PC-Compounds ::= { { id { id cid 16038120 }, 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, 82 }, element { cl, s, o, o, o, n, n, n, n, 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, 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, 2, 2, 2, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42 }, aid2 { 39, 4, 5, 31, 32, 26, 30, 13, 18, 19, 16, 17, 22, 20, 21, 23, 28, 29, 66, 29, 36, 29, 40, 33, 36, 77, 14, 15, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 20, 52, 53, 21, 54, 55, 56, 57, 58, 59, 24, 25, 60, 61, 62, 26, 63, 27, 64, 28, 28, 65, 67, 68, 69, 34, 35, 70, 33, 37, 38, 71, 72, 73, 74, 75, 76, 39, 41, 78, 42, 79, 40, 81, 42, 80, 82 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 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, 82 }, conformers { { x { { 74353, 10, -4 }, { 4816, 10, -3 }, { 286, 10, -4 }, { 61665, 10, -4 }, { 45976, 10, -4 }, { -68259, 10, -4 }, { -30106, 10, -4 }, { -95152, 10, -4 }, { 21772, 10, -4 }, { 34658, 10, -4 }, { 45094, 10, -4 }, { 47807, 10, -4 }, { -56768, 10, -4 }, { -44386, 10, -4 }, { -53887, 10, -4 }, { -32176, 10, -4 }, { -4162, 10, -3 }, { -71387, 10, -4 }, { -79955, 10, -4 }, { -8346, 10, -3 }, { -9202, 10, -3 }, { -17151, 10, -4 }, { -106653, 10, -4 }, { -14757, 10, -4 }, { -6641, 10, -4 }, { -1852, 10, -4 }, { 6264, 10, -4 }, { 8658, 10, -4 }, { 34456, 10, -4 }, { 3547, 10, -4 }, { 40906, 10, -4 }, { 38605, 10, -4 }, { 39347, 10, -4 }, { 26179, 10, -4 }, { 48534, 10, -4 }, { 46976, 10, -4 }, { 30123, 10, -4 }, { 31608, 10, -4 }, { 58658, 10, -4 }, { 57091, 10, -4 }, { 22381, 10, -4 }, { 23125, 10, -4 }, { -58948, 10, -4 }, { -45652, 10, -4 }, { -42251, 10, -4 }, { -5225, 10, -3 }, { -62057, 10, -4 }, { -23514, 10, -4 }, { -33541, 10, -4 }, { -39518, 10, -4 }, { -43844, 10, -4 }, { -63206, 10, -4 }, { -73337, 10, -4 }, { -82516, 10, -4 }, { -78318, 10, -4 }, { -85723, 10, -4 }, { -80908, 10, -4 }, { -90006, 10, -4 }, { -100616, 10, -4 }, { -115469, 10, -4 }, { -10923, 10, -3 }, { -1048, 10, -2 }, { -22729, 10, -4 }, { -8348, 10, -4 }, { 14016, 10, -4 }, { 22223, 10, -4 }, { -4694, 10, -4 }, { 12721, 10, -4 }, { 5164, 10, -4 }, { 41831, 10, -4 }, { 24694, 10, -4 }, { 20401, 10, -4 }, { 21787, 10, -4 }, { 4814, 10, -3 }, { 59083, 10, -4 }, { 44345, 10, -4 }, { 55628, 10, -4 }, { 29293, 10, -4 }, { 32091, 10, -4 }, { 15773, 10, -4 }, { 6562, 10, -3 }, { 17117, 10, -4 } }, y { { 8702, 10, -4 }, { -3478, 10, -3 }, { 48729, 10, -4 }, { -29485, 10, -4 }, { -49165, 10, -4 }, { -6599, 10, -4 }, { 11802, 10, -4 }, { -16785, 10, -4 }, { 32517, 10, -4 }, { 13546, 10, -4 }, { 34681, 10, -4 }, { -551, 10, -3 }, { 1288, 10, -4 }, { -7584, 10, -4 }, { 12418, 10, -4 }, { 654, 10, -4 }, { 20593, 10, -4 }, { -17138, 10, -4 }, { 2, 10, -1 }, { -25391, 10, -4 }, { -6262, 10, -4 }, { 17012, 10, -4 }, { -24665, 10, -4 }, { 30417, 10, -4 }, { 8798, 10, -4 }, { 35607, 10, -4 }, { 1399, 10, -3 }, { 27394, 10, -4 }, { 26631, 10, -4 }, { 51822, 10, -4 }, { -28403, 10, -4 }, { -27642, 10, -4 }, { -14015, 10, -4 }, { -32153, 10, -4 }, { -3347, 10, -3 }, { 8227, 10, -4 }, { -35885, 10, -4 }, { -8631, 10, -4 }, { 15395, 10, -4 }, { 28714, 10, -4 }, { -30501, 10, -4 }, { -16874, 10, -4 }, { 5948, 10, -4 }, { -1518, 10, -3 }, { -12812, 10, -4 }, { 8168, 10, -4 }, { 19657, 10, -4 }, { -6054, 10, -4 }, { 4656, 10, -4 }, { 27731, 10, -4 }, { 26313, 10, -4 }, { -2433, 10, -3 }, { -12907, 10, -4 }, { 7637, 10, -4 }, { 9158, 10, -4 }, { -32805, 10, -4 }, { -30914, 10, -4 }, { -10574, 10, -4 }, { 469, 10, -4 }, { -18268, 10, -4 }, { -32213, 10, -4 }, { -2977, 10, -3 }, { 37007, 10, -4 }, { -1609, 10, -4 }, { 7349, 10, -4 }, { 42613, 10, -4 }, { 4905, 10, -3 }, { 46693, 10, -4 }, { 62609, 10, -4 }, { -17505, 10, -4 }, { -42994, 10, -4 }, { -27636, 10, -4 }, { -28592, 10, -4 }, { -44393, 10, -4 }, { -30566, 10, -4 }, { -29323, 10, -4 }, { -10123, 10, -4 }, { -46524, 10, -4 }, { 192, 10, -3 }, { -36915, 10, -4 }, { 35263, 10, -4 }, { -1269, 10, -3 } }, z { { 703, 10, -4 }, { -4562, 10, -4 }, { 2461, 10, -4 }, { -3503, 10, -4 }, { -456, 10, -3 }, { -2185, 10, -4 }, { -148, 10, -3 }, { 784, 10, -4 }, { -5712, 10, -4 }, { -945, 10, -4 }, { -5959, 10, -4 }, { 3844, 10, -4 }, { 2219, 10, -4 }, { 3786, 10, -4 }, { -7878, 10, -4 }, { 787, 10, -3 }, { -3802, 10, -4 }, { 7544, 10, -4 }, { -437, 10, -3 }, { 2962, 10, -4 }, { -896, 10, -3 }, { -2523, 10, -4 }, { -3603, 10, -4 }, { 504, 10, -4 }, { -66, 10, -2 }, { -544, 10, -4 }, { -7651, 10, -4 }, { -4623, 10, -4 }, { -4128, 10, -4 }, { 15993, 10, -4 }, { -19483, 10, -4 }, { 8257, 10, -4 }, { 11144, 10, -4 }, { -20204, 10, -4 }, { -31634, 10, -4 }, { 494, 10, -4 }, { 1565, 10, -3 }, { 21424, 10, -4 }, { -111, 10, -3 }, { -4367, 10, -4 }, { 2593, 10, -3 }, { 28817, 10, -4 }, { 11941, 10, -4 }, { 11558, 10, -4 }, { -5632, 10, -4 }, { -17872, 10, -4 }, { -863, 10, -3 }, { 8225, 10, -4 }, { 17998, 10, -4 }, { -11868, 10, -4 }, { 5295, 10, -4 }, { 8508, 10, -4 }, { 1749, 10, -3 }, { 47, 10, -2 }, { -12473, 10, -4 }, { 10723, 10, -4 }, { -6186, 10, -4 }, { -18862, 10, -4 }, { -10022, 10, -4 }, { -478, 10, -3 }, { 3909, 10, -4 }, { -13123, 10, -4 }, { 3842, 10, -4 }, { -9234, 10, -4 }, { -11327, 10, -4 }, { -6723, 10, -4 }, { 22643, 10, -4 }, { 1905, 10, -3 }, { 16746, 10, -4 }, { -19243, 10, -4 }, { -1976, 10, -3 }, { -12086, 10, -4 }, { -29588, 10, -4 }, { -32357, 10, -4 }, { -31162, 10, -4 }, { -40863, 10, -4 }, { -69, 10, -3 }, { 13639, 10, -4 }, { 23982, 10, -4 }, { 31687, 10, -4 }, { -5858, 10, -4 }, { 3684, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F4B8E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1447755, 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 { 76142, 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 { "10050765 1 18335417912340940869", "10928967 22 17395585987407446360", "10951579 204 16443613598888611853", "117089 54 18126288541152508126", "11828532 37 18113913657703603850", "11966995 16 17895185589904032279", "12124843 1 17750807545007316062", "12728208 25 18202283590215338171", "13692114 37 18336823217392492960", "13751561 76 18410865377319249815", "13782708 43 18113333095053639253", "13989917 61 18409730664060270867", "15001296 14 18189612744152870632", "15347590 135 18200301243312105776", "15351339 4 18113331994624523473", "15484559 13 18042414702278735348", "15890870 6 18114181986618045896", "16067689 302 18262241136062274259", "17492 89 18267303128181643724", "19301679 30 18343022146904706045", "19841028 212 18334853879395494769", "20028762 73 18409730690847958992", "20587220 46 17917715712395912022", "20771845 140 18131624609100501336", "21197605 99 18409728453180222506", "24893989 43 18411699906676744143", "46194498 28 18128254494250494574", "57676310 108 17702684172413474830", "9831232 110 18268710511423133855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81758, 10, -2 }, { 2559, 10, -2 }, { 678, 10, -2 }, { 188, 10, -2 }, { 736, 10, -1 }, { 188, 10, -2 }, { -27, 10, -2 }, { -2071, 10, -2 }, { 456, 10, -2 }, { -919, 10, -2 }, { 15, 10, -2 }, { -314, 10, -2 }, { -231, 10, -2 }, { 94, 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 { 1716169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4646, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 15, 57, 82, 42, 59, 46, 47, 96, 68, 62, 101, 63, 54, 31, 111, 107, 91, 40, 87, 23, 76, 79, 93, 72, 50, 28, 14, 48, 55, 75, 97, 41, 53, 81, 102, 25, 95, 66, 90, 64, 51, 21, 37, 61, 70, 52, 30, 106, 36, 108, 3, 17, 7, 6, 43, 77, 94, 56, 4, 49, 19, 88, 83, 109, 13, 27, 99, 110, 60, 44, 89, 103, 32, 71, 78, 112, 84, 104, 65, 39, 5, 12, 33, 38, 86, 24, 16, 69, 34, 20, 74, 85, 92, 98, 73, 100, 26, 11, 67, 9, 45, 10, 18, 8, 105, 35, 2, 22, 29, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "10 -0.62", "11 -0.62", "12 -0.6", "13 0.27", "16 0.37", "17 0.37", "18 0.27", "19 0.27", "2 1.2", "20 0.27", "21 0.27", "22 0.1", "23 0.27", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.1", "29 0.72", "3 -0.36", "30 0.28", "31 0.11", "32 -0.01", "33 0.1", "36 0.41", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.65", "40 0.16", "41 -0.15", "42 -0.15", "5 -0.65", "6 -0.81", "63 0.15", "64 0.15", "65 0.15", "66 0.4", "7 -0.84", "77 0.4", "78 0.15", "79 0.15", "8 -0.81", "80 0.15", "81 0.15", "82 0.15", "9 -0.6" } }, { 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 { 114, 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 { "15", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 8 cation", "1 9 donor", "3 31 34 35 hydrophobe", "4 9 10 11 29 cation", "6 10 11 29 36 39 40 rings", "6 22 24 25 26 27 28 rings", "6 32 33 37 38 41 42 rings", "6 6 8 18 19 20 21 rings", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 42, 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 9 } } }