PC-Compounds ::= { { id { id cid 70298819 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 7, 10, 11, 18, 8, 15, 19, 14, 32, 14, 8, 14, 20, 9, 12, 13, 11, 21, 22, 23, 24, 16, 25, 17, 26, 16, 17, 27, 28, 29, 30, 31, 33, 34, 35 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 14, below 20, 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 }, conformers { { x { { 25854, 10, -4 }, { 43229, 10, -4 }, { 1127, 10, -3 }, { -51398, 10, -4 }, { 15739, 10, -4 }, { 726, 10, -4 }, { 11794, 10, -4 }, { 4534, 10, -4 }, { -9977, 10, -4 }, { 30785, 10, -4 }, { 44431, 10, -4 }, { -17048, 10, -4 }, { -16826, 10, -4 }, { 8679, 10, -4 }, { -37814, 10, -4 }, { -30966, 10, -4 }, { -30745, 10, -4 }, { 55718, 10, -4 }, { -57987, 10, -4 }, { 8927, 10, -4 }, { 24062, 10, -4 }, { 31505, 10, -4 }, { 51324, 10, -4 }, { 48371, 10, -4 }, { -12078, 10, -4 }, { -11497, 10, -4 }, { -35829, 10, -4 }, { -36027, 10, -4 }, { 59536, 10, -4 }, { 62971, 10, -4 }, { 54212, 10, -4 }, { 2182, 10, -3 }, { -68734, 10, -4 }, { -55206, 10, -4 }, { -56369, 10, -4 } }, y { { -7566, 10, -4 }, { 13945, 10, -4 }, { 13301, 10, -4 }, { 6747, 10, -4 }, { -32441, 10, -4 }, { -21622, 10, -4 }, { -9228, 10, -4 }, { 3616, 10, -4 }, { 4438, 10, -4 }, { -574, 10, -4 }, { 518, 10, -3 }, { -2835, 10, -4 }, { 1249, 10, -3 }, { -21513, 10, -4 }, { 5991, 10, -4 }, { -206, 10, -3 }, { 13265, 10, -4 }, { 19816, 10, -4 }, { -951, 10, -4 }, { -11494, 10, -4 }, { 7625, 10, -4 }, { -7528, 10, -4 }, { -2926, 10, -4 }, { 10615, 10, -4 }, { -9096, 10, -4 }, { 18194, 10, -4 }, { -7944, 10, -4 }, { 19544, 10, -4 }, { 2578, 10, -3 }, { 12097, 10, -4 }, { 26405, 10, -4 }, { -30887, 10, -4 }, { 835, 10, -4 }, { 2346, 10, -4 }, { -11687, 10, -4 } }, z { { 2133, 10, -4 }, { -902, 10, -4 }, { -5752, 10, -4 }, { 2, 10, -2 }, { -1663, 10, -4 }, { -14807, 10, -4 }, { 2696, 10, -4 }, { -1708, 10, -4 }, { -1207, 10, -4 }, { 13501, 10, -4 }, { 10236, 10, -4 }, { 8367, 10, -4 }, { -10309, 10, -4 }, { -5494, 10, -4 }, { -263, 10, -4 }, { 884, 10, -3 }, { -9837, 10, -4 }, { -4278, 10, -4 }, { 10245, 10, -4 }, { 13037, 10, -4 }, { 16283, 10, -4 }, { 21932, 10, -4 }, { 7604, 10, -4 }, { 18895, 10, -4 }, { 15706, 10, -4 }, { -17872, 10, -4 }, { 16546, 10, -4 }, { -1696, 10, -3 }, { 4065, 10, -4 }, { -7029, 10, -4 }, { -12871, 10, -4 }, { 5881, 10, -4 }, { 9154, 10, -4 }, { 20313, 10, -4 }, { 8796, 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 "0430ACC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 559969, 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 { 4601, 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 { "10366900 7 18059568105541304873", "10906281 52 18115042847939918881", "12592029 89 18410573972525168274", "12892183 10 16805314466398365352", "13583140 156 17024283302682241814", "14252887 29 18263089838156957499", "14341114 328 17458622341647162960", "15219456 202 18265046934383805935", "15309172 13 18341887506992149208", "15375358 24 18260264106052856305", "17980427 23 17677054662873409135", "1813 80 12396293725817157466", "18186145 218 17346022455215747712", "18222031 100 12396298128264001192", "18785283 64 18337104550261236258", "19784866 170 18408325488320610361", "204376 136 18342172289040982150", "21250096 35 9295292750855056212", "22079108 93 17703781574362507219", "221357 26 9439406809449452715", "22224240 67 18341327885569784819", "22620623 9 16915370237784782942", "23402539 116 17822001026390383493", "23557571 272 17459478753609147333", "23559900 14 17899690159465874346", "3729539 64 18055659256359519294", "4340502 62 17989492931226907707", "458136 41 18273211967729740126", "474 4 17059758040055963240", "5104073 3 18042124254777473497", "59755656 520 17846497053971264990", "621550 34 18334856069881647461", "633830 44 17060042796403622352", "81539 233 18410569553125373570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3558, 10, -1 }, { 1076, 10, -2 }, { 221, 10, -2 }, { 115, 10, -2 }, { 52, 10, -2 }, { 162, 10, -2 }, { 3, 10, -2 }, { -587, 10, -2 }, { 292, 10, -2 }, { -212, 10, -2 }, { -92, 10, -2 }, { 1, 10, -1 }, { 14, 10, -2 }, { 37, 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 { 727349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 110, 150, 148, 23, 20, 158, 162, 94, 31, 57, 51, 36, 44, 59, 104, 12, 154, 11, 69, 82, 112, 141, 137, 32, 67, 92, 50, 85, 46, 91, 130, 111, 146, 54, 33, 87, 86, 149, 136, 120, 2, 109, 60, 143, 119, 128, 90, 79, 103, 100, 83, 108, 28, 93, 113, 56, 80, 107, 72, 38, 123, 5, 116, 160, 140, 18, 63, 64, 21, 19, 66, 121, 52, 145, 76, 153, 96, 95, 8, 105, 117, 4, 106, 126, 47, 48, 9, 155, 35, 49, 78, 99, 15, 61, 53, 133, 34, 27, 125, 10, 25, 134, 40, 102, 3, 74, 17, 144, 131, 151, 6, 163, 39, 68, 147, 152, 13, 138, 101, 122, 73, 70, 164, 24, 37, 114, 41, 98, 42, 88, 43, 26, 58, 30, 29, 139, 132, 81, 127, 75, 45, 135, 129, 115, 22, 71, 7, 142, 89, 16, 157, 97, 124, 161, 62, 118, 156, 159, 65, 14, 84, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "10 0.28", "11 0.28", "12 -0.15", "13 -0.15", "14 0.66", "15 0.08", "16 -0.15", "17 -0.15", "18 0.28", "19 0.28", "2 -0.56", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.5", "4 -0.36", "5 -0.65", "6 -0.57", "7 0.4", "8 0.42", "9 0.09" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 anion", "3 5 6 14 anion", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }