PC-Compounds ::= { { id { id cid 60185763 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 42, 42, 43 }, aid2 { 41, 41, 41, 11, 19, 17, 24, 77, 12, 14, 17, 13, 26, 27, 16, 23, 28, 11, 12, 15, 44, 13, 45, 46, 47, 48, 49, 24, 25, 50, 51, 52, 53, 17, 18, 20, 21, 22, 54, 55, 22, 29, 23, 30, 32, 33, 56, 57, 58, 59, 60, 31, 61, 62, 63, 64, 65, 66, 67, 68, 34, 69, 35, 70, 38, 39, 36, 71, 37, 72, 36, 73, 37, 74, 75, 76, 40, 41, 42, 78, 43, 79, 43, 80, 81 }, order { 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, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 10, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 25, bottom 24, below 50, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -59709, 10, -4 }, { -6007, 10, -3 }, { -41103, 10, -4 }, { 294, 10, -3 }, { 30579, 10, -4 }, { -5662, 10, -4 }, { 13519, 10, -4 }, { -26733, 10, -4 }, { 37035, 10, -4 }, { -7609, 10, -4 }, { -5405, 10, -4 }, { 5682, 10, -4 }, { -18701, 10, -4 }, { 7819, 10, -4 }, { -15292, 10, -4 }, { 31242, 10, -4 }, { 25335, 10, -4 }, { 32889, 10, -4 }, { 6961, 10, -4 }, { 28114, 10, -4 }, { 39585, 10, -4 }, { 15917, 10, -4 }, { 42023, 10, -4 }, { 3953, 10, -4 }, { 1771, 10, -3 }, { -40921, 10, -4 }, { -22218, 10, -4 }, { 38252, 10, -4 }, { 36042, 10, -4 }, { 43841, 10, -4 }, { -47195, 10, -4 }, { 11981, 10, -4 }, { 48488, 10, -4 }, { 31919, 10, -4 }, { 50306, 10, -4 }, { 1989, 10, -3 }, { 52581, 10, -4 }, { -53151, 10, -4 }, { -46993, 10, -4 }, { -58904, 10, -4 }, { -53489, 10, -4 }, { -52747, 10, -4 }, { -58702, 10, -4 }, { -13624, 10, -4 }, { 164, 10, -4 }, { 3676, 10, -4 }, { 11502, 10, -4 }, { -23698, 10, -4 }, { -17141, 10, -4 }, { -1112, 10, -4 }, { -16822, 10, -4 }, { -25138, 10, -4 }, { -973, 10, -3 }, { -1776, 10, -4 }, { 12574, 10, -4 }, { 1245, 10, -3 }, { -609, 10, -4 }, { 26613, 10, -4 }, { 21063, 10, -4 }, { 1294, 10, -3 }, { -4647, 10, -3 }, { -42266, 10, -4 }, { -11462, 10, -4 }, { -27058, 10, -4 }, { -24661, 10, -4 }, { 48244, 10, -4 }, { 36994, 10, -4 }, { 30628, 10, -4 }, { 45494, 10, -4 }, { 4214, 10, -3 }, { 264, 10, -3 }, { 50287, 10, -4 }, { 38098, 10, -4 }, { 53583, 10, -4 }, { 16656, 10, -4 }, { 57618, 10, -4 }, { -8039, 10, -4 }, { -42436, 10, -4 }, { -63595, 10, -4 }, { -52591, 10, -4 }, { -63178, 10, -4 } }, y { { 31487, 10, -4 }, { 2026, 10, -3 }, { 26138, 10, -4 }, { 10659, 10, -4 }, { -25085, 10, -4 }, { -4618, 10, -3 }, { -23048, 10, -4 }, { -6416, 10, -4 }, { -4646, 10, -4 }, { -9617, 10, -4 }, { -18, 10, -3 }, { -1508, 10, -3 }, { 4747, 10, -4 }, { -35935, 10, -4 }, { -2754, 10, -4 }, { -6302, 10, -4 }, { -18741, 10, -4 }, { 5664, 10, -4 }, { 19986, 10, -4 }, { 7779, 10, -4 }, { 14831, 10, -4 }, { 14319, 10, -4 }, { 8088, 10, -4 }, { -35954, 10, -4 }, { -47097, 10, -4 }, { -2775, 10, -4 }, { -10865, 10, -4 }, { -15052, 10, -4 }, { 3093, 10, -4 }, { 28228, 10, -4 }, { -2826, 10, -4 }, { 15948, 10, -4 }, { 14064, 10, -4 }, { 4778, 10, -4 }, { 34347, 10, -4 }, { 11192, 10, -4 }, { 27352, 10, -4 }, { 8661, 10, -4 }, { -14587, 10, -4 }, { 8387, 10, -4 }, { 2137, 10, -3 }, { -14862, 10, -4 }, { -3375, 10, -4 }, { -18183, 10, -4 }, { -563, 10, -3 }, { -21606, 10, -4 }, { -6702, 10, -4 }, { 10738, 10, -4 }, { 11821, 10, -4 }, { -37799, 10, -4 }, { -9743, 10, -4 }, { 78, 10, -3 }, { 5834, 10, -4 }, { 25103, 10, -4 }, { 27886, 10, -4 }, { -3781, 10, -3 }, { -26532, 10, -4 }, { -46999, 10, -4 }, { -46538, 10, -4 }, { -56864, 10, -4 }, { -10318, 10, -4 }, { 6538, 10, -4 }, { -12585, 10, -4 }, { -20339, 10, -4 }, { -3533, 10, -4 }, { -14564, 10, -4 }, { -24901, 10, -4 }, { -13342, 10, -4 }, { -1937, 10, -4 }, { 33819, 10, -4 }, { 20977, 10, -4 }, { 8704, 10, -4 }, { 1096, 10, -4 }, { 44672, 10, -4 }, { 12534, 10, -4 }, { 3229, 10, -3 }, { -45754, 10, -4 }, { -23641, 10, -4 }, { 17209, 10, -4 }, { -24021, 10, -4 }, { -3591, 10, -4 } }, z { { -4874, 10, -4 }, { 13743, 10, -4 }, { 5023, 10, -4 }, { -2296, 10, -4 }, { 9175, 10, -4 }, { 14578, 10, -4 }, { -6366, 10, -4 }, { 12406, 10, -4 }, { -16925, 10, -4 }, { -10217, 10, -4 }, { 1939, 10, -4 }, { -15979, 10, -4 }, { 77, 10, -2 }, { -2544, 10, -4 }, { -21616, 10, -4 }, { -4548, 10, -4 }, { 4, 10, -4 }, { 2283, 10, -4 }, { 7715, 10, -4 }, { 1584, 10, -3 }, { -6382, 10, -4 }, { 18518, 10, -4 }, { -18343, 10, -4 }, { 1223, 10, -3 }, { -5644, 10, -4 }, { 12893, 10, -4 }, { 25621, 10, -4 }, { -26954, 10, -4 }, { 26446, 10, -4 }, { -5196, 10, -4 }, { -793, 10, -4 }, { 31917, 10, -4 }, { -2922, 10, -3 }, { 3965, 10, -3 }, { -15992, 10, -4 }, { 42383, 10, -4 }, { -27818, 10, -4 }, { -6001, 10, -4 }, { -8289, 10, -4 }, { -18706, 10, -4 }, { 1836, 10, -4 }, { -20993, 10, -4 }, { -26202, 10, -4 }, { -6953, 10, -4 }, { 9579, 10, -4 }, { -24571, 10, -4 }, { -19843, 10, -4 }, { 32, 10, -4 }, { 15926, 10, -4 }, { -8638, 10, -4 }, { -29917, 10, -4 }, { -18623, 10, -4 }, { -25529, 10, -4 }, { 11866, 10, -4 }, { 2582, 10, -4 }, { 18862, 10, -4 }, { 15096, 10, -4 }, { 702, 10, -4 }, { -16062, 10, -4 }, { -425, 10, -3 }, { 18666, 10, -4 }, { 18467, 10, -4 }, { 2616, 10, -3 }, { 2824, 10, -3 }, { 33406, 10, -4 }, { -31364, 10, -4 }, { -22419, 10, -4 }, { -3459, 10, -3 }, { 24509, 10, -4 }, { 3962, 10, -4 }, { 34316, 10, -4 }, { -38478, 10, -4 }, { 47785, 10, -4 }, { -15122, 10, -4 }, { 52664, 10, -4 }, { -36089, 10, -4 }, { 23998, 10, -4 }, { -4364, 10, -4 }, { -22971, 10, -4 }, { -26828, 10, -4 }, { -36095, 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 "03965CA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1269057, 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 { 50837, 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 { "10974685 15 18198605796180691555", "13726171 33 17969523643402498433", "13761468 95 15678279172003787201", "14068700 675 17838334086743165410", "14114206 34 17416153666264160368", "14347329 18 18338238270522108000", "144659 39 17168416168548251238", "15082195 135 18411691102346520357", "16067690 210 18186804660497234981", "22393880 68 17703785921265120885", "23559900 14 18115308852112120267", "4058900 60 18260834812422120558", "4112364 45 16805314513743388209", "508180 173 17346609607283267704", "513532 50 16272203103109169120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83055, 10, -2 }, { 1355, 10, -2 }, { 433, 10, -2 }, { 381, 10, -2 }, { 1697, 10, -2 }, { 408, 10, -2 }, { 222, 10, -2 }, { -102, 10, -1 }, { -915, 10, -2 }, { -143, 10, -2 }, { 1, 10, -1 }, { -403, 10, -2 }, { -138, 10, -2 }, { -123, 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 { 1800792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4576, 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 { 1, 3, 25, 55, 50, 36, 38, 40, 14, 51, 28, 45, 44, 46, 7, 23, 34, 30, 19, 53, 32, 9, 26, 39, 43, 27, 22, 54, 16, 41, 21, 17, 35, 56, 48, 42, 20, 47, 15, 49, 5, 58, 24, 13, 4, 2, 18, 8, 10, 12, 11, 29, 6, 52, 33, 31, 57, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.34", "11 0.28", "12 0.3", "13 0.27", "14 0.3", "16 -0.24", "17 0.71", "18 -0.05", "19 0.42", "2 -0.34", "20 0.05", "22 -0.14", "23 -0.15", "24 0.28", "26 0.41", "27 0.27", "28 0.26", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.14", "39 -0.15", "4 -0.56", "40 -0.15", "41 1.16", "42 -0.15", "43 -0.15", "5 -0.57", "6 -0.68", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.4", "78 0.15", "79 0.15", "8 -0.81", "80 0.15", "81 0.15", "9 0.05" } }, { 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 { 82, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 8 cation", "1 9 cation", "5 9 16 18 21 23 rings", "6 20 22 29 32 34 36 rings", "6 21 23 30 33 35 37 rings", "6 31 38 39 40 42 43 rings" } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }