PC-Compounds ::= { { id { id cid 6876069 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 13, 18, 28, 16, 9, 10, 13, 14, 16, 41, 9, 11, 29, 10, 12, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 14, 15, 18, 42, 17, 20, 22, 24, 20, 21, 25, 43, 23, 26, 23, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 28, 53, 54 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 11, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 12, bottom 10, below 30, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 6, lbottom 13, right 15, rtop 18, rbottom 42, parity same, type planar } }, 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 { { -36574, 10, -4 }, { -19961, 10, -4 }, { 6903, 10, -4 }, { 12, 10, -3 }, { -26474, 10, -4 }, { 3077, 10, -4 }, { -25455, 10, -4 }, { -36032, 10, -4 }, { -2572, 10, -3 }, { -36933, 10, -4 }, { -26384, 10, -4 }, { -47645, 10, -4 }, { -19071, 10, -4 }, { -9501, 10, -4 }, { -14154, 10, -4 }, { 7195, 10, -4 }, { 21398, 10, -4 }, { -6219, 10, -4 }, { 38216, 10, -4 }, { 24886, 10, -4 }, { 47756, 10, -4 }, { 30634, 10, -4 }, { 43965, 10, -4 }, { -10418, 10, -4 }, { 42038, 10, -4 }, { 62088, 10, -4 }, { 995, 10, -4 }, { 11271, 10, -4 }, { -1618, 10, -3 }, { -26606, 10, -4 }, { -34709, 10, -4 }, { -17018, 10, -4 }, { -36334, 10, -4 }, { -4648, 10, -3 }, { -35787, 10, -4 }, { -26282, 10, -4 }, { -18049, 10, -4 }, { -57233, 10, -4 }, { -4773, 10, -3 }, { -46961, 10, -4 }, { 9505, 10, -4 }, { -24539, 10, -4 }, { 17432, 10, -4 }, { 28186, 10, -4 }, { 51287, 10, -4 }, { -20375, 10, -4 }, { 33408, 10, -4 }, { 49368, 10, -4 }, { 46206, 10, -4 }, { 63132, 10, -4 }, { 66232, 10, -4 }, { 68232, 10, -4 }, { 1651, 10, -4 }, { 21718, 10, -4 } }, y { { 25333, 10, -4 }, { -2828, 10, -4 }, { -34498, 10, -4 }, { 13074, 10, -4 }, { 4139, 10, -4 }, { -8721, 10, -4 }, { 17735, 10, -4 }, { 26777, 10, -4 }, { 3599, 10, -4 }, { 13011, 10, -4 }, { 17365, 10, -4 }, { 35653, 10, -4 }, { -3543, 10, -4 }, { -13291, 10, -4 }, { -25611, 10, -4 }, { 4274, 10, -4 }, { 7357, 10, -4 }, { -36179, 10, -4 }, { 2325, 10, -3 }, { 20358, 10, -4 }, { 13075, 10, -4 }, { -2884, 10, -4 }, { 8, 10, -4 }, { -48814, 10, -4 }, { 37313, 10, -4 }, { 1593, 10, -3 }, { -55508, 10, -4 }, { -46374, 10, -4 }, { 22861, 10, -4 }, { 3171, 10, -3 }, { -1762, 10, -4 }, { -2073, 10, -4 }, { 13891, 10, -4 }, { 8191, 10, -4 }, { 12776, 10, -4 }, { 27533, 10, -4 }, { 11775, 10, -4 }, { 3129, 10, -3 }, { 37198, 10, -4 }, { 45418, 10, -4 }, { -1525, 10, -3 }, { -27938, 10, -4 }, { 28262, 10, -4 }, { -13101, 10, -4 }, { -802, 10, -3 }, { -52863, 10, -4 }, { 44054, 10, -4 }, { 41093, 10, -4 }, { 37923, 10, -4 }, { 19954, 10, -4 }, { 23062, 10, -4 }, { 6874, 10, -4 }, { -65713, 10, -4 }, { -4674, 10, -3 } }, z { { -11847, 10, -4 }, { 25035, 10, -4 }, { -3378, 10, -4 }, { 1234, 10, -3 }, { 3826, 10, -4 }, { 4755, 10, -4 }, { -16731, 10, -4 }, { 2398, 10, -4 }, { -1084, 10, -3 }, { 8956, 10, -4 }, { -31919, 10, -4 }, { 663, 10, -3 }, { 12767, 10, -4 }, { 7158, 10, -4 }, { 4783, 10, -4 }, { 7499, 10, -4 }, { 4402, 10, -4 }, { -656, 10, -4 }, { -1521, 10, -4 }, { 1391, 10, -4 }, { -1359, 10, -4 }, { 4631, 10, -4 }, { 1718, 10, -4 }, { -3724, 10, -4 }, { -4793, 10, -4 }, { -4437, 10, -4 }, { -8749, 10, -4 }, { -8334, 10, -4 }, { -13869, 10, -4 }, { 5093, 10, -4 }, { -14124, 10, -4 }, { -14226, 10, -4 }, { 19851, 10, -4 }, { 6508, 10, -4 }, { -35171, 10, -4 }, { -3599, 10, -3 }, { -36277, 10, -4 }, { 3618, 10, -4 }, { 17462, 10, -4 }, { 1714, 10, -4 }, { 4, 10, -2 }, { 7056, 10, -4 }, { 1207, 10, -4 }, { 7335, 10, -4 }, { 1969, 10, -4 }, { -2559, 10, -4 }, { -4448, 10, -4 }, { 2407, 10, -4 }, { -14899, 10, -4 }, { -14566, 10, -4 }, { 2762, 10, -4 }, { -3915, 10, -4 }, { -12235, 10, -4 }, { -11056, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0068EBA500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749887, 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 { 40601, 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 { "105312 117 18410859871629417300", "11045515 52 17325477199718849631", "11315621 246 17622186967379949692", "11552529 35 18121498226740819916", "12160290 23 17973135586549487707", "12173636 292 18340766030886148033", "12788726 201 17974834374600597362", "13004483 165 17832980924966615355", "13642711 20 18196663886546843182", "13690498 29 17905911497704875782", "138480 1 17619355303330394170", "14508225 48 17477197705466098471", "15230672 131 18336839620010207790", "15439362 3 18051413963784787081", "15775530 1 17972629643940294059", "167882 2 18195812868652098050", "16988056 13 17543064580840850221", "1813 80 17038652037997959706", "18785283 64 18120940499456730171", "19319366 153 18129946659335251673", "19958102 18 18340486780802730430", "20600515 1 17550969412646872463", "20775438 99 16977262941402567797", "21033648 29 18342735239163923912", "21120745 212 17545338821858312653", "21641784 216 17399809683899942636", "22907989 373 18122331651900763878", "23419403 2 17614037030417345163", "23566358 27 18124871254016438309", "24771750 20 18193577578697921758", "25019877 29 18269853046007040503", "26353 1 17108731589290134999", "32027 91 18200606817945490070", "38695281 34 18411137996378760114", "4017518 198 18058720292452734054", "46194498 28 17758092832186075757", "497634 4 17697058181229069032", "5081480 168 17476356106766612693", "532947 4 18125732192558448042", "6608658 132 17251754950025843924", "6700243 42 17333978555485658164", "9925002 15 17400665090871324947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 934, 10, -2 }, { 7, 10, 0 }, { 165, 10, -2 }, { 116, 10, -1 }, { 1153, 10, -2 }, { 84, 10, -2 }, { -1305, 10, -2 }, { 81, 10, -2 }, { -35, 10, -1 }, { 236, 10, -2 }, { -206, 10, -2 }, { -87, 10, -2 }, { 17, 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 { 1160972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 58, 89, 79, 101, 18, 104, 97, 29, 75, 106, 103, 68, 85, 102, 80, 34, 57, 50, 83, 95, 70, 49, 30, 65, 112, 110, 71, 73, 82, 32, 109, 107, 90, 64, 40, 96, 42, 81, 91, 37, 10, 108, 76, 86, 105, 36, 23, 41, 22, 74, 78, 66, 93, 15, 39, 94, 31, 72, 5, 92, 14, 98, 16, 8, 43, 51, 27, 19, 38, 46, 100, 47, 52, 33, 113, 44, 45, 48, 61, 84, 111, 53, 21, 99, 87, 55, 63, 54, 11, 35, 56, 20, 62, 67, 28, 24, 60, 77, 6, 69, 12, 59, 25, 26, 88, 9, 17, 1, 4, 13, 7, 3 } } } } }, 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 0.3", "13 0.62", "14 0.12", "15 -0.11", "16 0.54", "17 0.09", "18 0.09", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.14", "27 -0.15", "28 -0.01", "3 -0.28", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "53 0.15", "54 0.15", "6 -0.54", "7 0.28", "8 0.28", "9 0.3" } }, { 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 { 72, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 3 18 24 27 28 rings", "6 1 5 7 8 9 10 rings", "6 17 19 20 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }