PC-Compounds ::= { { id { id cid 15478 }, 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 }, element { 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 6, 57, 11, 58, 24, 62, 26, 28, 28, 7, 8, 15, 9, 16, 29, 11, 14, 20, 10, 13, 30, 12, 19, 22, 13, 31, 17, 21, 32, 33, 34, 18, 25, 35, 18, 36, 37, 17, 38, 39, 40, 41, 42, 43, 23, 44, 45, 46, 47, 48, 24, 49, 50, 51, 52, 53, 24, 54, 55, 56, 26, 27, 59, 60, 28, 61 }, order { 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, 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 6, above 1, top 7, bottom 8, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 19, bottom 12, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 21, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 25, bottom 18, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 23, bottom 21, 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, 62 }, conformers { { x { { -15563, 10, -4 }, { -7737, 10, -4 }, { 63507, 10, -4 }, { -58841, 10, -4 }, { -61841, 10, -4 }, { -6778, 10, -4 }, { 7265, 10, -4 }, { -12917, 10, -4 }, { 17229, 10, -4 }, { 31393, 10, -4 }, { -2497, 10, -4 }, { 36976, 10, -4 }, { 10872, 10, -4 }, { -24594, 10, -4 }, { -7241, 10, -4 }, { 13274, 10, -4 }, { 27055, 10, -4 }, { -19216, 10, -4 }, { 41737, 10, -4 }, { -1798, 10, -3 }, { 41238, 10, -4 }, { 30528, 10, -4 }, { 45708, 10, -4 }, { 51059, 10, -4 }, { -37721, 10, -4 }, { -4824, 10, -3 }, { -41584, 10, -4 }, { -55092, 10, -4 }, { 5715, 10, -4 }, { 18734, 10, -4 }, { -451, 10, -4 }, { 46016, 10, -4 }, { 17473, 10, -4 }, { 9492, 10, -4 }, { -26672, 10, -4 }, { 184, 10, -3 }, { -8547, 10, -4 }, { 6613, 10, -4 }, { 13939, 10, -4 }, { 31052, 10, -4 }, { 25998, 10, -4 }, { -26607, 10, -4 }, { -1563, 10, -3 }, { 38115, 10, -4 }, { 50858, 10, -4 }, { -22714, 10, -4 }, { -9771, 10, -4 }, { -25286, 10, -4 }, { 32525, 10, -4 }, { 45939, 10, -4 }, { 28044, 10, -4 }, { 40159, 10, -4 }, { 23088, 10, -4 }, { 53389, 10, -4 }, { 37129, 10, -4 }, { 53014, 10, -4 }, { -14318, 10, -4 }, { -14892, 10, -4 }, { -51908, 10, -4 }, { -45191, 10, -4 }, { -36426, 10, -4 }, { 69595, 10, -4 } }, y { { 15115, 10, -4 }, { -32526, 10, -4 }, { 4417, 10, -4 }, { -2747, 10, -4 }, { 19996, 10, -4 }, { 5549, 10, -4 }, { 7088, 10, -4 }, { -8654, 10, -4 }, { -4174, 10, -4 }, { -248, 10, -3 }, { -19493, 10, -4 }, { 11804, 10, -4 }, { -17991, 10, -4 }, { -8615, 10, -4 }, { 7866, 10, -4 }, { 21053, 10, -4 }, { 2281, 10, -3 }, { -186, 10, -4 }, { -12941, 10, -4 }, { -11336, 10, -4 }, { 13569, 10, -4 }, { -4513, 10, -4 }, { -11163, 10, -4 }, { 2851, 10, -4 }, { -3085, 10, -4 }, { -1181, 10, -3 }, { 9644, 10, -4 }, { 9952, 10, -4 }, { 6436, 10, -4 }, { -3364, 10, -4 }, { -19088, 10, -4 }, { 13311, 10, -4 }, { -25969, 10, -4 }, { -19959, 10, -4 }, { -1869, 10, -3 }, { 4419, 10, -4 }, { 18475, 10, -4 }, { 28769, 10, -4 }, { 22967, 10, -4 }, { 3264, 10, -3 }, { 23019, 10, -4 }, { 626, 10, -3 }, { -6911, 10, -4 }, { -2316, 10, -3 }, { -12214, 10, -4 }, { -21179, 10, -4 }, { -11103, 10, -4 }, { -3956, 10, -4 }, { 13444, 10, -4 }, { 23425, 10, -4 }, { -14871, 10, -4 }, { -2317, 10, -4 }, { 1917, 10, -4 }, { -18607, 10, -4 }, { -13209, 10, -4 }, { 4118, 10, -4 }, { 14749, 10, -4 }, { -34246, 10, -4 }, { -19066, 10, -4 }, { -17001, 10, -4 }, { 18401, 10, -4 }, { -2349, 10, -4 } }, z { { 5643, 10, -4 }, { -322, 10, -4 }, { -6922, 10, -4 }, { 4367, 10, -4 }, { 2527, 10, -4 }, { -489, 10, -4 }, { 6032, 10, -4 }, { 1197, 10, -4 }, { 1992, 10, -4 }, { 8755, 10, -4 }, { -2912, 10, -4 }, { 5732, 10, -4 }, { 4369, 10, -4 }, { -9231, 10, -4 }, { -1571, 10, -3 }, { 3461, 10, -4 }, { 9752, 10, -4 }, { -20957, 10, -4 }, { 3633, 10, -4 }, { 1556, 10, -3 }, { -9039, 10, -4 }, { 24114, 10, -4 }, { -11012, 10, -4 }, { -13703, 10, -4 }, { -4462, 10, -4 }, { 1143, 10, -4 }, { -4572, 10, -4 }, { 1057, 10, -4 }, { 16883, 10, -4 }, { -8836, 10, -4 }, { -13679, 10, -4 }, { 11809, 10, -4 }, { 794, 10, -4 }, { 15054, 10, -4 }, { -13017, 10, -4 }, { -20751, 10, -4 }, { -18133, 10, -4 }, { 7508, 10, -4 }, { -7305, 10, -4 }, { 6969, 10, -4 }, { 20664, 10, -4 }, { -25827, 10, -4 }, { -28864, 10, -4 }, { 5167, 10, -4 }, { 9723, 10, -4 }, { 16351, 10, -4 }, { 22795, 10, -4 }, { 19, 10, -1 }, { -1567, 10, -3 }, { -10143, 10, -4 }, { 26656, 10, -4 }, { 28877, 10, -4 }, { 28872, 10, -4 }, { -13436, 10, -4 }, { -17511, 10, -4 }, { -24409, 10, -4 }, { 15273, 10, -4 }, { -6656, 10, -4 }, { -6177, 10, -4 }, { 10253, 10, -4 }, { -8103, 10, -4 }, { -10345, 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 "00003C7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976566, 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 { 61131, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version 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"ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "11 0.28", "14 0.14", "2 -0.68", "24 0.28", "25 -0.28", "26 0.42", "27 -0.14", "28 0.71", "3 -0.68", "4 -0.43", "5 -0.57", "57 0.4", "58 0.4", "6 0.28", "61 0.15", "62 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "5 4 25 26 27 28 rings", "5 6 8 14 15 18 rings", "6 10 12 19 21 23 24 rings", "6 6 7 8 9 11 13 rings", "6 7 9 10 12 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }