PC-Compounds ::= { { id { id cid 68855413 }, 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 }, element { o, o, 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 8, 13, 26, 27, 10, 15, 18, 10, 14, 12, 14, 7, 8, 28, 29, 9, 30, 31, 32, 33, 16, 34, 35, 11, 12, 17, 19, 14, 36, 37, 20, 21, 38, 39, 40, 22, 41, 42, 43, 44, 23, 45, 24, 46, 25, 47, 23, 48, 49, 26, 50, 26, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -30365, 10, -4 }, { 33162, 10, -4 }, { 24495, 10, -4 }, { 133, 10, -3 }, { -10009, 10, -4 }, { -50639, 10, -4 }, { -64264, 10, -4 }, { -42828, 10, -4 }, { -72211, 10, -4 }, { 12769, 10, -4 }, { 13613, 10, -4 }, { 1591, 10, -4 }, { -22498, 10, -4 }, { -9511, 10, -4 }, { 26693, 10, -4 }, { -85919, 10, -4 }, { 25683, 10, -4 }, { 34013, 10, -4 }, { 2037, 10, -4 }, { 20501, 10, -4 }, { 35055, 10, -4 }, { 25839, 10, -4 }, { 14001, 10, -4 }, { 22674, 10, -4 }, { 37228, 10, -4 }, { 31038, 10, -4 }, { 26521, 10, -4 }, { -44773, 10, -4 }, { -51878, 10, -4 }, { -629, 10, -2 }, { -69947, 10, -4 }, { -41097, 10, -4 }, { -48458, 10, -4 }, { -66696, 10, -4 }, { -73458, 10, -4 }, { -27802, 10, -4 }, { -20603, 10, -4 }, { -91816, 10, -4 }, { -85036, 10, -4 }, { -91422, 10, -4 }, { 35077, 10, -4 }, { 32696, 10, -4 }, { 44368, 10, -4 }, { 32638, 10, -4 }, { -7091, 10, -4 }, { 14012, 10, -4 }, { 40002, 10, -4 }, { 3513, 10, -3 }, { 14032, 10, -4 }, { 17571, 10, -4 }, { 43731, 10, -4 }, { 29333, 10, -4 }, { 15633, 10, -4 }, { 29877, 10, -4 } }, y { { 4086, 10, -4 }, { -48866, 10, -4 }, { 4176, 10, -4 }, { 7096, 10, -4 }, { 25977, 10, -4 }, { -6795, 10, -4 }, { -11983, 10, -4 }, { -66, 10, -3 }, { -17743, 10, -4 }, { 11753, 10, -4 }, { 23365, 10, -4 }, { 30347, 10, -4 }, { 978, 10, -3 }, { 14591, 10, -4 }, { -9344, 10, -4 }, { -2261, 10, -3 }, { 28029, 10, -4 }, { 10283, 10, -4 }, { 42018, 10, -4 }, { -14546, 10, -4 }, { -17426, 10, -4 }, { 39721, 10, -4 }, { 46721, 10, -4 }, { -27826, 10, -4 }, { -30708, 10, -4 }, { -35907, 10, -4 }, { -5353, 10, -3 }, { -14922, 10, -4 }, { 704, 10, -4 }, { -19693, 10, -4 }, { -3808, 10, -4 }, { -8191, 10, -4 }, { 7683, 10, -4 }, { -26083, 10, -4 }, { -10113, 10, -4 }, { 18246, 10, -4 }, { 2294, 10, -4 }, { -14416, 10, -4 }, { -30475, 10, -4 }, { -26701, 10, -4 }, { 22709, 10, -4 }, { 21128, 10, -4 }, { 8662, 10, -4 }, { 6211, 10, -4 }, { 47681, 10, -4 }, { -8429, 10, -4 }, { -13906, 10, -4 }, { 43327, 10, -4 }, { 55851, 10, -4 }, { -31214, 10, -4 }, { -36969, 10, -4 }, { -64025, 10, -4 }, { -53263, 10, -4 }, { -48148, 10, -4 } }, z { { -441, 10, -3 }, { 5964, 10, -4 }, { -8666, 10, -4 }, { -11583, 10, -4 }, { -1805, 10, -4 }, { 222, 10, -3 }, { -2324, 10, -4 }, { -9313, 10, -4 }, { 9391, 10, -4 }, { -6226, 10, -4 }, { 1404, 10, -4 }, { 3401, 10, -4 }, { -14788, 10, -4 }, { -9013, 10, -4 }, { -4945, 10, -4 }, { 4968, 10, -4 }, { 6895, 10, -4 }, { -18037, 10, -4 }, { 10987, 10, -4 }, { 6421, 10, -4 }, { -12647, 10, -4 }, { 14435, 10, -4 }, { 16481, 10, -4 }, { 10086, 10, -4 }, { -8983, 10, -4 }, { 2385, 10, -4 }, { 17701, 10, -4 }, { 6684, 10, -4 }, { 10134, 10, -4 }, { -10004, 10, -4 }, { -6929, 10, -4 }, { -1709, 10, -3 }, { -1366, 10, -3 }, { 13886, 10, -4 }, { 17163, 10, -4 }, { -19302, 10, -4 }, { -22571, 10, -4 }, { 736, 10, -4 }, { -2594, 10, -4 }, { 13499, 10, -4 }, { 5718, 10, -4 }, { -18983, 10, -4 }, { -14821, 10, -4 }, { -28125, 10, -4 }, { 12739, 10, -4 }, { 12635, 10, -4 }, { -21643, 10, -4 }, { 1874, 10, -3 }, { 22366, 10, -4 }, { 19037, 10, -4 }, { -15032, 10, -4 }, { 19051, 10, -4 }, { 16539, 10, -4 }, { 26631, 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 "041AA67500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 99183, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40768, 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 { "10074138 170 17335610917329493425", "114674 6 18336263556402721347", "12107183 9 18128831750893011993", "12788726 201 17836939905750543452", "13008946 335 17696463357859582304", "13140716 1 18053647351295356772", "13533116 47 18339648949232524547", "13631057 29 18264498278440657966", "13955234 65 18270113647236905529", "14863182 85 18190739941013333892", "15475509 35 18335986449940630615", "17909252 39 18334859411609043987", "19319366 153 18336833103737146430", "20505436 4 17272012253339859093", "20775438 99 18191010408727927707", "21796203 349 18343868796569966046", "23845131 108 17620747727559611633", "3178227 256 18269552913439636280", "3421961 26 18412543232421412357", "345986 75 17988928851607280817", "4073 2 17979921833099809963", "5309563 4 18340771416807026167", "57527585 21 15723098101046097054", "6697151 62 18199446815544870533", "6700243 42 16588014703001386647", "79837 15 17331945635124910233", "86090 222 17895197748813964083", "9831232 110 18114464578608390375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 1332, 10, -2 }, { 764, 10, -2 }, { 156, 10, -2 }, { 4846, 10, -2 }, { 292, 10, -2 }, { 3, 10, -2 }, { 1489, 10, -2 }, { 15, 10, -1 }, { -1151, 10, -2 }, { 549, 10, -2 }, { -104, 10, -2 }, { -12, 10, -2 }, { 105, 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 { 1117966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2964, 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 { 3, 56, 43, 46, 21, 28, 78, 22, 77, 81, 5, 15, 74, 39, 64, 12, 38, 47, 52, 53, 65, 61, 7, 36, 9, 79, 27, 26, 18, 57, 30, 20, 50, 71, 59, 70, 2, 40, 66, 42, 55, 68, 49, 17, 34, 23, 8, 69, 10, 19, 83, 13, 63, 41, 37, 54, 24, 67, 45, 1, 75, 76, 6, 48, 60, 62, 16, 72, 51, 32, 4, 80, 25, 33, 29, 58, 31, 14, 44, 73, 11, 35, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.41", "12 0.31", "13 0.42", "14 0.48", "15 0.1", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.57", "4 -0.62", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "8 0.28" } }, { 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 { 9, 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 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 3 4 10 cation", "3 4 5 14 cation", "6 11 12 17 19 22 23 rings", "6 15 20 21 24 25 26 rings", "6 4 5 10 11 12 14 rings" } } }, count { heavy-atom 27, 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 } } }