PC-Compounds ::= { { id { id cid 24841683 }, 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 }, element { cl, cl, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 6, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 12, 19, 4, 5, 6, 7, 9, 10, 11, 9, 12, 13, 19, 14, 20, 21, 15, 22, 23, 16, 17, 24, 25, 26, 27, 28, 29, 30, 18, 31, 18, 32, 33, 34 }, order { single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 9, ltop 4, lbottom 8, right 19, rtop 34, rbottom 2, 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 }, conformers { { x { { 13964, 10, -4 }, { 14768, 10, -4 }, { -19504, 10, -4 }, { -3954, 10, -4 }, { -24329, 10, -4 }, { -26718, 10, -4 }, { -22067, 10, -4 }, { 19131, 10, -4 }, { 5592, 10, -4 }, { -36657, 10, -4 }, { -24774, 10, -4 }, { 2377, 10, -3 }, { 27383, 10, -4 }, { -39136, 10, -4 }, { -32247, 10, -4 }, { 36661, 10, -4 }, { 40274, 10, -4 }, { 44912, 10, -4 }, { 293, 10, -3 }, { -36234, 10, -4 }, { -44667, 10, -4 }, { -14097, 10, -4 }, { -28352, 10, -4 }, { 23935, 10, -4 }, { -39426, 10, -4 }, { -31066, 10, -4 }, { -486, 10, -2 }, { -42951, 10, -4 }, { -28857, 10, -4 }, { -30935, 10, -4 }, { 40435, 10, -4 }, { 46698, 10, -4 }, { 54949, 10, -4 }, { -676, 10, -3 } }, y { { 1471, 10, -4 }, { 30947, 10, -4 }, { -615, 10, -4 }, { -3966, 10, -4 }, { 7088, 10, -4 }, { -15069, 10, -4 }, { 6711, 10, -4 }, { 381, 10, -4 }, { 5559, 10, -4 }, { 14069, 10, -4 }, { -22589, 10, -4 }, { -1774, 10, -4 }, { -2376, 10, -4 }, { 20372, 10, -4 }, { -35444, 10, -4 }, { -6687, 10, -4 }, { -7287, 10, -4 }, { -9443, 10, -4 }, { 18652, 10, -4 }, { 21734, 10, -4 }, { 7029, 10, -4 }, { -24574, 10, -4 }, { -16846, 10, -4 }, { -768, 10, -4 }, { 12808, 10, -4 }, { 27309, 10, -4 }, { 25854, 10, -4 }, { -33636, 10, -4 }, { -41286, 10, -4 }, { -41484, 10, -4 }, { -8424, 10, -4 }, { -9435, 10, -4 }, { -13267, 10, -4 }, { 23003, 10, -4 } }, z { { 24882, 10, -4 }, { -3981, 10, -4 }, { -8957, 10, -4 }, { -5936, 10, -4 }, { 4455, 10, -4 }, { -772, 10, -3 }, { -21819, 10, -4 }, { -1963, 10, -4 }, { -4718, 10, -4 }, { 4153, 10, -4 }, { 4131, 10, -4 }, { 11015, 10, -4 }, { -12866, 10, -4 }, { 17426, 10, -4 }, { 3151, 10, -4 }, { 13087, 10, -4 }, { -10792, 10, -4 }, { 2184, 10, -4 }, { -5732, 10, -4 }, { -365, 10, -3 }, { 1681, 10, -4 }, { 5482, 10, -4 }, { 12732, 10, -4 }, { -23055, 10, -4 }, { 25342, 10, -4 }, { 2002, 10, -3 }, { 17501, 10, -4 }, { 1699, 10, -4 }, { -5471, 10, -4 }, { 12176, 10, -4 }, { 23133, 10, -4 }, { -19281, 10, -4 }, { 3797, 10, -4 }, { -7655, 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 "017B0DD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 351288, 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 { 10148, 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 { "124424 183 16845289397848904752", "12553582 1 18262232223150111716", "12596599 1 18335129925375352625", "12633257 1 18338249201820700249", "12932764 1 17748819722135388964", "13140716 1 18412263964588529705", "14178342 30 18413102857648335299", "15295992 7 17346884451073131811", "15375462 189 17749108859565818760", "16752209 62 17899111854946334933", "16945 1 18263352621072187444", "18522851 12 17967813825437678314", "20600515 1 18341328912336428784", "20645477 70 17901654192445071887", "23503958 8 18411979182534675626", "23558518 356 18191035697161848625", "23559900 14 18267013037241606815", "312423 11 18263654029044658423", "5104073 3 18341324553229090450", "5486654 36 18261122901669631171", "5902787 121 18335133224300547884", "74978 22 18335696169790424237", "81228 2 18127118676731564828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37512, 10, -2 }, { 796, 10, -2 }, { 293, 10, -2 }, { 181, 10, -2 }, { 51, 10, -2 }, { 64, 10, -2 }, { -62, 10, -2 }, { 224, 10, -2 }, { -123, 10, -2 }, { -34, 10, -1 }, { -19, 10, -2 }, { 15, 10, -2 }, { -34, 10, -2 }, { -78, 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 { 726729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2294, 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 { 1, 118, 185, 95, 43, 166, 27, 253, 40, 268, 141, 133, 236, 13, 159, 196, 217, 105, 49, 121, 98, 263, 215, 61, 251, 71, 155, 175, 279, 269, 23, 41, 22, 89, 42, 93, 31, 243, 104, 38, 259, 21, 267, 168, 81, 224, 280, 119, 265, 108, 59, 204, 257, 107, 256, 199, 146, 7, 137, 64, 160, 24, 26, 154, 127, 14, 223, 153, 176, 85, 16, 3, 255, 109, 8, 55, 262, 271, 80, 39, 194, 211, 212, 222, 163, 147, 191, 207, 79, 169, 17, 152, 11, 28, 274, 72, 219, 30, 249, 51, 229, 281, 70, 180, 270, 260, 2, 214, 74, 261, 165, 68, 75, 54, 246, 226, 25, 189, 158, 67, 167, 240, 161, 139, 170, 84, 82, 88, 238, 53, 56, 36, 9, 276, 193, 225, 47, 130, 50, 172, 114, 117, 91, 178, 264, 216, 99, 52, 192, 188, 208, 282, 278, 183, 190, 12, 227, 73, 110, 209, 220, 195, 77, 135, 10, 149, 202, 205, 241, 120, 115, 116, 123, 136, 232, 171, 57, 266, 90, 44, 157, 34, 156, 213, 32, 126, 5, 35, 46, 63, 37, 6, 15, 128, 48, 239, 58, 248, 145, 234, 102, 179, 122, 198, 150, 96, 33, 106, 144, 254, 19, 148, 101, 275, 83, 69, 124, 235, 230, 134, 252, 66, 237, 140, 250, 186, 100, 86, 111, 203, 4, 112, 131, 245, 277, 200, 29, 60, 187, 103, 45, 173, 218, 125, 143, 78, 174, 87, 65, 162, 142, 94, 206, 151, 97, 129, 231, 182, 272, 233, 197, 92, 273, 258, 18, 138, 181, 76, 247, 113, 164, 201, 221, 244, 20, 184, 242, 177, 210, 132, 228, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.28", "11 0.28", "12 0.18", "13 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.01", "2 -0.14", "24 0.15", "3 1.51", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.35", "5 -0.55", "6 -0.55", "7 -0.7", "8 0.03", "9 0.05" } }, { 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 { 7, 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 { "2", "1 7 acceptor", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }