, -4 }, { -4967, 10, -4 }, { -5743, 10, -4 }, { -942, 10, -3 }, { 286, 10, -4 }, { -13904, 10, -4 }, { -17477, 10, -4 }, { 519, 10, -3 }, { 5611, 10, -4 }, { 16983, 10, -4 }, { 144, 10, -3 }, { 17902, 10, -4 }, { -9502, 10, -4 }, { -11717, 10, -4 }, { 1429, 10, -3 }, { -23853, 10, -4 }, { 4361, 10, -4 }, { 13862, 10, -4 }, { 2679, 10, -4 }, { -8787, 10, -4 }, { 9912, 10, -4 }, { 3456, 10, -4 }, { -1304, 10, -3 }, { 4955, 10, -4 }, { -3894, 10, -4 }, { -23321, 10, -4 }, { -8837, 10, -4 }, { -22377, 10, -4 }, { -25263, 10, -4 }, { 665, 10, -3 }, { 5167, 10, -4 }, { 16126, 10, -4 }, { 20326, 10, -4 }, { 23632, 10, -4 }, { 8655, 10, -4 }, { -8135, 10, -4 }, { 18104, 10, -4 }, { 27, 10, -1 }, { -15752, 10, -4 }, { -14194, 10, -4 }, { -3963, 10, -4 }, { -17387, 10, -4 }, { -18726, 10, -4 }, { 19643, 10, -4 }, { 20149, 10, -4 }, { -26351, 10, -4 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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 { 1, 2, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "13 0.14", "2 -0.68", "23 0.28", "24 -0.28", "25 0.42", "26 -0.14", "27 0.71", "3 -0.43", "4 -0.57", "5 0.28", "57 0.4", "60 0.15", "61 0.4" } }, { 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 { 36, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "5 3 24 25 26 27 rings", "5 5 8 13 15 17 rings", "6 5 6 7 8 11 12 rings", "6 6 7 9 10 14 16 rings", "6 9 10 18 20 22 23 rings" } } }, count { heavy-atom 27, 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 1 } } }