PC-Compounds ::= { { id { id cid 3179382 }, 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 }, element { f, o, o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 17, 26, 29, 27, 29, 20, 12, 15, 20, 16, 17, 45, 9, 10, 23, 30, 11, 30, 17, 18, 37, 14, 16, 38, 39, 21, 22, 40, 19, 41, 42, 43, 44, 46, 47, 48, 24, 25, 23, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 17, bottom 18, below 37, 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, 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 }, conformers { { x { { 8756, 10, -3 }, { -17871, 10, -4 }, { -49924, 10, -4 }, { -35984, 10, -4 }, { 10718, 10, -4 }, { -9561, 10, -4 }, { -27841, 10, -4 }, { 26195, 10, -4 }, { 32119, 10, -4 }, { 34316, 10, -4 }, { 46471, 10, -4 }, { -17269, 10, -4 }, { -46675, 10, -4 }, { -57498, 10, -4 }, { -17184, 10, -4 }, { -32627, 10, -4 }, { -20745, 10, -4 }, { -29847, 10, -4 }, { -21909, 10, -4 }, { 4462, 10, -4 }, { -71201, 10, -4 }, { -58481, 10, -4 }, { 11705, 10, -4 }, { -34331, 10, -4 }, { -13776, 10, -4 }, { -3824, 10, -3 }, { -3028, 10, -3 }, { -17973, 10, -4 }, { -48429, 10, -4 }, { 44818, 10, -4 }, { 55828, 10, -4 }, { 53558, 10, -4 }, { 68818, 10, -4 }, { 64276, 10, -4 }, { 79537, 10, -4 }, { 77267, 10, -4 }, { -11267, 10, -4 }, { -46394, 10, -4 }, { -4955, 10, -3 }, { -54676, 10, -4 }, { -10508, 10, -4 }, { -25318, 10, -4 }, { -32204, 10, -4 }, { -25752, 10, -4 }, { -29603, 10, -4 }, { -27619, 10, -4 }, { -342, 10, -2 }, { -37912, 10, -4 }, { -74747, 10, -4 }, { -70705, 10, -4 }, { -7863, 10, -3 }, { -60275, 10, -4 }, { -49389, 10, -4 }, { -66737, 10, -4 }, { 8239, 10, -4 }, { 10107, 10, -4 }, { -41036, 10, -4 }, { -4133, 10, -4 }, { -11735, 10, -4 }, { -56706, 10, -4 }, { -48976, 10, -4 }, { 43572, 10, -4 }, { 70904, 10, -4 }, { 62518, 10, -4 }, { 89653, 10, -4 } }, y { { 13526, 10, -4 }, { -3017, 10, -4 }, { 24068, 10, -4 }, { 43288, 10, -4 }, { 4512, 10, -4 }, { -6419, 10, -4 }, { -2395, 10, -3 }, { -14128, 10, -4 }, { -7451, 10, -4 }, { -18863, 10, -4 }, { -15129, 10, -4 }, { -17276, 10, -4 }, { -16946, 10, -4 }, { -248, 10, -2 }, { 4011, 10, -4 }, { -22881, 10, -4 }, { -1379, 10, -3 }, { -19793, 10, -4 }, { 14725, 10, -4 }, { -498, 10, -3 }, { -18043, 10, -4 }, { -39027, 10, -4 }, { -16134, 10, -4 }, { 13472, 10, -4 }, { 25938, 10, -4 }, { 23573, 10, -4 }, { 34547, 10, -4 }, { 36027, 10, -4 }, { 36588, 10, -4 }, { -834, 10, -3 }, { -2702, 10, -4 }, { 4152, 10, -4 }, { -407, 10, -3 }, { 9635, 10, -4 }, { 1413, 10, -4 }, { 8265, 10, -4 }, { -26418, 10, -4 }, { -6705, 10, -4 }, { -16103, 10, -4 }, { -25423, 10, -4 }, { 8732, 10, -4 }, { 324, 10, -4 }, { -32842, 10, -4 }, { -16518, 10, -4 }, { -32652, 10, -4 }, { -20775, 10, -4 }, { -29446, 10, -4 }, { -12628, 10, -4 }, { -17299, 10, -4 }, { -7919, 10, -4 }, { -23665, 10, -4 }, { -38979, 10, -4 }, { -44782, 10, -4 }, { -44457, 10, -4 }, { -16818, 10, -4 }, { -25684, 10, -4 }, { 5192, 10, -4 }, { 26943, 10, -4 }, { 44691, 10, -4 }, { 43197, 10, -4 }, { 34666, 10, -4 }, { 5411, 10, -4 }, { -9354, 10, -4 }, { 14971, 10, -4 }, { 35, 10, -3 } }, z { { -24128, 10, -4 }, { -6546, 10, -4 }, { -5711, 10, -4 }, { -9843, 10, -4 }, { 22509, 10, -4 }, { 18505, 10, -4 }, { -7715, 10, -4 }, { 9915, 10, -4 }, { -86, 10, -4 }, { 19468, 10, -4 }, { 15656, 10, -4 }, { 13042, 10, -4 }, { -21979, 10, -4 }, { -14305, 10, -4 }, { 25458, 10, -4 }, { -21214, 10, -4 }, { -137, 10, -3 }, { 21211, 10, -4 }, { 16063, 10, -4 }, { 17713, 10, -4 }, { -1498, 10, -3 }, { -19879, 10, -4 }, { 10384, 10, -4 }, { 9799, 10, -4 }, { 1365, 10, -3 }, { 125, 10, -3 }, { -111, 10, -3 }, { 4947, 10, -4 }, { -12713, 10, -4 }, { 3952, 10, -4 }, { -3282, 10, -4 }, { -15218, 10, -4 }, { 1612, 10, -4 }, { -22259, 10, -4 }, { -5429, 10, -4 }, { -17365, 10, -4 }, { 129, 10, -2 }, { -18027, 10, -4 }, { -32536, 10, -4 }, { -3723, 10, -4 }, { 32799, 10, -4 }, { 31736, 10, -4 }, { -25712, 10, -4 }, { -26904, 10, -4 }, { -2791, 10, -4 }, { 31902, 10, -4 }, { 1832, 10, -3 }, { 19806, 10, -4 }, { -25316, 10, -4 }, { -10835, 10, -4 }, { -9223, 10, -4 }, { -30683, 10, -4 }, { -1791, 10, -3 }, { -15143, 10, -4 }, { 3, 10, -3 }, { 15484, 10, -4 }, { 11533, 10, -4 }, { 18559, 10, -4 }, { 3066, 10, -4 }, { -9892, 10, -4 }, { -2349, 10, -3 }, { -19328, 10, -4 }, { 10881, 10, -4 }, { -31554, 10, -4 }, { -1625, 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 "0030837600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821946, 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 { 55977, 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 { "10076449 9 17917715721138502555", "11227688 84 15195016981641528526", "11477941 20 18410578417568847861", "11621639 254 18260838128495835661", "12788726 201 18337940243332964571", "13673619 4 16558755667234952818", "13690498 29 18131064969607178838", "14202776 33 18335415730396723853", "14294032 229 18200600194509885729", "14556957 393 18334863852314921988", "14930077 153 18334858307849986501", "14950920 106 8862358930373071534", "15705408 1 17690531493355328639", "20511986 3 18040437647233061528", "21033648 29 14201398292297759394", "249057 25 18041262293659382594", "255183 451 17768512139579524303", "44249763 50 18343576353153798480", "46194498 28 17488734718442217704", "563151 97 18260549996267250570", "58260988 114 11095877168412942253", "6086070 43 18272366452721758960", "7237137 82 18273493459675063763", "999808 66 14476969982145734998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 2044, 10, -2 }, { 458, 10, -2 }, { 269, 10, -2 }, { 42, 10, 0 }, { 34, 10, -1 }, { 19, 10, -2 }, { -354, 10, -2 }, { -1774, 10, -2 }, { -1202, 10, -2 }, { -189, 10, -2 }, { 35, 10, -2 }, { -72, 10, -2 }, { -379, 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 { 1454648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3777, 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 { 1, 115, 134, 59, 149, 123, 54, 100, 136, 107, 122, 86, 114, 79, 118, 35, 63, 135, 104, 9, 40, 129, 128, 120, 57, 44, 11, 27, 146, 13, 92, 42, 2, 82, 74, 68, 133, 39, 21, 113, 90, 150, 72, 8, 121, 17, 111, 93, 19, 98, 96, 65, 142, 140, 41, 119, 53, 38, 36, 132, 50, 71, 117, 67, 145, 89, 81, 102, 58, 78, 85, 20, 31, 143, 97, 109, 138, 23, 103, 131, 33, 10, 61, 101, 55, 108, 18, 48, 5, 25, 127, 29, 106, 43, 105, 70, 144, 147, 45, 51, 125, 24, 30, 34, 112, 76, 12, 84, 56, 83, 110, 148, 15, 66, 130, 88, 141, 62, 4, 37, 46, 87, 116, 137, 14, 7, 3, 99, 6, 95, 52, 60, 139, 94, 91, 75, 124, 47, 80, 22, 32, 16, 49, 77, 64, 28, 126, 73, 26, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.36", "15 0.44", "16 0.3", "17 0.57", "19 -0.14", "2 -0.57", "20 0.57", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "45 0.37", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 126, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 14 21 22 hydrophobe", "3 9 11 30 cation", "5 3 4 26 27 29 rings", "5 8 9 10 11 30 rings", "6 19 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 2 } } }