PC-Compounds ::= { { id { id cid 60564577 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 7, 10, 11, 13, 12, 16, 19, 24, 16, 8, 10, 8, 14, 15, 11, 16, 17, 12, 18, 25, 26, 19, 27, 28, 20, 29, 21, 30, 22, 31, 23, 32, 33, 34, 21, 35, 36, 23, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -21927, 10, -4 }, { 17798, 10, -4 }, { 10678, 10, -4 }, { -7977, 10, -4 }, { 2692, 10, -3 }, { -18357, 10, -4 }, { -34541, 10, -4 }, { -30809, 10, -4 }, { 33084, 10, -4 }, { -1284, 10, -3 }, { 29855, 10, -4 }, { 482, 10, -4 }, { 12478, 10, -4 }, { -46852, 10, -4 }, { -39733, 10, -4 }, { 23472, 10, -4 }, { 45487, 10, -4 }, { 39031, 10, -4 }, { -2667, 10, -4 }, { -55498, 10, -4 }, { -52006, 10, -4 }, { 54664, 10, -4 }, { 51436, 10, -4 }, { -22177, 10, -4 }, { 1425, 10, -4 }, { 1871, 10, -4 }, { 15364, 10, -4 }, { 16086, 10, -4 }, { -49645, 10, -4 }, { -37104, 10, -4 }, { 4816, 10, -3 }, { 37081, 10, -4 }, { -6261, 10, -4 }, { -5993, 10, -4 }, { -65075, 10, -4 }, { -58857, 10, -4 }, { 64327, 10, -4 }, { 58612, 10, -4 }, { -25697, 10, -4 }, { -26252, 10, -4 }, { -25702, 10, -4 } }, y { { -13029, 10, -4 }, { 9621, 10, -4 }, { -13407, 10, -4 }, { 34503, 10, -4 }, { -29224, 10, -4 }, { -13874, 10, -4 }, { -6836, 10, -4 }, { -8142, 10, -4 }, { -6929, 10, -4 }, { -16813, 10, -4 }, { 635, 10, -3 }, { -23053, 10, -4 }, { 22439, 10, -4 }, { -1226, 10, -4 }, { -3667, 10, -4 }, { -17875, 10, -4 }, { -10074, 10, -4 }, { 16486, 10, -4 }, { 21771, 10, -4 }, { 3123, 10, -4 }, { 1927, 10, -4 }, { 63, 10, -4 }, { 13343, 10, -4 }, { 34523, 10, -4 }, { -3122, 10, -3 }, { -27265, 10, -4 }, { 25674, 10, -4 }, { 29894, 10, -4 }, { -257, 10, -4 }, { -455, 10, -3 }, { -20363, 10, -4 }, { 2692, 10, -3 }, { 14189, 10, -4 }, { 1887, 10, -3 }, { 7499, 10, -4 }, { 5369, 10, -4 }, { -2384, 10, -4 }, { 21224, 10, -4 }, { 32166, 10, -4 }, { 27341, 10, -4 }, { 44518, 10, -4 } }, z { { -16217, 10, -4 }, { -7669, 10, -4 }, { -1225, 10, -4 }, { -1357, 10, -4 }, { -5213, 10, -4 }, { 9312, 10, -4 }, { -6226, 10, -4 }, { 7185, 10, -4 }, { 568, 10, -4 }, { -2229, 10, -4 }, { -2222, 10, -4 }, { -3766, 10, -4 }, { -4388, 10, -4 }, { -9985, 10, -4 }, { 17168, 10, -4 }, { -2307, 10, -4 }, { 612, 10, -3 }, { 54, 10, -3 }, { -4829, 10, -4 }, { 91, 10, -4 }, { 13497, 10, -4 }, { 8882, 10, -4 }, { 6092, 10, -4 }, { -1822, 10, -4 }, { 3498, 10, -4 }, { -13797, 10, -4 }, { 5704, 10, -4 }, { -11574, 10, -4 }, { -20431, 10, -4 }, { 27671, 10, -4 }, { 8384, 10, -4 }, { -1747, 10, -4 }, { 2222, 10, -4 }, { -14867, 10, -4 }, { -2602, 10, -4 }, { 21195, 10, -4 }, { 13196, 10, -4 }, { 818, 10, -3 }, { -11912, 10, -4 }, { 5358, 10, -4 }, { 861, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C246100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653792, 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 { 35595, 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 { "10670039 82 18263381226155571156", "10688039 33 17967250888480097933", "11089746 13 17561079241801649322", "11646440 116 18409736187788588497", "12236239 1 17847058883133790327", "12293681 4 18114191851440507115", "12422481 6 18051721883450302225", "12507557 5 18409451423056988747", "12553582 1 18337965574606639996", "12633257 1 17968379060239926083", "12788726 201 18335133155402217112", "13075007 39 17823720713894319691", "13140716 1 18192149523957911042", "13402501 40 18334007281528798693", "14765038 42 18200325449156512688", "14790565 3 17326335927502780132", "14840074 17 18342181093455050220", "15081414 286 18411708681431085932", "15238133 3 18113627788984937310", "15840311 113 17558011467522796145", "18785283 64 17897742078554442493", "20511986 3 17917697011701590339", "21033648 29 17676486112636295399", "21298829 104 18201159867514348113", "21673915 165 18411981321517949004", "22113638 7 18267865162768623285", "338550 245 18335144154755641156", "3472631 163 15984836900120745891", "350125 39 18410853296551841232", "474 4 18342176674034429467", "5104073 3 18336539542754600370", "653340 110 18269554935957743760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4693, 10, -1 }, { 1199, 10, -2 }, { 327, 10, -2 }, { 119, 10, -2 }, { 76, 10, -2 }, { 216, 10, -2 }, { 15, 10, -2 }, { 6, 10, -1 }, { 359, 10, -2 }, { 58, 10, -2 }, { -67, 10, -2 }, { -124, 10, -2 }, { -23, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 994514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 81, 76, 25, 42, 83, 98, 61, 91, 39, 54, 37, 9, 101, 59, 82, 103, 90, 5, 60, 43, 58, 52, 93, 16, 55, 79, 65, 20, 27, 17, 69, 108, 46, 19, 96, 31, 109, 86, 2, 6, 67, 70, 4, 71, 75, 94, 49, 68, 88, 8, 18, 15, 111, 12, 13, 7, 107, 26, 80, 30, 23, 95, 99, 106, 29, 38, 72, 78, 1, 77, 41, 34, 35, 48, 21, 87, 110, 45, 10, 89, 56, 24, 112, 74, 115, 32, 14, 63, 36, 97, 11, 44, 102, 53, 57, 62, 100, 73, 85, 64, 47, 28, 114, 40, 33, 22, 105, 50, 104, 66, 51, 92, 84, 113 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.2", "11 0.08", "12 0.46", "13 0.28", "14 -0.15", "15 -0.15", "16 0.63", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.56", "5 -0.57", "6 -0.57", "7 0.04", "8 0.23", "9 0.09" } }, { 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 { 8, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 7 8 10 rings", "6 7 8 14 15 20 21 rings", "6 9 11 17 18 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }