PC-Compounds ::= { { id { id cid 5281544 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37 }, aid2 { 17, 18, 18, 20, 14, 48, 15, 49, 16, 50, 20, 25, 19, 55, 27, 30, 28, 32, 27, 28, 36, 69, 38, 70, 15, 16, 39, 17, 40, 18, 41, 19, 42, 43, 44, 45, 22, 46, 22, 23, 24, 47, 26, 25, 28, 27, 51, 52, 53, 29, 54, 56, 57, 58, 31, 59, 60, 33, 61, 62, 63, 64, 65, 34, 35, 36, 66, 37, 67, 38, 38, 68 }, order { single, single, single, single, single, single, single, single, single, 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, 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, double, single, double, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 18, bottom 14, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 15, bottom 19, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 2, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 22, bottom 6, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 22, top 23, bottom 24, below 47, parity clockwise, type tetrahedral }, planar { left 22, ltop 20, lbottom 21, right 26, rtop 54, rbottom 29, parity opposite, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 42526, 10, -4 }, { 3189, 10, -3 }, { 7311, 10, -3 }, { 6907, 10, -3 }, { 47319, 10, -4 }, { 12115, 10, -4 }, { 3892, 10, -3 }, { -29088, 10, -4 }, { -27713, 10, -4 }, { -26738, 10, -4 }, { -30699, 10, -4 }, { -27278, 10, -4 }, { -48373, 10, -4 }, { 60397, 10, -4 }, { 62696, 10, -4 }, { 51454, 10, -4 }, { 49427, 10, -4 }, { 3895, 10, -3 }, { 51559, 10, -4 }, { 17842, 10, -4 }, { -418, 10, -3 }, { 10915, 10, -4 }, { -947, 10, -3 }, { -7982, 10, -4 }, { -1518, 10, -4 }, { 17088, 10, -4 }, { -22183, 10, -4 }, { -23802, 10, -4 }, { 9994, 10, -4 }, { -42871, 10, -4 }, { -49281, 10, -4 }, { -41582, 10, -4 }, { -49005, 10, -4 }, { -38168, 10, -4 }, { -5959, 10, -3 }, { -37915, 10, -4 }, { -59337, 10, -4 }, { -48501, 10, -4 }, { 56196, 10, -4 }, { 6945, 10, -3 }, { 57029, 10, -4 }, { 42979, 10, -4 }, { 32633, 10, -4 }, { 56604, 10, -4 }, { 57398, 10, -4 }, { 1621, 10, -3 }, { -8786, 10, -4 }, { 77029, 10, -4 }, { 63097, 10, -4 }, { 42335, 10, -4 }, { -171, 10, -3 }, { -6472, 10, -4 }, { -4975, 10, -4 }, { 27857, 10, -4 }, { 40515, 10, -4 }, { 1489, 10, -4 }, { 1691, 10, -3 }, { 6695, 10, -4 }, { -43557, 10, -4 }, { -48026, 10, -4 }, { -59635, 10, -4 }, { -44013, 10, -4 }, { -43431, 10, -4 }, { -47772, 10, -4 }, { -44098, 10, -4 }, { -29914, 10, -4 }, { -68074, 10, -4 }, { -67644, 10, -4 }, { -20922, 10, -4 }, { -56495, 10, -4 } }, y { { -598, 10, -4 }, { 10618, 10, -4 }, { -12645, 10, -4 }, { -2582, 10, -3 }, { -4143, 10, -4 }, { 273, 10, -3 }, { -9661, 10, -4 }, { 8425, 10, -4 }, { 23726, 10, -4 }, { 31268, 10, -4 }, { 1183, 10, -4 }, { -3739, 10, -3 }, { -36878, 10, -4 }, { -13789, 10, -4 }, { -13679, 10, -4 }, { -2167, 10, -4 }, { -12305, 10, -4 }, { -1224, 10, -4 }, { -10996, 10, -4 }, { 9111, 10, -4 }, { 20913, 10, -4 }, { 22131, 10, -4 }, { 11479, 10, -4 }, { 16261, 10, -4 }, { 3596, 10, -4 }, { 33916, 10, -4 }, { 1992, 10, -3 }, { 11233, 10, -4 }, { 46549, 10, -4 }, { 10166, 10, -4 }, { -3416, 10, -4 }, { 25118, 10, -4 }, { -12349, 10, -4 }, { -2086, 10, -3 }, { -12093, 10, -4 }, { -29119, 10, -4 }, { -20349, 10, -4 }, { -28863, 10, -4 }, { -23382, 10, -4 }, { -5449, 10, -4 }, { 7271, 10, -4 }, { -21023, 10, -4 }, { -10047, 10, -4 }, { -19785, 10, -4 }, { -2033, 10, -4 }, { 2367, 10, -4 }, { 30656, 10, -4 }, { -412, 10, -3 }, { -33179, 10, -4 }, { -12481, 10, -4 }, { 21024, 10, -4 }, { 5447, 10, -4 }, { -2835, 10, -4 }, { 34647, 10, -4 }, { -88, 10, -2 }, { 45094, 10, -4 }, { 53224, 10, -4 }, { 51694, 10, -4 }, { 16309, 10, -4 }, { 15301, 10, -4 }, { -2054, 10, -4 }, { -8461, 10, -4 }, { 3557, 10, -3 }, { 22504, 10, -4 }, { 18835, 10, -4 }, { -21053, 10, -4 }, { -5484, 10, -4 }, { -20039, 10, -4 }, { -36195, 10, -4 }, { -35348, 10, -4 } }, z { { 9266, 10, -4 }, { -8212, 10, -4 }, { -15355, 10, -4 }, { 10056, 10, -4 }, { -26782, 10, -4 }, { -17794, 10, -4 }, { 34966, 10, -4 }, { 18933, 10, -4 }, { -18208, 10, -4 }, { 16687, 10, -4 }, { -13873, 10, -4 }, { -2546, 10, -4 }, { -20642, 10, -4 }, { -8943, 10, -4 }, { 6171, 10, -4 }, { -13264, 10, -4 }, { 13674, 10, -4 }, { -4521, 10, -4 }, { 28721, 10, -4 }, { -6233, 10, -4 }, { -1188, 10, -4 }, { -2541, 10, -4 }, { -11624, 10, -4 }, { 12907, 10, -4 }, { -18964, 10, -4 }, { -709, 10, -4 }, { 16319, 10, -4 }, { -14623, 10, -4 }, { 2718, 10, -4 }, { 22381, 10, -4 }, { 25016, 10, -4 }, { -21461, 10, -4 }, { 12852, 10, -4 }, { 10692, 10, -4 }, { 3771, 10, -4 }, { -548, 10, -4 }, { -747, 10, -3 }, { -9629, 10, -4 }, { -12187, 10, -4 }, { 8811, 10, -4 }, { -1301, 10, -3 }, { 11914, 10, -4 }, { -6311, 10, -4 }, { 32845, 10, -4 }, { 31068, 10, -4 }, { 2311, 10, -4 }, { -32, 10, -2 }, { -12803, 10, -4 }, { 7881, 10, -4 }, { -27226, 10, -4 }, { 20552, 10, -4 }, { 14069, 10, -4 }, { -26948, 10, -4 }, { -1933, 10, -4 }, { 4452, 10, -3 }, { 9433, 10, -4 }, { 7978, 10, -4 }, { -6356, 10, -4 }, { 31433, 10, -4 }, { 14174, 10, -4 }, { 28365, 10, -4 }, { 33217, 10, -4 }, { -24076, 10, -4 }, { -12824, 10, -4 }, { -30059, 10, -4 }, { 17769, 10, -4 }, { 5334, 10, -4 }, { -14469, 10, -4 }, { 4719, 10, -4 }, { -25768, 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 "0050970800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89864, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9654, 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 { "10622 236 17985828370561805759", "10928967 22 18259981583025543906", "11136131 41 17768527544688425952", "12373685 5 16153697705692479784", "12422481 6 16845304838319890749", "12633257 1 18057346027143913577", "13690498 29 17967817128188434084", "13782708 43 18259983798959259805", "13947947 140 18268717272055663719", "14068700 675 18341330076050682307", "14705955 166 17203336559093987650", "15001296 14 18190173683966671810", "15351334 14 12540692574939674873", "208703 8 18263376922187455579", "23569914 152 15504588877776560354", "2838139 119 9727366701071230758", "397830 11 17489867146551722386", "484985 159 18343581824841646903", "5080951 261 18262238824826686069", "513202 73 18040439893373850079" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70572, 10, -2 }, { 1696, 10, -2 }, { 448, 10, -2 }, { 281, 10, -2 }, { 1668, 10, -2 }, { 149, 10, -2 }, { 11, 10, -1 }, { -1718, 10, -2 }, { 106, 10, -2 }, { -348, 10, -2 }, { -42, 10, -2 }, { 29, 10, -2 }, { -27, 10, -2 }, { -184, 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 { 147925, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 62, 7, 47, 4, 123, 34, 95, 118, 26, 99, 86, 98, 130, 115, 30, 109, 42, 75, 65, 20, 96, 116, 29, 28, 37, 119, 12, 60, 124, 9, 52, 104, 102, 39, 87, 43, 35, 113, 105, 40, 77, 81, 107, 121, 106, 94, 69, 16, 48, 101, 27, 21, 33, 120, 68, 14, 73, 46, 53, 131, 22, 54, 129, 122, 72, 15, 74, 66, 91, 70, 19, 44, 63, 97, 64, 6, 88, 50, 5, 76, 31, 126, 103, 49, 82, 24, 11, 2, 89, 13, 110, 17, 92, 117, 51, 80, 8, 127, 36, 128, 93, 79, 111, 58, 85, 25, 90, 23, 18, 41, 84, 38, 67, 78, 61, 83, 3, 10, 32, 45, 55, 59, 71, 100, 56, 112, 125, 114, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.56", "10 -0.57", "11 -0.57", "12 -0.53", "13 -0.53", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.56", "19 0.28", "2 -0.56", "20 0.7", "21 0.28", "22 -0.28", "23 -0.12", "24 0.06", "25 -0.07", "26 -0.29", "27 0.66", "28 0.71", "29 0.14", "3 -0.68", "30 0.28", "31 0.14", "32 0.28", "33 -0.14", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 0.08", "4 -0.68", "48 0.4", "49 0.4", "5 -0.68", "50 0.4", "53 0.15", "54 0.15", "55 0.4", "6 -0.36", "66 0.15", "67 0.15", "68 0.15", "69 0.45", "7 -0.68", "70 0.45", "8 -0.43", "9 -0.43" } }, { 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 { 128, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 11 acceptor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "6 1 14 15 16 17 18 rings", "6 33 34 35 36 37 38 rings", "6 6 20 21 22 23 25 rings" } } }, count { heavy-atom 38, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }