PC-Compounds ::= { { id { id cid 46779863 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 21, 18, 22, 18, 23, 14, 42, 15, 43, 17, 44, 19, 45, 20, 46, 21, 47, 24, 48, 25, 16, 25, 39, 14, 23, 27, 15, 28, 16, 29, 21, 30, 18, 19, 31, 33, 20, 32, 22, 34, 35, 24, 36, 37, 38, 40, 41, 26, 49, 50, 51 }, order { 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, 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 } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 23, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 15, bottom 21, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 19, bottom 18, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 3, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 20, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 22, bottom 19, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 9, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 20, bottom 24, below 36, parity any, 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 }, conformers { { x { { -13484, 10, -4 }, { 34686, 10, -4 }, { 13117, 10, -4 }, { -482, 10, -3 }, { -31592, 10, -4 }, { 24674, 10, -4 }, { 19562, 10, -4 }, { 40162, 10, -4 }, { -35176, 10, -4 }, { 3699, 10, -3 }, { -42646, 10, -4 }, { -44563, 10, -4 }, { -7851, 10, -4 }, { -9897, 10, -4 }, { -24753, 10, -4 }, { -30495, 10, -4 }, { 32429, 10, -4 }, { 27002, 10, -4 }, { 3282, 10, -3 }, { 40568, 10, -4 }, { -2753, 10, -3 }, { 34783, 10, -4 }, { 6925, 10, -4 }, { 43014, 10, -4 }, { -4944, 10, -3 }, { -64484, 10, -4 }, { -12542, 10, -4 }, { -457, 10, -3 }, { -26032, 10, -4 }, { -25266, 10, -4 }, { 42689, 10, -4 }, { 37368, 10, -4 }, { 28318, 10, -4 }, { 51058, 10, -4 }, { -30373, 10, -4 }, { 24507, 10, -4 }, { 11777, 10, -4 }, { 782, 10, -3 }, { -51154, 10, -4 }, { 43405, 10, -4 }, { 53206, 10, -4 }, { -6248, 10, -4 }, { -41031, 10, -4 }, { 28422, 10, -4 }, { 14703, 10, -4 }, { 44033, 10, -4 }, { -36333, 10, -4 }, { 42395, 10, -4 }, { -68582, 10, -4 }, { -67892, 10, -4 }, { -68083, 10, -4 } }, y { { 1546, 10, -4 }, { 8851, 10, -4 }, { 1113, 10, -4 }, { 21696, 10, -4 }, { 21124, 10, -4 }, { -21084, 10, -4 }, { -21559, 10, -4 }, { -1609, 10, -3 }, { 10341, 10, -4 }, { 26165, 10, -4 }, { -1908, 10, -3 }, { -4438, 10, -4 }, { 12563, 10, -4 }, { 10637, 10, -4 }, { 8876, 10, -4 }, { -2434, 10, -4 }, { -13286, 10, -4 }, { 1033, 10, -4 }, { -19739, 10, -4 }, { -10562, 10, -4 }, { -242, 10, -4 }, { 3685, 10, -4 }, { 13264, 10, -4 }, { 13371, 10, -4 }, { -12628, 10, -4 }, { -13123, 10, -4 }, { 21897, 10, -4 }, { 1643, 10, -4 }, { 6826, 10, -4 }, { -11616, 10, -4 }, { -12928, 10, -4 }, { -29699, 10, -4 }, { 5409, 10, -4 }, { -10229, 10, -4 }, { -9368, 10, -4 }, { 3803, 10, -4 }, { 21747, 10, -4 }, { 14481, 10, -4 }, { 804, 10, -4 }, { 10207, 10, -4 }, { 1426, 10, -3 }, { 19855, 10, -4 }, { 19616, 10, -4 }, { -30056, 10, -4 }, { -26858, 10, -4 }, { -24999, 10, -4 }, { 8284, 10, -4 }, { 32171, 10, -4 }, { -2984, 10, -4 }, { -18468, 10, -4 }, { -18336, 10, -4 } }, z { { 18043, 10, -4 }, { 4774, 10, -4 }, { 10754, 10, -4 }, { -11675, 10, -4 }, { -4948, 10, -4 }, { 235, 10, -2 }, { -4357, 10, -4 }, { -21958, 10, -4 }, { 21615, 10, -4 }, { -16387, 10, -4 }, { -19474, 10, -4 }, { -1472, 10, -4 }, { 10797, 10, -4 }, { -4313, 10, -4 }, { -7643, 10, -4 }, { 971, 10, -4 }, { 14503, 10, -4 }, { 13965, 10, -4 }, { 635, 10, -4 }, { -8862, 10, -4 }, { 15896, 10, -4 }, { -8613, 10, -4 }, { 14553, 10, -4 }, { -17058, 10, -4 }, { -11532, 10, -4 }, { -11715, 10, -4 }, { 14156, 10, -4 }, { -7649, 10, -4 }, { -18335, 10, -4 }, { -2058, 10, -4 }, { 18386, 10, -4 }, { 1027, 10, -4 }, { 23943, 10, -4 }, { -565, 10, -3 }, { 21273, 10, -4 }, { -12479, 10, -4 }, { 9599, 10, -4 }, { 25416, 10, -4 }, { 4214, 10, -4 }, { -27524, 10, -4 }, { -13154, 10, -4 }, { -21116, 10, -4 }, { -6738, 10, -4 }, { 23587, 10, -4 }, { 2192, 10, -4 }, { -21513, 10, -4 }, { 31046, 10, -4 }, { -21797, 10, -4 }, { -11921, 10, -4 }, { -20626, 10, -4 }, { -2803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9CDD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 655797, 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 { 106719, 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 { "10498660 4 14996291300949024086", "10928967 22 18131631179736703271", "11796584 16 17916855959048955047", "12422481 6 13830139420956038733", "12596599 1 17845650348398038291", "12892183 10 16271917220994729859", "13150687 139 18266189512334936100", "13224815 77 18343017761816488482", "13533116 47 17489019478968786723", "13675066 3 15267059255240967665", "13965767 371 7853572366818733138", "14251757 17 16225760826862532109", "14251764 30 16199889292575412628", "14251764 38 13912313556255044575", "14840074 17 18341337773112378391", "15342816 4 18337942437496191770", "15664445 248 18197493133047115852", "173720 79 10665217160507108629", "17959699 21 14490181709559425141", "1813 80 18342449387804974317", "20281475 54 18059858328907454777", "20715895 44 13624072206815137095", "238 59 17968106308990185106", "2838139 119 12252444650042442327", "3472631 163 13840268104311168531", "474 4 7997694233325900617", "495365 180 15936402343122345714", "5104073 3 15841556245069668835", "59682541 52 17823395224441296015", "8509985 295 9295294945050529782", "960060 61 18334008415194066093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46552, 10, -2 }, { 1164, 10, -2 }, { 239, 10, -2 }, { 224, 10, -2 }, { 1002, 10, -2 }, { 26, 10, -2 }, { 39, 10, -2 }, { 535, 10, -2 }, { -532, 10, -2 }, { -64, 10, -2 }, { -73, 10, -2 }, { -114, 10, -2 }, { -2, 10, -2 }, { -212, 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 { 950657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 82, 91, 80, 49, 13, 96, 106, 41, 3, 20, 39, 44, 113, 8, 21, 52, 45, 101, 34, 75, 59, 9, 104, 81, 24, 64, 43, 5, 27, 116, 76, 19, 47, 74, 7, 38, 89, 108, 33, 56, 107, 50, 25, 87, 73, 86, 100, 83, 98, 109, 79, 63, 57, 65, 48, 112, 42, 61, 77, 85, 71, 26, 37, 22, 102, 95, 88, 32, 28, 67, 17, 15, 90, 60, 70, 2, 23, 11, 72, 55, 36, 69, 97, 68, 16, 92, 29, 14, 114, 18, 40, 51, 84, 6, 93, 35, 53, 117, 103, 31, 4, 62, 58, 99, 54, 115, 30, 66, 118, 78, 10, 105, 46, 110, 94, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.28", "16 0.3", "17 0.28", "18 0.56", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 13 14 15 16 21 rings", "6 2 17 18 19 20 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 8, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }