PC-Compounds ::= { { id { id cid 25808834 }, 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 { s, o, o, o, o, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 15, 25, 31, 28, 32, 30, 33, 10, 11, 13, 34, 11, 14, 41, 14, 17, 18, 15, 18, 44, 12, 35, 36, 37, 38, 14, 15, 16, 39, 40, 20, 21, 19, 42, 43, 22, 45, 46, 23, 47, 24, 48, 26, 27, 25, 49, 25, 50, 28, 51, 29, 52, 30, 30, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -31142, 10, -4 }, { 8154, 10, -4 }, { 83576, 10, -4 }, { -42781, 10, -4 }, { -6832, 10, -3 }, { 23974, 10, -4 }, { 2394, 10, -4 }, { -13451, 10, -4 }, { -975, 10, -3 }, { 18251, 10, -4 }, { 1314, 10, -3 }, { 5578, 10, -4 }, { 35468, 10, -4 }, { -1853, 10, -4 }, { 1659, 10, -4 }, { 48252, 10, -4 }, { -20933, 10, -4 }, { -17661, 10, -4 }, { -29115, 10, -4 }, { 55414, 10, -4 }, { 52964, 10, -4 }, { -39548, 10, -4 }, { 67287, 10, -4 }, { 64836, 10, -4 }, { 71998, 10, -4 }, { -36371, 10, -4 }, { -52365, 10, -4 }, { -46008, 10, -4 }, { -62002, 10, -4 }, { -58824, 10, -4 }, { 87812, 10, -4 }, { -29467, 10, -4 }, { -81164, 10, -4 }, { 27488, 10, -4 }, { 26083, 10, -4 }, { 16335, 10, -4 }, { 9619, 10, -4 }, { 17542, 10, -4 }, { 3696, 10, -3 }, { 32516, 10, -4 }, { -2811, 10, -4 }, { -13923, 10, -4 }, { -27608, 10, -4 }, { -12708, 10, -4 }, { -34085, 10, -4 }, { -22818, 10, -4 }, { 51839, 10, -4 }, { 47459, 10, -4 }, { 7282, 10, -3 }, { 67913, 10, -4 }, { -26289, 10, -4 }, { -54942, 10, -4 }, { -71733, 10, -4 }, { 97182, 10, -4 }, { 90006, 10, -4 }, { 80632, 10, -4 }, { -28653, 10, -4 }, { -22088, 10, -4 }, { -27393, 10, -4 }, { -87451, 10, -4 }, { -85967, 10, -4 }, { -80677, 10, -4 } }, y { { 321, 10, -4 }, { -23554, 10, -4 }, { -5935, 10, -4 }, { -2045, 10, -3 }, { -16276, 10, -4 }, { 9733, 10, -4 }, { 19708, 10, -4 }, { 10763, 10, -4 }, { -11006, 10, -4 }, { -3406, 10, -4 }, { 18489, 10, -4 }, { -176, 10, -3 }, { 784, 10, -3 }, { 9547, 10, -4 }, { -13141, 10, -4 }, { 419, 10, -3 }, { 23427, 10, -4 }, { 391, 10, -4 }, { 24352, 10, -4 }, { 13908, 10, -4 }, { -8928, 10, -4 }, { 13508, 10, -4 }, { 10507, 10, -4 }, { -1233, 10, -3 }, { -2613, 10, -4 }, { 1385, 10, -4 }, { 15602, 10, -4 }, { -8646, 10, -4 }, { 557, 10, -3 }, { -6554, 10, -4 }, { -19529, 10, -4 }, { -21781, 10, -4 }, { -13333, 10, -4 }, { 1477, 10, -3 }, { -7964, 10, -4 }, { -9712, 10, -4 }, { 13905, 10, -4 }, { 28293, 10, -4 }, { 1733, 10, -3 }, { 414, 10, -4 }, { 28379, 10, -4 }, { 31823, 10, -4 }, { 24681, 10, -4 }, { -18593, 10, -4 }, { 34136, 10, -4 }, { 24089, 10, -4 }, { 2416, 10, -3 }, { -16591, 10, -4 }, { 18119, 10, -4 }, { -22701, 10, -4 }, { 338, 10, -4 }, { 24999, 10, -4 }, { 7893, 10, -4 }, { -20383, 10, -4 }, { -22364, 10, -4 }, { -26313, 10, -4 }, { -31772, 10, -4 }, { -21271, 10, -4 }, { -146, 10, -2 }, { -22151, 10, -4 }, { -5001, 10, -4 }, { -11725, 10, -4 } }, z { { 30651, 10, -4 }, { 13495, 10, -4 }, { 8345, 10, -4 }, { -16168, 10, -4 }, { -6021, 10, -4 }, { -8465, 10, -4 }, { -4568, 10, -4 }, { 12, 10, -1 }, { 20541, 10, -4 }, { -351, 10, -3 }, { -14142, 10, -4 }, { 449, 10, -3 }, { -1791, 10, -3 }, { 4014, 10, -4 }, { 13121, 10, -4 }, { -10959, 10, -4 }, { 10952, 10, -4 }, { 20545, 10, -4 }, { -1904, 10, -4 }, { -3969, 10, -4 }, { -11465, 10, -4 }, { -3032, 10, -4 }, { 2514, 10, -4 }, { -4983, 10, -4 }, { 2006, 10, -4 }, { -9154, 10, -4 }, { 2063, 10, -4 }, { -10182, 10, -4 }, { 1035, 10, -4 }, { -5087, 10, -4 }, { 7418, 10, -4 }, { -2111, 10, -3 }, { -562, 10, -4 }, { -205, 10, -4 }, { 2634, 10, -4 }, { -12269, 10, -4 }, { -2345, 10, -3 }, { -16216, 10, -4 }, { -23217, 10, -4 }, { -2542, 10, -3 }, { -463, 10, -3 }, { 11764, 10, -4 }, { 19528, 10, -4 }, { 26622, 10, -4 }, { -2229, 10, -4 }, { -10864, 10, -4 }, { -35, 10, -2 }, { -16859, 10, -4 }, { 7946, 10, -4 }, { -5774, 10, -4 }, { -13005, 10, -4 }, { 6876, 10, -4 }, { 5223, 10, -4 }, { 13019, 10, -4 }, { -2932, 10, -4 }, { 12149, 10, -4 }, { -25518, 10, -4 }, { -13028, 10, -4 }, { -29117, 10, -4 }, { -2183, 10, -4 }, { -5807, 10, -4 }, { 10262, 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 "0189CFC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1191423, 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 { 71134, 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 { "10 15 14476961169083723204", "10165383 225 16225764100334538473", "10554248 39 17530976782813899910", "10674148 151 18413389835601479841", "11135926 11 18262233322972924103", "11443803 9 18197224638263700433", "11991303 11 15719686449192615731", "12128747 34 13046210655091292784", "12838863 1 18186516592929607250", "13165053 103 18114181912723465963", "13914758 101 18334576815809230024", "14068700 675 18411420617764300101", "14279260 333 18040990696627339318", "15142383 8 14273454791377054348", "15183329 4 16732982024987723564", "15328829 1 18335409163128152730", "15461852 350 18343869905641491684", "20105231 36 18188778379487047267", "21344244 246 17894908494939460146", "23559900 14 17489297611938994161", "23569917 315 18041005033423963658", "23576562 1 14707788323239262871", "2838139 119 16805042917360478069", "335352 9 17676212364748601742", "3383291 50 17967818262360389906", "4015057 19 18187932841010560844", "4353968 344 17968651618911834476", "5104073 3 15481843272843910766", "5326457 24 18130792205167211582", "59755656 520 17312823796953057115", "6086070 43 16443350918114131528", "77296 10 18130792205472822398", "9862886 166 17203891876800495183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63957, 10, -2 }, { 2223, 10, -2 }, { 235, 10, -2 }, { 199, 10, -2 }, { 27, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { -917, 10, -2 }, { -136, 10, -2 }, { -128, 10, -2 }, { -36, 10, -2 }, { -117, 10, -2 }, { -47, 10, -2 }, { -206, 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 { 1354821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3608, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 92, 39, 73, 7, 120, 70, 22, 101, 75, 119, 110, 49, 47, 19, 112, 103, 109, 6, 37, 76, 33, 41, 102, 100, 21, 87, 88, 10, 48, 35, 36, 117, 8, 69, 91, 83, 44, 95, 29, 66, 11, 80, 56, 64, 114, 43, 68, 57, 23, 93, 31, 20, 90, 82, 105, 67, 74, 51, 12, 45, 78, 18, 26, 30, 97, 99, 38, 106, 71, 96, 46, 24, 118, 25, 3, 113, 17, 94, 27, 42, 108, 72, 4, 63, 65, 32, 107, 2, 60, 81, 122, 85, 61, 58, 5, 28, 55, 98, 34, 14, 40, 115, 9, 15, 50, 79, 16, 53, 62, 121, 111, 89, 104, 59, 13, 116, 77, 52, 84, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.38", "10 0.64", "11 0.87", "12 -0.12", "13 0.65", "14 0.21", "15 0.62", "16 -0.14", "17 0.3", "18 0.5", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.28", "34 0.45", "4 -0.36", "41 0.4", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.96", "7 -0.87", "8 -0.47", "9 -0.49" } }, { 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 { 88, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "1 9 donor", "6 16 20 21 23 24 25 rings", "6 22 26 27 28 29 30 rings", "6 6 7 10 11 12 14 rings", "6 8 9 12 14 15 18 rings" } } }, count { heavy-atom 33, 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 8 } } }