PC-Compounds ::= { { id { id cid 21389287 }, 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 }, element { s, p, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 5, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 14, 4, 5, 6, 13, 16, 38, 39, 19, 22, 45, 22, 12, 13, 16, 15, 19, 37, 15, 28, 14, 29, 17, 18, 16, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 40, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44, 46 }, order { single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 12, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 40, 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 }, conformers { { x { { -22739, 10, -4 }, { -44438, 10, -4 }, { -2199, 10, -3 }, { -43619, 10, -4 }, { -60107, 10, -4 }, { -37896, 10, -4 }, { 18231, 10, -4 }, { 51666, 10, -4 }, { 40152, 10, -4 }, { -23486, 10, -4 }, { 6591, 10, -4 }, { -13269, 10, -4 }, { -3744, 10, -3 }, { -37909, 10, -4 }, { -6547, 10, -4 }, { -18114, 10, -4 }, { -50349, 10, -4 }, { -37043, 10, -4 }, { 18047, 10, -4 }, { 30583, 10, -4 }, { 36247, 10, -4 }, { 41045, 10, -4 }, { 32028, 10, -4 }, { 45658, 10, -4 }, { 3722, 10, -3 }, { 50848, 10, -4 }, { 46629, 10, -4 }, { -7776, 10, -4 }, { -4227, 10, -3 }, { -6524, 10, -4 }, { -50378, 10, -4 }, { -5947, 10, -3 }, { -51074, 10, -4 }, { -36386, 10, -4 }, { -28306, 10, -4 }, { -46002, 10, -4 }, { 752, 10, -3 }, { -46652, 10, -4 }, { -6628, 10, -3 }, { 27816, 10, -4 }, { 24684, 10, -4 }, { 48999, 10, -4 }, { 33929, 10, -4 }, { 58148, 10, -4 }, { 58308, 10, -4 }, { 50662, 10, -4 } }, y { { 3493, 10, -4 }, { -8165, 10, -4 }, { 23232, 10, -4 }, { 1515, 10, -4 }, { -8336, 10, -4 }, { -21477, 10, -4 }, { 9171, 10, -4 }, { 17818, 10, -4 }, { 28012, 10, -4 }, { 3845, 10, -4 }, { 12631, 10, -4 }, { 198, 10, -3 }, { 1998, 10, -4 }, { -3551, 10, -4 }, { 1474, 10, -3 }, { 15317, 10, -4 }, { 131, 10, -3 }, { -18844, 10, -4 }, { 9983, 10, -4 }, { 8206, 10, -4 }, { -5799, 10, -4 }, { 18994, 10, -4 }, { -16134, 10, -4 }, { -8313, 10, -4 }, { -28978, 10, -4 }, { -21158, 10, -4 }, { -31491, 10, -4 }, { -7405, 10, -4 }, { 1185, 10, -3 }, { 23343, 10, -4 }, { -2066, 10, -4 }, { -2549, 10, -4 }, { 12247, 10, -4 }, { -22308, 10, -4 }, { -22798, 10, -4 }, { -23519, 10, -4 }, { 13121, 10, -4 }, { -1834, 10, -4 }, { -13567, 10, -4 }, { 9468, 10, -4 }, { -1431, 10, -3 }, { -481, 10, -4 }, { -37026, 10, -4 }, { -23127, 10, -4 }, { 24879, 10, -4 }, { -41494, 10, -4 } }, z { { -2329, 10, -3 }, { 12179, 10, -4 }, { 16002, 10, -4 }, { 25026, 10, -4 }, { 8451, 10, -4 }, { 13584, 10, -4 }, { -16185, 10, -4 }, { 10593, 10, -4 }, { -6048, 10, -4 }, { 2631, 10, -4 }, { 3596, 10, -4 }, { -7711, 10, -4 }, { -824, 10, -4 }, { -15187, 10, -4 }, { -2462, 10, -4 }, { 7708, 10, -4 }, { -22622, 10, -4 }, { -15831, 10, -4 }, { -3916, 10, -4 }, { 4631, 10, -4 }, { 2868, 10, -4 }, { 2181, 10, -4 }, { 11234, 10, -4 }, { -7119, 10, -4 }, { 9616, 10, -4 }, { -8736, 10, -4 }, { -368, 10, -4 }, { -6462, 10, -4 }, { -401, 10, -4 }, { -9255, 10, -4 }, { -33053, 10, -4 }, { -17945, 10, -4 }, { -22649, 10, -4 }, { -2622, 10, -3 }, { -10545, 10, -4 }, { -11607, 10, -4 }, { 13713, 10, -4 }, { 33732, 10, -4 }, { 13994, 10, -4 }, { 15194, 10, -4 }, { 19033, 10, -4 }, { -13866, 10, -4 }, { 16125, 10, -4 }, { -16533, 10, -4 }, { 9093, 10, -4 }, { -1636, 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 "01465FE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 345656, 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 { 80211, 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 { "10319926 262 14836404722458516294", "11595378 159 17632865226075905969", "12107183 9 17769097843678270704", "12422481 6 17488475087316038767", "12596602 18 17988369268655148483", "12633257 1 16415479354679551097", "12788726 201 17704070715850819521", "13167823 11 18342740684970775856", "13533116 47 18412547617176631888", "13583140 156 18339353166913279189", "13690498 29 18194694670359706196", "13726171 33 16414931824165703912", "14251757 17 17676203559174335707", "14910302 57 17313095324453272207", "15537594 2 18271813466153233308", "17349148 13 18060410296629416119", "17857418 61 18059847342507738126", "19377110 9 17917703630684141256", "193927 3 18340206280825676686", "20554085 129 15625670376283988187", "20645477 70 18336530660761608228", "20693207 138 17894352159430339686", "21033650 10 15575273156279840764", "21623969 137 18187927330276525458", "22393880 68 17458617874559343482", "22907989 373 13118296849453425889", "235170 7 17458057179437132086", "23557571 272 16877937278581099589", "23559900 14 18187078460219064484", "23598288 3 17846214419454078501", "239999 70 18113616807470934000", "25222932 49 17698991100911065966", "312423 11 18342463608257087916", "314194 84 18270959145465658608", "34797466 226 16878234142050786869", "46194498 28 16733561514459451150", "5104073 3 17418373605709483490", "5486654 36 18195532497845524658", "7237137 82 11891636640738047545", "960060 61 17677047932981552486", "9709674 26 18261104162901125340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5123, 10, -1 }, { 138, 10, -1 }, { 292, 10, -2 }, { 197, 10, -2 }, { 67, 10, -2 }, { 71, 10, -2 }, { 22, 10, -2 }, { 571, 10, -2 }, { -58, 10, -2 }, { 443, 10, -2 }, { -53, 10, -2 }, { -309, 10, -2 }, { 14, 10, -2 }, { 5, 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 { 1060095, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2951, 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, 363, 336, 122, 250, 427, 212, 263, 44, 259, 347, 120, 188, 278, 145, 437, 433, 81, 411, 345, 164, 352, 301, 209, 369, 167, 124, 395, 381, 103, 313, 97, 360, 372, 63, 434, 184, 222, 210, 150, 408, 126, 255, 80, 285, 277, 414, 25, 389, 148, 206, 298, 231, 366, 75, 243, 378, 275, 355, 135, 234, 419, 133, 399, 338, 357, 323, 227, 306, 299, 134, 186, 157, 335, 224, 274, 304, 88, 400, 130, 39, 431, 282, 436, 426, 287, 223, 228, 412, 204, 351, 94, 240, 422, 174, 141, 232, 284, 341, 214, 423, 374, 356, 213, 198, 424, 415, 105, 5, 354, 96, 83, 273, 370, 270, 123, 165, 156, 290, 331, 377, 348, 315, 32, 257, 430, 305, 322, 140, 276, 385, 346, 417, 172, 396, 416, 289, 266, 380, 149, 196, 406, 187, 384, 41, 61, 111, 185, 143, 272, 317, 303, 100, 244, 77, 280, 59, 152, 13, 226, 321, 171, 362, 388, 264, 397, 73, 359, 405, 293, 332, 343, 418, 20, 62, 101, 386, 383, 202, 116, 92, 192, 428, 9, 99, 113, 393, 229, 211, 108, 432, 373, 292, 241, 253, 93, 294, 173, 51, 72, 109, 312, 112, 365, 82, 71, 201, 42, 69, 314, 131, 37, 195, 429, 205, 110, 169, 154, 170, 18, 421, 191, 24, 138, 344, 175, 221, 102, 353, 327, 98, 379, 158, 382, 197, 36, 66, 300, 260, 271, 70, 376, 3, 162, 7, 308, 160, 320, 318, 310, 435, 337, 392, 53, 54, 6, 136, 407, 177, 115, 398, 46, 153, 233, 410, 17, 217, 29, 297, 125, 216, 90, 242, 409, 401, 256, 55, 203, 252, 402, 22, 361, 230, 67, 176, 48, 144, 40, 65, 57, 254, 364, 147, 118, 358, 325, 64, 19, 349, 27, 302, 181, 390, 179, 403, 180, 394, 425, 333, 31, 387, 91, 30, 117, 330, 74, 106, 215, 52, 340, 178, 23, 121, 155, 281, 258, 319, 26, 21, 86, 194, 311, 367, 295, 129, 326, 76, 84, 12, 208, 151, 207, 368, 220, 168, 79, 420, 15, 87, 238, 190, 159, 248, 279, 89, 251, 225, 161, 34, 283, 324, 269, 261, 182, 199, 247, 58, 334, 35, 296, 189, 10, 200, 268, 47, 350, 45, 78, 166, 245, 146, 342, 28, 139, 50, 127, 375, 391, 60, 183, 8, 307, 309, 38, 132, 33, 56, 104, 291, 11, 95, 137, 14, 237, 404, 114, 239, 107, 265, 16, 413, 249, 49, 119, 68, 288, 163, 4, 262, 286, 218, 371, 267, 329, 235, 43, 328, 339, 219, 2, 85, 193, 142, 128, 236, 246, 316 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.45", "10 -0.59", "11 -0.65", "12 0.44", "13 0.3", "14 0.23", "15 0.28", "16 0.58", "19 0.57", "2 1.24", "20 0.27", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "37 0.37", "38 0.5", "39 0.5", "4 -0.77", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "46 0.15", "5 -0.77", "6 -0.7", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 68, 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 { "15", "1 11 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 14 17 18 hydrophobe", "3 8 9 22 anion", "4 10 12 15 16 rings", "4 2 4 5 6 anion", "6 21 23 24 25 26 27 rings", "7 1 10 12 13 14 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }