PC-Compounds ::= { { id { id cid 66045161 }, 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 }, element { cl, cl, cl, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 10, 11, 15, 8, 7, 8, 16, 17, 8, 9, 18, 19, 10, 20, 21, 11, 12, 22, 23, 13, 14, 24, 15, 25, 15, 26 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -64219, 10, -4 }, { 8621, 10, -4 }, { 53201, 10, -4 }, { -1092, 10, -3 }, { -2751, 10, -3 }, { -2319, 10, -4 }, { -38042, 10, -4 }, { -13305, 10, -4 }, { 11556, 10, -4 }, { -52107, 10, -4 }, { 17231, 10, -4 }, { 18757, 10, -4 }, { 30109, 10, -4 }, { 31636, 10, -4 }, { 37312, 10, -4 }, { -28608, 10, -4 }, { -28796, 10, -4 }, { -3638, 10, -4 }, { -3767, 10, -4 }, { -36713, 10, -4 }, { -36576, 10, -4 }, { -5373, 10, -3 }, { -53945, 10, -4 }, { 14479, 10, -4 }, { 34552, 10, -4 }, { 37129, 10, -4 } }, y { { -996, 10, -4 }, { -24337, 10, -4 }, { 104, 10, -3 }, { -643, 10, -4 }, { 324, 10, -3 }, { 3747, 10, -4 }, { 872, 10, -4 }, { 1849, 10, -4 }, { 2742, 10, -4 }, { 1951, 10, -4 }, { -9561, 10, -4 }, { 14516, 10, -4 }, { -10091, 10, -4 }, { 13987, 10, -4 }, { 1684, 10, -4 }, { 13326, 10, -4 }, { -4024, 10, -4 }, { -3573, 10, -4 }, { 13624, 10, -4 }, { 8167, 10, -4 }, { -906, 10, -3 }, { -5432, 10, -4 }, { 11925, 10, -4 }, { 24189, 10, -4 }, { -19678, 10, -4 }, { 23243, 10, -4 } }, z { { -10637, 10, -4 }, { 5449, 10, -4 }, { -10836, 10, -4 }, { -9951, 10, -4 }, { 7123, 10, -4 }, { 12177, 10, -4 }, { -368, 10, -3 }, { 1858, 10, -4 }, { 641, 10, -3 }, { 205, 10, -3 }, { 3094, 10, -4 }, { 4389, 10, -4 }, { -2241, 10, -4 }, { -944, 10, -4 }, { -426, 10, -3 }, { 1126, 10, -3 }, { 15225, 10, -4 }, { 20224, 10, -4 }, { 16729, 10, -4 }, { -11769, 10, -4 }, { -8113, 10, -4 }, { 996, 10, -3 }, { 6154, 10, -4 }, { 6888, 10, -4 }, { -4834, 10, -4 }, { -2468, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03EFC4E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 236126, 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 { "10366900 7 18334296461634543049", "10693767 8 18129666279781124974", "11471102 20 18409451375479714272", "117890 112 13623522451275217685", "12236239 1 17704077278312765680", "12616999 72 18335699416585298362", "12730499 353 18187089459566869939", "13760787 19 18343861122190940375", "13836976 161 18411983567764505854", "14115302 16 15626223545958540068", "14251717 144 18410856533875527058", "14251718 22 17821447976463296847", "14252887 29 9223241745196746552", "14528608 73 18408600383829494877", "14576447 43 18059858342013889406", "14911166 2 18411711993399282804", "15048467 5 14129058127702073621", "15375358 24 17313105246370713707", "16945 1 18339376218767024208", "17834072 33 18342452660638287839", "17834076 25 15285357327766174797", "18186145 218 18412541037497802264", "200 152 18202284688909145473", "20344682 1 17676211264461527022", "20645477 70 18339358565850511967", "21637258 2 16128374822884956868", "22289505 5 18114170900806626549", "22713019 99 18201167589738360814", "23402539 116 16298389097241622626", "23402655 69 18410012113451267873", "23557571 272 16515679988502778455", "23558518 356 17467627535141412680", "23590187 302 18272650151441787841", "25 1 18335707122152090906", "2748010 2 17981343480101568208", "2871803 45 18411700963142687809", "29717793 49 17489874825478870181", "300161 21 13334731341515692337", "3060560 45 18408322194260146438", "33382 64 15267075700755030022", "3472631 163 15647061490254382439", "4047638 21 17313106354161084984", "42 15 11383832675658880337", "465052 167 16916786340294744605", "4990 188 17989213641602281519", "522135 26 18343579638091356737", "5374978 207 11963384142073202397", "8272917 22 18269278971945819275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30843, 10, -2 }, { 1192, 10, -2 }, { 148, 10, -2 }, { 106, 10, -2 }, { 1533, 10, -2 }, { 78, 10, -2 }, { -6, 10, -2 }, { -132, 10, -2 }, { -551, 10, -2 }, { -133, 10, -2 }, { 28, 10, -2 }, { 17, 10, -2 }, { -3, 10, -2 }, { -15, 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 { 59888, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1896, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 282, 192, 272, 72, 157, 110, 170, 126, 238, 297, 182, 185, 214, 241, 302, 104, 20, 253, 108, 234, 137, 16, 9, 148, 215, 295, 322, 281, 248, 198, 147, 201, 271, 101, 36, 128, 225, 236, 318, 145, 291, 41, 188, 218, 82, 65, 47, 301, 255, 239, 169, 249, 91, 93, 10, 242, 159, 308, 160, 233, 183, 24, 269, 14, 127, 181, 276, 18, 235, 178, 122, 6, 207, 223, 131, 292, 177, 193, 167, 309, 273, 199, 140, 186, 264, 221, 259, 303, 112, 124, 216, 229, 230, 243, 28, 33, 280, 39, 277, 220, 113, 180, 320, 246, 98, 286, 164, 95, 213, 26, 15, 211, 165, 312, 202, 143, 319, 13, 306, 30, 252, 210, 263, 191, 56, 307, 21, 71, 311, 313, 134, 4, 97, 278, 88, 209, 296, 27, 57, 224, 184, 114, 87, 125, 89, 227, 142, 175, 262, 195, 53, 120, 168, 144, 75, 222, 266, 228, 226, 267, 37, 268, 293, 94, 275, 111, 59, 189, 50, 161, 135, 69, 244, 304, 231, 68, 288, 197, 155, 102, 129, 117, 163, 194, 258, 156, 172, 62, 300, 245, 106, 287, 283, 7, 54, 196, 203, 48, 116, 154, 321, 23, 174, 74, 55, 217, 32, 139, 119, 315, 11, 109, 43, 121, 85, 146, 29, 61, 103, 187, 317, 153, 176, 2, 179, 45, 274, 92, 237, 51, 171, 205, 5, 35, 90, 73, 270, 251, 84, 133, 130, 67, 70, 46, 105, 151, 34, 138, 200, 3, 115, 22, 76, 64, 63, 289, 149, 44, 152, 123, 19, 66, 257, 204, 81, 60, 247, 40, 12, 80, 107, 212, 254, 79, 206, 99, 261, 173, 38, 132, 150, 8, 158, 166, 310, 31, 86, 49, 42, 96, 240, 219, 118, 298, 162, 83, 78, 136, 305, 25, 52, 316, 17, 299, 260, 314, 208, 285, 190, 290, 294, 256, 100, 141, 58, 232, 77, 279, 284, 250, 265 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.29", "10 0.29", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.18", "24 0.15", "25 0.15", "26 0.15", "3 -0.18", "4 -0.57", "5 0.06", "6 0.2", "8 0.45", "9 -0.14" } }, { 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 { 5, 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 4 acceptor", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 3 } } }