PC-Compounds ::= { { id { id cid 9934458 }, 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 }, element { s, s, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 25, 26, 26, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 11, 14, 12, 16, 24, 29, 29, 29, 22, 30, 31, 48, 31, 13, 14, 12, 13, 32, 33, 23, 15, 18, 19, 20, 26, 20, 22, 28, 24, 34, 25, 35, 36, 24, 25, 29, 27, 37, 38, 39, 40, 27, 41, 42, 43, 44, 45, 31, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 942, 10, -3 }, { 44109, 10, -4 }, { -28793, 10, -4 }, { -64452, 10, -4 }, { -56498, 10, -4 }, { -53913, 10, -4 }, { 26587, 10, -4 }, { -465, 10, -3 }, { 1482, 10, -3 }, { -205, 10, -3 }, { 18812, 10, -4 }, { 32993, 10, -4 }, { 11057, 10, -4 }, { -4048, 10, -4 }, { -16542, 10, -4 }, { 38853, 10, -4 }, { 35657, 10, -4 }, { -16679, 10, -4 }, { -28478, 10, -4 }, { 39762, 10, -4 }, { -40692, 10, -4 }, { 30656, 10, -4 }, { 15512, 10, -4 }, { -28754, 10, -4 }, { -40554, 10, -4 }, { 33875, 10, -4 }, { 29767, 10, -4 }, { 36667, 10, -4 }, { -53621, 10, -4 }, { 12963, 10, -4 }, { 8216, 10, -4 }, { 35911, 10, -4 }, { 34772, 10, -4 }, { -7739, 10, -4 }, { -28626, 10, -4 }, { 43741, 10, -4 }, { 18688, 10, -4 }, { 23896, 10, -4 }, { 7437, 10, -4 }, { -49748, 10, -4 }, { 33112, 10, -4 }, { 25963, 10, -4 }, { 43117, 10, -4 }, { 26741, 10, -4 }, { 40924, 10, -4 }, { 12239, 10, -4 }, { 6554, 10, -4 }, { -8008, 10, -4 } }, y { { -16905, 10, -4 }, { -24612, 10, -4 }, { 17084, 10, -4 }, { -3595, 10, -4 }, { 10993, 10, -4 }, { 13903, 10, -4 }, { 32073, 10, -4 }, { 49698, 10, -4 }, { 54289, 10, -4 }, { -36084, 10, -4 }, { -30726, 10, -4 }, { -31467, 10, -4 }, { -39813, 10, -4 }, { -24182, 10, -4 }, { -16977, 10, -4 }, { -753, 10, -3 }, { 13549, 10, -4 }, { -3161, 10, -4 }, { -23822, 10, -4 }, { 22, 10, -3 }, { -3031, 10, -4 }, { 19077, 10, -4 }, { -52951, 10, -4 }, { 3811, 10, -4 }, { -16847, 10, -4 }, { -2057, 10, -4 }, { 11272, 10, -4 }, { 21752, 10, -4 }, { 4394, 10, -4 }, { 34486, 10, -4 }, { 4716, 10, -3 }, { -41917, 10, -4 }, { -26439, 10, -4 }, { 2797, 10, -4 }, { -3459, 10, -3 }, { -3999, 10, -4 }, { -59404, 10, -4 }, { -51791, 10, -4 }, { -58067, 10, -4 }, { -22353, 10, -4 }, { -7992, 10, -4 }, { 15455, 10, -4 }, { 30439, 10, -4 }, { 25196, 10, -4 }, { 16062, 10, -4 }, { 35653, 10, -4 }, { 26278, 10, -4 }, { 57932, 10, -4 } }, z { { 9174, 10, -4 }, { -3377, 10, -4 }, { 4463, 10, -4 }, { -2423, 10, -4 }, { 11517, 10, -4 }, { -9878, 10, -4 }, { -4672, 10, -4 }, { -5066, 10, -4 }, { 5824, 10, -4 }, { -3821, 10, -4 }, { 5317, 10, -4 }, { 9375, 10, -4 }, { -1573, 10, -4 }, { 1408, 10, -4 }, { 105, 10, -3 }, { -3714, 10, -4 }, { 7549, 10, -4 }, { 2973, 10, -4 }, { -1246, 10, -4 }, { 7814, 10, -4 }, { 31, 10, -3 }, { -4244, 10, -4 }, { -6649, 10, -4 }, { 2602, 10, -4 }, { -1613, 10, -4 }, { -15506, 10, -4 }, { -15772, 10, -4 }, { 19984, 10, -4 }, { -91, 10, -4 }, { -8132, 10, -4 }, { -1583, 10, -4 }, { 109, 10, -2 }, { 18942, 10, -4 }, { 4535, 10, -4 }, { -2747, 10, -4 }, { 17013, 10, -4 }, { 1602, 10, -4 }, { -13588, 10, -4 }, { -11987, 10, -4 }, { -3406, 10, -4 }, { -24582, 10, -4 }, { -25051, 10, -4 }, { 18299, 10, -4 }, { 23069, 10, -4 }, { 28319, 10, -4 }, { -18993, 10, -4 }, { -4689, 10, -4 }, { -924, 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 "0097967A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681721, 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 { 4066, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 18123459751532475608", "12925494 130 18337671894113667297", "12978246 48 18120935276417633224", "1361 2 18410289255022176883", "13965767 371 17824808182581444980", "14790565 3 18123476244085962387", "15082195 135 18266722757972738919", "15320467 1 18410293622587659620", "15322535 138 17618499226048720313", "15483637 11 17688873029824212796", "16992727 255 17899156059736430124", "18681886 176 18412258433209333530", "19930381 70 18408885169819730685", "21344244 78 17753589275066007330", "22113638 7 18266170820030146936", "23559900 14 18199761382553422292", "474 4 18113905948221281411", "4760202 170 18264755599091378725", "513532 50 18273502265007140182", "5776283 40 17759828200848185244", "653340 110 17978500945964398096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59398, 10, -2 }, { 1071, 10, -2 }, { 742, 10, -2 }, { 117, 10, -2 }, { 1673, 10, -2 }, { 443, 10, -2 }, { -9, 10, -2 }, { 119, 10, -2 }, { -26, 10, -2 }, { -559, 10, -2 }, { 59, 10, -2 }, { -111, 10, -2 }, { 4, 10, -1 }, { 14, 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 { 1256694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3391, 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, 51, 42, 58, 46, 50, 56, 25, 77, 38, 9, 45, 5, 83, 53, 70, 39, 37, 4, 20, 31, 75, 82, 27, 21, 36, 79, 32, 63, 69, 26, 60, 68, 76, 6, 67, 16, 59, 30, 23, 10, 7, 40, 49, 73, 78, 19, 72, 47, 33, 62, 14, 48, 28, 43, 13, 15, 52, 18, 29, 41, 35, 81, 61, 65, 8, 64, 22, 80, 12, 55, 44, 34, 71, 66, 2, 17, 24, 74, 11, 3, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.57", "11 -0.14", "12 0.41", "13 0.05", "14 0.33", "15 0.05", "16 0.1", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 0.08", "23 0.18", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 1.16", "3 -0.19", "30 0.34", "31 0.66", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "48 0.5", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.65", "9 -0.57" } }, { 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 { "8", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 31 anion", "5 1 10 11 13 14 rings", "6 15 18 19 21 24 25 rings", "6 16 17 20 22 26 27 rings" } } }, count { heavy-atom 31, 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 } } }