PC-Compounds ::= { { id { id cid 53437091 }, 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 { br, o, o, 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, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 11, 26, 11, 5, 6, 12, 13, 7, 14, 15, 8, 16, 17, 9, 18, 19, 10, 20, 11, 21, 22, 23, 24, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 20, 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 }, conformers { { x { { 2875, 10, -3 }, { -27887, 10, -4 }, { -33054, 10, -4 }, { 7688, 10, -4 }, { -4052, 10, -4 }, { 20452, 10, -4 }, { -16901, 10, -4 }, { 31841, 10, -4 }, { -23425, 10, -4 }, { 45286, 10, -4 }, { -28697, 10, -4 }, { 9824, 10, -4 }, { 4717, 10, -4 }, { -6341, 10, -4 }, { -788, 10, -4 }, { 23646, 10, -4 }, { 18188, 10, -4 }, { -24046, 10, -4 }, { -14608, 10, -4 }, { 32291, 10, -4 }, { -31944, 10, -4 }, { -16322, 10, -4 }, { 45312, 10, -4 }, { 5336, 10, -3 }, { 47693, 10, -4 }, { -31239, 10, -4 } }, y { { -20387, 10, -4 }, { -19025, 10, -4 }, { -1602, 10, -4 }, { 723, 10, -3 }, { 13743, 10, -4 }, { 632, 10, -3 }, { 15864, 10, -4 }, { -1026, 10, -4 }, { 2989, 10, -4 }, { 1709, 10, -4 }, { -5815, 10, -4 }, { 12937, 10, -4 }, { -2815, 10, -4 }, { 7847, 10, -4 }, { 23577, 10, -4 }, { 16568, 10, -4 }, { 1528, 10, -4 }, { 2143, 10, -3 }, { 22225, 10, -4 }, { 1677, 10, -4 }, { 5477, 10, -4 }, { -2706, 10, -4 }, { -1331, 10, -4 }, { -3708, 10, -4 }, { 12385, 10, -4 }, { -24641, 10, -4 } }, z { { 218, 10, -3 }, { 1672, 10, -4 }, { -11947, 10, -4 }, { 3999, 10, -4 }, { -336, 10, -3 }, { -4463, 10, -4 }, { 4743, 10, -4 }, { 2667, 10, -4 }, { 9754, 10, -4 }, { -3931, 10, -4 }, { -1313, 10, -4 }, { 1312, 10, -3 }, { 7181, 10, -4 }, { -12321, 10, -4 }, { -6987, 10, -4 }, { -6756, 10, -4 }, { -14071, 10, -4 }, { -1444, 10, -4 }, { 13379, 10, -4 }, { 13266, 10, -4 }, { 16186, 10, -4 }, { 15834, 10, -4 }, { -14459, 10, -4 }, { 112, 10, -3 }, { -3504, 10, -4 }, { -5639, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F62A300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 66478, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 31451, 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 { "12932764 1 18270968946918839824", "14251705 54 18047478004152133499", "18342897 69 18271246006558316000", "19107657 46 18411140246704402038", "20201158 50 18334295370470139514", "20211469 26 18060697303682479837", "20281407 28 18411980256444908192", "20281475 54 18410296895600197872", "20645477 70 18262232201649271758", "20653085 51 8430313567011066932", "20828058 19 18343013389687526053", "22485316 2 18411980235028132888", "23402539 116 17022620862918863372", "3248919 1 17603879875017361472", "58051976 378 18410014334487267932", "581208 293 18334576824520386498", "58999712 31 18411700971859398354", "9882013 296 17346875667643419500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22058, 10, -2 }, { 768, 10, -2 }, { 188, 10, -2 }, { 89, 10, -2 }, { 324, 10, -2 }, { 86, 10, -2 }, { 3, 10, -2 }, { 214, 10, -2 }, { 82, 10, -2 }, { -9, 10, -2 }, { -12, 10, -2 }, { -43, 10, -2 }, { -3, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 390045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1455, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 254, 16, 358, 286, 74, 307, 108, 8, 282, 14, 309, 276, 6, 48, 315, 33, 32, 345, 272, 274, 302, 306, 172, 250, 277, 118, 198, 9, 284, 318, 72, 43, 303, 96, 135, 30, 253, 10, 294, 252, 109, 353, 41, 255, 293, 100, 350, 364, 7, 166, 308, 343, 223, 98, 312, 37, 267, 317, 342, 324, 66, 314, 311, 139, 151, 210, 270, 367, 328, 31, 24, 70, 193, 336, 49, 154, 157, 316, 266, 140, 331, 35, 321, 150, 305, 58, 288, 106, 204, 202, 112, 248, 341, 67, 338, 322, 220, 260, 279, 186, 228, 121, 330, 273, 181, 107, 297, 1, 194, 95, 78, 265, 57, 363, 310, 262, 65, 368, 68, 346, 196, 268, 360, 4, 163, 155, 333, 80, 156, 369, 229, 94, 251, 144, 280, 153, 291, 51, 26, 84, 325, 334, 199, 365, 2, 271, 79, 354, 5, 124, 300, 207, 244, 214, 86, 29, 169, 327, 351, 73, 240, 114, 362, 209, 132, 283, 44, 320, 173, 131, 13, 178, 264, 129, 259, 27, 127, 289, 102, 269, 76, 292, 197, 359, 298, 59, 247, 235, 42, 52, 347, 113, 201, 47, 28, 249, 60, 71, 146, 125, 103, 296, 162, 192, 233, 211, 319, 142, 355, 184, 226, 56, 206, 285, 18, 243, 161, 116, 34, 361, 19, 281, 89, 301, 88, 180, 160, 175, 50, 275, 168, 278, 110, 329, 188, 45, 290, 15, 46, 366, 304, 36, 61, 165, 231, 208, 203, 340, 237, 87, 39, 256, 323, 246, 348, 137, 136, 85, 261, 287, 191, 339, 245, 167, 179, 128, 332, 138, 38, 75, 147, 122, 195, 221, 239, 143, 141, 120, 356, 115, 54, 170, 119, 263, 230, 164, 185, 187, 257, 212, 219, 11, 222, 349, 357, 241, 344, 77, 20, 218, 55, 93, 117, 92, 174, 234, 40, 216, 337, 158, 83, 183, 90, 22, 352, 81, 313, 227, 97, 63, 99, 295, 17, 53, 232, 213, 189, 152, 148, 171, 326, 104, 101, 134, 23, 200, 111, 21, 133, 299, 159, 91, 177, 145, 149, 215, 335, 12, 176, 25, 126, 82, 69, 182, 225, 190, 242, 217, 258, 64, 224, 238, 105, 123, 62, 205, 236, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.23", "11 0.66", "2 -0.65", "26 0.5", "3 -0.57", "8 0.23", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 1 8 10 hydrophobe", "3 2 3 11 anion", "5 4 5 6 7 9 hydrophobe" } } }, count { heavy-atom 11, 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 1 } } }