PC-Compounds ::= { { id { id cid 19754424 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, 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, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 39 }, aid2 { 15, 23, 22, 38, 77, 38, 7, 8, 9, 18, 20, 25, 10, 40, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 14, 48, 49, 15, 50, 51, 16, 52, 53, 17, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 19, 22, 21, 24, 21, 27, 64, 26, 30, 31, 34, 35, 29, 65, 32, 33, 28, 66, 29, 38, 67, 32, 68, 33, 69, 70, 71, 36, 72, 37, 73, 39, 74, 39, 75, 76 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -33824, 10, -4 }, { 13818, 10, -4 }, { 5691, 10, -3 }, { 74884, 10, -4 }, { -55292, 10, -4 }, { 34858, 10, -4 }, { -49399, 10, -4 }, { -68458, 10, -4 }, { -56285, 10, -4 }, { -34269, 10, -4 }, { -6697, 10, -3 }, { -57621, 10, -4 }, { -2788, 10, -3 }, { -80621, 10, -4 }, { -45514, 10, -4 }, { -12866, 10, -4 }, { -79226, 10, -4 }, { 27115, 10, -4 }, { 33214, 10, -4 }, { 45957, 10, -4 }, { 45098, 10, -4 }, { 14817, 10, -4 }, { -221, 10, -2 }, { 27905, 10, -4 }, { 32594, 10, -4 }, { 1929, 10, -4 }, { 55354, 10, -4 }, { 53158, 10, -4 }, { 41443, 10, -4 }, { -12079, 10, -4 }, { -20108, 10, -4 }, { -65, 10, -4 }, { -8092, 10, -4 }, { 2473, 10, -3 }, { 25924, 10, -4 }, { 19576, 10, -4 }, { 20768, 10, -4 }, { 63018, 10, -4 }, { 17595, 10, -4 }, { -51103, 10, -4 }, { -53949, 10, -4 }, { -74431, 10, -4 }, { -74302, 10, -4 }, { -47576, 10, -4 }, { -64877, 10, -4 }, { -2985, 10, -3 }, { -31776, 10, -4 }, { -61385, 10, -4 }, { -61288, 10, -4 }, { -66771, 10, -4 }, { -58326, 10, -4 }, { -29824, 10, -4 }, { -32376, 10, -4 }, { -86315, 10, -4 }, { -86383, 10, -4 }, { -46694, 10, -4 }, { -44954, 10, -4 }, { -8009, 10, -4 }, { -85, 10, -2 }, { -1058, 10, -3 }, { -73892, 10, -4 }, { -89102, 10, -4 }, { -73746, 10, -4 }, { 52286, 10, -4 }, { 2371, 10, -3 }, { 64049, 10, -4 }, { 39906, 10, -4 }, { -13563, 10, -4 }, { -2752, 10, -3 }, { 7503, 10, -4 }, { -669, 10, -3 }, { 26169, 10, -4 }, { 28412, 10, -4 }, { 17092, 10, -4 }, { 19239, 10, -4 }, { 13579, 10, -4 }, { 63199, 10, -4 } }, y { { 18754, 10, -4 }, { 2441, 10, -4 }, { -49008, 10, -4 }, { -34946, 10, -4 }, { -8417, 10, -4 }, { -6988, 10, -4 }, { -20602, 10, -4 }, { -11306, 10, -4 }, { 1946, 10, -4 }, { -19017, 10, -4 }, { -17533, 10, -4 }, { 15676, 10, -4 }, { -31723, 10, -4 }, { -20437, 10, -4 }, { 18971, 10, -4 }, { -30102, 10, -4 }, { -26963, 10, -4 }, { 4315, 10, -4 }, { 14602, 10, -4 }, { -3829, 10, -4 }, { 9481, 10, -4 }, { 4804, 10, -4 }, { 15393, 10, -4 }, { 27924, 10, -4 }, { -19716, 10, -4 }, { 8499, 10, -4 }, { -14235, 10, -4 }, { -2654, 10, -3 }, { -29513, 10, -4 }, { 8999, 10, -4 }, { 18339, 10, -4 }, { 5552, 10, -4 }, { 14893, 10, -4 }, { 3347, 10, -3 }, { 35318, 10, -4 }, { 46411, 10, -4 }, { 48259, 10, -4 }, { -36979, 10, -4 }, { 53805, 10, -4 }, { -29244, 10, -4 }, { -23133, 10, -4 }, { -2212, 10, -4 }, { -17857, 10, -4 }, { 2209, 10, -4 }, { 15, 10, -3 }, { -16736, 10, -4 }, { -10772, 10, -4 }, { -10699, 10, -4 }, { -26887, 10, -4 }, { 16667, 10, -4 }, { 23096, 10, -4 }, { -4016, 10, -3 }, { -34187, 10, -4 }, { -11125, 10, -4 }, { -27067, 10, -4 }, { 29058, 10, -4 }, { 11833, 10, -4 }, { -27898, 10, -4 }, { -39315, 10, -4 }, { -21976, 10, -4 }, { -36494, 10, -4 }, { -2892, 10, -3 }, { -20472, 10, -4 }, { 14871, 10, -4 }, { -21373, 10, -4 }, { -11945, 10, -4 }, { -39426, 10, -4 }, { 6689, 10, -4 }, { 23582, 10, -4 }, { 455, 10, -4 }, { 17412, 10, -4 }, { 27845, 10, -4 }, { 31234, 10, -4 }, { 50725, 10, -4 }, { 54023, 10, -4 }, { 63879, 10, -4 }, { -56286, 10, -4 } }, z { { -10528, 10, -4 }, { 26723, 10, -4 }, { -2779, 10, -4 }, { -4279, 10, -4 }, { -7279, 10, -4 }, { 5787, 10, -4 }, { -1286, 10, -3 }, { -1563, 10, -4 }, { -17485, 10, -4 }, { -14266, 10, -4 }, { 12308, 10, -4 }, { -10976, 10, -4 }, { -19884, 10, -4 }, { 18554, 10, -4 }, { -2349, 10, -4 }, { -21646, 10, -4 }, { 32216, 10, -4 }, { 7127, 10, -4 }, { 278, 10, -4 }, { -1983, 10, -4 }, { -5472, 10, -4 }, { 14528, 10, -4 }, { -449, 10, -3 }, { -482, 10, -4 }, { 11022, 10, -4 }, { 7892, 10, -4 }, { -4613, 10, -4 }, { 451, 10, -4 }, { 8545, 10, -4 }, { -11786, 10, -4 }, { 8999, 10, -4 }, { -5597, 10, -4 }, { 15189, 10, -4 }, { -12881, 10, -4 }, { 11178, 10, -4 }, { -1362, 10, -3 }, { 10438, 10, -4 }, { -2455, 10, -4 }, { -1961, 10, -4 }, { -6349, 10, -4 }, { -22531, 10, -4 }, { -317, 10, -4 }, { -8165, 10, -4 }, { -24111, 10, -4 }, { -24091, 10, -4 }, { -4485, 10, -4 }, { -20998, 10, -4 }, { 18834, 10, -4 }, { 11908, 10, -4 }, { -5061, 10, -4 }, { -19034, 10, -4 }, { -13161, 10, -4 }, { -29574, 10, -4 }, { 19576, 10, -4 }, { 11997, 10, -4 }, { 1778, 10, -4 }, { 5963, 10, -4 }, { -12085, 10, -4 }, { -25627, 10, -4 }, { -28616, 10, -4 }, { 31491, 10, -4 }, { 36507, 10, -4 }, { 39121, 10, -4 }, { -11503, 10, -4 }, { 16991, 10, -4 }, { -10695, 10, -4 }, { 12641, 10, -4 }, { -22298, 10, -4 }, { 14957, 10, -4 }, { -11495, 10, -4 }, { 25668, 10, -4 }, { -22076, 10, -4 }, { 20945, 10, -4 }, { -23273, 10, -4 }, { 19515, 10, -4 }, { -2536, 10, -4 }, { -4701, 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 "012D6DB800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 970194, 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 { 66126, 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 { "10010297 198 18124025990871533799", "10554248 39 12685082670871097833", "117089 54 18338522915211836398", "11756154 67 18269271271138101310", "131258 43 18343030961069017252", "13726171 33 17198277946971830673", "13782708 43 18113617859162973705", "17686467 74 18200016341478116530", "19319366 153 17479153707124770062", "20775438 99 18120352509516944775", "23522609 53 17628378244616429313", "23559900 14 18341035381270460773", "249057 3 18266167341302556877", "4144715 1 18261949653390238109", "44317340 157 18336265760444338713", "5912855 24 17909266124576707519", "70251023 43 18408323306356658544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76916, 10, -2 }, { 19, 10, 0 }, { 68, 10, -1 }, { 209, 10, -2 }, { 2552, 10, -2 }, { 254, 10, -2 }, { -79, 10, -2 }, { -2262, 10, -2 }, { -449, 10, -2 }, { -1113, 10, -2 }, { 85, 10, -2 }, { 394, 10, -2 }, { -98, 10, -2 }, { 185, 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 { 1641114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 36, 30, 34, 40, 19, 43, 22, 39, 37, 26, 29, 4, 31, 18, 17, 38, 28, 44, 15, 33, 35, 3, 32, 41, 14, 1, 20, 9, 6, 16, 42, 13, 24, 27, 7, 21, 11, 23, 8, 10, 5, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "15 0.28", "18 -0.24", "19 -0.05", "2 -0.57", "20 -0.2", "21 -0.15", "22 0.57", "23 0.08", "24 0.05", "25 -0.18", "26 0.09", "27 -0.11", "28 0.01", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.71", "39 -0.15", "4 -0.57", "5 -0.81", "6 0.33", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.27", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.5", "8 0.27", "9 0.27" } }, { 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 { 15, 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 { "13", "1 1 acceptor", "1 16 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "3 3 4 38 anion", "5 6 18 19 20 21 rings", "6 23 26 30 31 32 33 rings", "6 24 34 35 36 37 39 rings", "6 6 20 25 27 28 29 rings" } } }, count { heavy-atom 39, 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 } } }