PC-Compound ::= { id { id cid 69703786 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 9, 24, 11, 15, 44, 23, 25, 20, 28, 15, 24, 9, 10, 11, 34, 15, 35, 13, 14, 12, 18, 19, 16, 36, 17, 37, 20, 38, 20, 39, 21, 40, 22, 41, 23, 42, 23, 43, 26, 27, 45, 46, 47, 48, 49, 29, 30, 50, 51, 52, 31, 53, 32, 54, 33, 55, 33, 56, 57 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 15, below 35, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 42843, 10, -4 }, { 17691, 10, -4 }, { 48075, 10, -4 }, { -40798, 10, -4 }, { 211, 10, -2 }, { 59114, 10, -4 }, { 55789, 10, -4 }, { 24551, 10, -4 }, { 3883, 10, -3 }, { 23631, 10, -4 }, { 14306, 10, -4 }, { -279, 10, -4 }, { 20233, 10, -4 }, { 26178, 10, -4 }, { 49723, 10, -4 }, { 19387, 10, -4 }, { 25331, 10, -4 }, { -8911, 10, -4 }, { -5264, 10, -4 }, { 21936, 10, -4 }, { -22527, 10, -4 }, { -18878, 10, -4 }, { -2751, 10, -3 }, { 51375, 10, -4 }, { -49054, 10, -4 }, { 54693, 10, -4 }, { -6329, 10, -3 }, { 1758, 10, -3 }, { -68249, 10, -4 }, { -71565, 10, -4 }, { -81484, 10, -4 }, { -84798, 10, -4 }, { -89757, 10, -4 }, { 22047, 10, -4 }, { 38521, 10, -4 }, { 18391, 10, -4 }, { 28779, 10, -4 }, { 16741, 10, -4 }, { 27314, 10, -4 }, { -5187, 10, -4 }, { 1094, 10, -4 }, { -28622, 10, -4 }, { -22714, 10, -4 }, { 55182, 10, -4 }, { -46013, 10, -4 }, { -48546, 10, -4 }, { 45571, 10, -4 }, { 61498, 10, -4 }, { 59638, 10, -4 }, { 17374, 10, -4 }, { 25128, 10, -4 }, { 7529, 10, -4 }, { -61897, 10, -4 }, { -67817, 10, -4 }, { -85344, 10, -4 }, { -9124, 10, -3 }, { -10006, 10, -3 } }, y { { 11729, 10, -4 }, { 24563, 10, -4 }, { 8352, 10, -4 }, { 4267, 10, -4 }, { -48614, 10, -4 }, { -85, 10, -4 }, { 30747, 10, -4 }, { 7045, 10, -4 }, { 12875, 10, -4 }, { -789, 10, -3 }, { 15375, 10, -4 }, { 12446, 10, -4 }, { -12403, 10, -4 }, { -17063, 10, -4 }, { 6271, 10, -4 }, { -26088, 10, -4 }, { -30747, 10, -4 }, { 14879, 10, -4 }, { 7267, 10, -4 }, { -3526, 10, -3 }, { 1213, 10, -3 }, { 452, 10, -3 }, { 695, 10, -3 }, { 21399, 10, -4 }, { 6991, 10, -4 }, { 18935, 10, -4 }, { 3707, 10, -4 }, { -52534, 10, -4 }, { -912, 10, -3 }, { 13484, 10, -4 }, { -12169, 10, -4 }, { 10435, 10, -4 }, { -2391, 10, -4 }, { 858, 10, -3 }, { 23472, 10, -4 }, { -5479, 10, -4 }, { -13701, 10, -4 }, { -28904, 10, -4 }, { -37845, 10, -4 }, { 18852, 10, -4 }, { 5396, 10, -4 }, { 14231, 10, -4 }, { 518, 10, -4 }, { 4118, 10, -4 }, { 876, 10, -4 }, { 17609, 10, -4 }, { 19281, 10, -4 }, { 2673, 10, -3 }, { 9246, 10, -4 }, { -63479, 10, -4 }, { -49353, 10, -4 }, { -49101, 10, -4 }, { -16832, 10, -4 }, { 23507, 10, -4 }, { -22157, 10, -4 }, { 18045, 10, -4 }, { -4766, 10, -4 } }, z { { -8084, 10, -4 }, { -8124, 10, -4 }, { 2717, 10, -3 }, { 447, 10, -3 }, { -3213, 10, -4 }, { 9247, 10, -4 }, { -5985, 10, -4 }, { 7186, 10, -4 }, { 5589, 10, -4 }, { 4399, 10, -4 }, { -68, 10, -3 }, { 685, 10, -4 }, { -8355, 10, -4 }, { 14594, 10, -4 }, { 13861, 10, -4 }, { -10914, 10, -4 }, { 12036, 10, -4 }, { -9997, 10, -4 }, { 12641, 10, -4 }, { -719, 10, -4 }, { -8727, 10, -4 }, { 13912, 10, -4 }, { 3227, 10, -4 }, { -12531, 10, -4 }, { -6844, 10, -4 }, { -26937, 10, -4 }, { -3424, 10, -4 }, { -16474, 10, -4 }, { -5761, 10, -4 }, { 2097, 10, -4 }, { -2576, 10, -4 }, { 5284, 10, -4 }, { 2946, 10, -4 }, { 17774, 10, -4 }, { 8483, 10, -4 }, { -16521, 10, -4 }, { 24593, 10, -4 }, { -21049, 10, -4 }, { 20021, 10, -4 }, { -19404, 10, -4 }, { 2123, 10, -3 }, { -17447, 10, -4 }, { 23258, 10, -4 }, { 32442, 10, -4 }, { -15443, 10, -4 }, { -96, 10, -2 }, { -32948, 10, -4 }, { -30478, 10, -4 }, { -27992, 10, -4 }, { -16661, 10, -4 }, { -23746, 10, -4 }, { -1915, 10, -3 }, { -10036, 10, -4 }, { 3991, 10, -4 }, { -439, 10, -3 }, { 9591, 10, -4 }, { 5429, 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 "0427986A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1029567, 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 { 5081, 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 { "10050765 1 18194403291088852605", "10258939 38 18040985207854658169", "10319688 140 18339367348731864382", "10906281 52 17822306702922907209", "11135926 11 18341315752445676351", "11181472 205 18268436746641011777", "11421498 54 18060420179655554664", "11719270 70 18411697703252110154", "13150687 139 18189351185920356212", "13533116 47 18272650100571898507", "1361 2 18410293584555439883", "1361 4 18411138040093850019", "13692114 37 18269263724290101642", "13835254 42 18336829672228146549", "14114211 68 18340781398384485782", "14118638 360 18272934882863831241", "14675020 138 18129928062178893298", "14863182 85 18411412887513295798", "15119646 104 18334855013620398865", "15183329 4 18341896291023416625", "15484559 13 18260555541359543214", "1577012 14 18202287962597819977", "15840311 113 13118003331367214780", "17492 89 18126281931192096699", "18365409 1 18124318469496486702", "1979834 28 18339913844833613208", "20771845 140 18272922809425763250", "20771845 171 18113627776743698246", "21285901 2 17895189965990085189", "21344244 246 18269001887001205422", "22149856 69 18411984620664821041", "22224240 67 18271516581161152760", "22956985 138 18049434847804307410", "24771750 20 17534921967805242957", "249057 3 11314312732920161705", "255183 451 18054233133279405038", "3178227 256 18340194263723636128", "4073 2 18187652431760038307", "4112364 45 14346371163276738942", "4340502 62 18201993343823249297", "46194498 28 18188487965168799231", "57359948 33 18040715819253068269", "6081469 158 14201388366781033328", "6441014 3 17044859318746996431", "70251023 43 18123475977407346570", "9831232 110 18194119612756807751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63804, 10, -2 }, { 2092, 10, -2 }, { 435, 10, -2 }, { 169, 10, -2 }, { 5421, 10, -2 }, { 786, 10, -2 }, { -3, 10, -2 }, { -66, 10, -1 }, { -36, 10, -2 }, { -787, 10, -2 }, { -211, 10, -2 }, { -318, 10, -2 }, { -19, 10, -2 }, { -118, 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 { 1368291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3498, 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, 38, 64, 46, 28, 66, 31, 50, 79, 58, 40, 61, 12, 30, 70, 78, 9, 15, 34, 33, 17, 77, 29, 74, 41, 80, 35, 24, 72, 21, 49, 2, 23, 13, 22, 18, 83, 4, 71, 63, 16, 53, 19, 54, 44, 43, 42, 7, 73, 69, 37, 68, 81, 62, 51, 59, 39, 82, 25, 3, 57, 6, 65, 56, 26, 47, 11, 48, 14, 45, 5, 8, 75, 55, 32, 27, 36, 67, 60, 76, 20, 10, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "47", "1 -0.43", "10 -0.14", "11 0.42", "12 0.09", "13 -0.15", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 0.66", "25 0.42", "26 0.06", "27 -0.14", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.57", "7 -0.57", "8 0.2", "9 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 6 15 anion", "6 10 13 14 16 17 20 rings", "6 12 18 19 21 22 23 rings", "6 27 29 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }