PC-Compound ::= { id { id cid 49837913 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 14, 52, 14, 16, 24, 34, 11, 16, 45, 17, 18, 19, 15, 17, 22, 27, 10, 11, 35, 36, 12, 13, 37, 14, 38, 39, 40, 44, 41, 42, 43, 16, 19, 21, 20, 23, 46, 22, 25, 24, 26, 28, 27, 47, 30, 29, 48, 31, 49, 50, 32, 51, 32, 53, 33, 54, 33, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 9, bottom 14, below 38, parity clockwise, 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, 58, 59, 60 }, conformers { { x { { -50995, 10, -4 }, { -68418, 10, -4 }, { -23464, 10, -4 }, { 1513, 10, -4 }, { -33504, 10, -4 }, { 12225, 10, -4 }, { -7499, 10, -4 }, { 5362, 10, -3 }, { -5198, 10, -3 }, { -49451, 10, -4 }, { -47124, 10, -4 }, { -5406, 10, -3 }, { -56471, 10, -4 }, { -56661, 10, -4 }, { -9229, 10, -4 }, { -22645, 10, -4 }, { 5531, 10, -4 }, { 26034, 10, -4 }, { 2866, 10, -4 }, { 32758, 10, -4 }, { 12137, 10, -4 }, { 46745, 10, -4 }, { 33091, 10, -4 }, { 9935, 10, -4 }, { 25902, 10, -4 }, { 20813, 10, -4 }, { 46753, 10, -4 }, { 5342, 10, -3 }, { 3283, 10, -3 }, { 16408, 10, -4 }, { 27287, 10, -4 }, { 46606, 10, -4 }, { 25086, 10, -4 }, { -6, 10, -3 }, { -62689, 10, -4 }, { -46938, 10, -4 }, { -38676, 10, -4 }, { -47284, 10, -4 }, { -51741, 10, -4 }, { -49034, 10, -4 }, { -51487, 10, -4 }, { -56158, 10, -4 }, { -66996, 10, -4 }, { -6486, 10, -3 }, { -31826, 10, -4 }, { 5423, 10, -4 }, { 28275, 10, -4 }, { 15214, 10, -4 }, { 22575, 10, -4 }, { 52788, 10, -4 }, { 64213, 10, -4 }, { -57416, 10, -4 }, { 27515, 10, -4 }, { 15218, 10, -4 }, { 34018, 10, -4 }, { 52094, 10, -4 }, { 30129, 10, -4 }, { -7084, 10, -4 }, { 9333, 10, -4 }, { -4569, 10, -4 } }, y { { 15028, 10, -4 }, { 1116, 10, -4 }, { -22711, 10, -4 }, { 3394, 10, -3 }, { -4507, 10, -4 }, { -318, 10, -3 }, { 5545, 10, -4 }, { -7033, 10, -4 }, { -17976, 10, -4 }, { -13434, 10, -4 }, { -8768, 10, -4 }, { -23515, 10, -4 }, { -14, 10, -4 }, { 2743, 10, -4 }, { -6312, 10, -4 }, { -11953, 10, -4 }, { 7137, 10, -4 }, { -4779, 10, -4 }, { -11909, 10, -4 }, { -15812, 10, -4 }, { 18395, 10, -4 }, { -16549, 10, -4 }, { 5042, 10, -4 }, { 31403, 10, -4 }, { -25926, 10, -4 }, { 16102, 10, -4 }, { 3454, 10, -4 }, { -27512, 10, -4 }, { -36778, 10, -4 }, { 42119, 10, -4 }, { 26817, 10, -4 }, { -37569, 10, -4 }, { 39826, 10, -4 }, { 47572, 10, -4 }, { -2003, 10, -3 }, { -27664, 10, -4 }, { -11972, 10, -4 }, { -14623, 10, -4 }, { -20011, 10, -4 }, { -33135, 10, -4 }, { 8133, 10, -4 }, { 2643, 10, -4 }, { -347, 10, -4 }, { -25222, 10, -4 }, { 4223, 10, -4 }, { -20957, 10, -4 }, { 13653, 10, -4 }, { -25638, 10, -4 }, { 6071, 10, -4 }, { 1079, 10, -3 }, { -28364, 10, -4 }, { 22148, 10, -4 }, { -44538, 10, -4 }, { 52489, 10, -4 }, { 25035, 10, -4 }, { -45991, 10, -4 }, { 48162, 10, -4 }, { 4773, 10, -3 }, { 51853, 10, -4 }, { 53557, 10, -4 } }, z { { -9934, 10, -4 }, { -13696, 10, -4 }, { -16211, 10, -4 }, { -8684, 10, -4 }, { -5926, 10, -4 }, { -5965, 10, -4 }, { -671, 10, -4 }, { -9964, 10, -4 }, { 3461, 10, -4 }, { 18016, 10, -4 }, { -7835, 10, -4 }, { 28518, 10, -4 }, { 20408, 10, -4 }, { -1061, 10, -3 }, { -7364, 10, -4 }, { -10343, 10, -4 }, { 7, 10, -4 }, { -7115, 10, -4 }, { -10752, 10, -4 }, { -1689, 10, -4 }, { 6265, 10, -4 }, { -3371, 10, -4 }, { -13914, 10, -4 }, { 1738, 10, -4 }, { 525, 10, -3 }, { 16944, 10, -4 }, { -1505, 10, -3 }, { 2022, 10, -4 }, { 10541, 10, -4 }, { 789, 10, -3 }, { 23096, 10, -4 }, { 8923, 10, -4 }, { 18569, 10, -4 }, { -12552, 10, -4 }, { 2159, 10, -4 }, { 2233, 10, -4 }, { 19471, 10, -4 }, { -17133, 10, -4 }, { 38631, 10, -4 }, { 27072, 10, -4 }, { 15109, 10, -4 }, { 31038, 10, -4 }, { 17402, 10, -4 }, { 27889, 10, -4 }, { -1001, 10, -4 }, { -16115, 10, -4 }, { -18428, 10, -4 }, { 7097, 10, -4 }, { 20754, 10, -4 }, { -20293, 10, -4 }, { 895, 10, -4 }, { -12004, 10, -4 }, { 15965, 10, -4 }, { 4954, 10, -4 }, { 31431, 10, -4 }, { 13034, 10, -4 }, { 23372, 10, -4 }, { -20953, 10, -4 }, { -16218, 10, -4 }, { -4563, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02F8775900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1143395, 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 { 66064, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "10673678 19 17630023985388368348", "11421498 54 18342729759085671298", "11456790 92 18339072826709553897", "12166972 35 18040727961209781763", "12788726 201 18265610077853939854", "13009979 54 18121503720600317418", "13583140 156 18341610387561124367", "13590594 115 18261103110407778705", "14068700 675 17895205449616329241", "14739800 52 16299521448210307329", "14950920 106 18191000363009828403", "19319366 153 18341890750241668990", "20642791 105 17907875238051043188", "21033648 29 18272094838710170173", "22182313 1 18266765547962061685", "23559900 14 17989207028112366047", "244849 19 18200312117909809555", "3411729 13 17605293791394478968", "376196 1 16883864496779961408", "394071 54 17895197675577596810", "4058900 60 17903361403480358736", "4073 2 17418365905049983851", "42626532 9 18059848485438790921", "4409770 3 17834685172216044252", "5895379 119 14997655799369266945", "6086070 43 18260562138381798519", "79837 15 17110162071329491808", "9841814 1 18187079546930004446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6563, 10, -1 }, { 1389, 10, -2 }, { 55, 10, -1 }, { 207, 10, -2 }, { 1977, 10, -2 }, { 494, 10, -2 }, { -111, 10, -2 }, { -1078, 10, -2 }, { -107, 10, -2 }, { -66, 10, -1 }, { -199, 10, -2 }, { 172, 10, -2 }, { 33, 10, -2 }, { 182, 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 { 1432312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 97, 74, 62, 38, 93, 60, 91, 114, 39, 123, 16, 32, 100, 90, 109, 76, 58, 14, 11, 85, 56, 48, 52, 9, 113, 117, 63, 81, 104, 64, 47, 7, 111, 80, 108, 42, 77, 78, 120, 66, 116, 88, 27, 37, 41, 96, 5, 112, 35, 87, 1, 10, 71, 125, 59, 57, 102, 119, 82, 40, 29, 103, 118, 13, 121, 17, 46, 22, 31, 70, 36, 72, 25, 54, 92, 89, 69, 79, 95, 86, 4, 24, 84, 122, 45, 18, 73, 55, 67, 101, 98, 105, 110, 28, 6, 19, 61, 68, 51, 49, 107, 12, 65, 99, 23, 3, 50, 115, 8, 43, 21, 30, 53, 124, 126, 44, 33, 75, 34, 83, 106, 26, 94, 20, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.65", "11 0.36", "14 0.66", "15 0.14", "16 0.72", "17 0.13", "18 -0.02", "19 -0.3", "2 -0.57", "21 0.05", "22 0.31", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.5", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.33", "7 -0.57", "8 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "3 1 2 14 anion", "3 10 12 13 hydrophobe", "3 6 7 17 cation", "5 6 7 15 17 19 rings", "6 20 22 25 28 29 32 rings", "6 21 24 26 30 31 33 rings", "6 8 18 20 22 23 27 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }