PC-Compounds ::= { { id { id cid 66879385 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 4, 11, 8, 11, 14, 10, 11, 10, 12, 35, 36, 7, 10, 19, 20, 9, 13, 12, 21, 22, 15, 16, 23, 24, 17, 25, 26, 27, 28, 18, 29, 30, 31, 32, 18, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 16973, 10, -4 }, { 29626, 10, -4 }, { 8276, 10, -4 }, { 1987, 10, -4 }, { 39677, 10, -4 }, { -13681, 10, -4 }, { -21935, 10, -4 }, { 3133, 10, -3 }, { -31436, 10, -4 }, { -692, 10, -4 }, { 18604, 10, -4 }, { 37991, 10, -4 }, { -20034, 10, -4 }, { 40768, 10, -4 }, { -39036, 10, -4 }, { -3365, 10, -3 }, { -27634, 10, -4 }, { -37135, 10, -4 }, { -19435, 10, -4 }, { -11104, 10, -4 }, { 37305, 10, -4 }, { 21569, 10, -4 }, { 31981, 10, -4 }, { 47803, 10, -4 }, { -12659, 10, -4 }, { 37382, 10, -4 }, { 4502, 10, -3 }, { 48915, 10, -4 }, { -46484, 10, -4 }, { -37559, 10, -4 }, { -24401, 10, -4 }, { -40973, 10, -4 }, { -26151, 10, -4 }, { -43051, 10, -4 }, { 43683, 10, -4 }, { 30566, 10, -4 } }, y { { -26098, 10, -4 }, { -31, 10, -2 }, { -2847, 10, -4 }, { -25504, 10, -4 }, { 30654, 10, -4 }, { -8407, 10, -4 }, { 903, 10, -4 }, { 11575, 10, -4 }, { -397, 10, -3 }, { -12567, 10, -4 }, { -9015, 10, -4 }, { 16176, 10, -4 }, { 14654, 10, -4 }, { -10904, 10, -4 }, { 4908, 10, -4 }, { -1865, 10, -3 }, { 23533, 10, -4 }, { 18659, 10, -4 }, { -17235, 10, -4 }, { -3515, 10, -4 }, { 14544, 10, -4 }, { 16444, 10, -4 }, { 13264, 10, -4 }, { 1143, 10, -3 }, { 18606, 10, -4 }, { -166, 10, -2 }, { -17713, 10, -4 }, { -4383, 10, -4 }, { 1284, 10, -4 }, { -23033, 10, -4 }, { -23729, 10, -4 }, { -20751, 10, -4 }, { 3424, 10, -3 }, { 25574, 10, -4 }, { 3362, 10, -3 }, { 35172, 10, -4 } }, z { { 1417, 10, -4 }, { 6882, 10, -4 }, { -3669, 10, -4 }, { -6009, 10, -4 }, { -5723, 10, -4 }, { -14362, 10, -4 }, { -6102, 10, -4 }, { 7133, 10, -4 }, { 2873, 10, -4 }, { -7772, 10, -4 }, { 1643, 10, -4 }, { -5769, 10, -4 }, { -7462, 10, -4 }, { 12651, 10, -4 }, { 10487, 10, -4 }, { 4502, 10, -4 }, { 153, 10, -4 }, { 9128, 10, -4 }, { -17387, 10, -4 }, { -2386, 10, -3 }, { 15846, 10, -4 }, { 8377, 10, -4 }, { -14458, 10, -4 }, { -6882, 10, -4 }, { -144, 10, -2 }, { 21372, 10, -4 }, { 5198, 10, -4 }, { 15992, 10, -4 }, { 17523, 10, -4 }, { -4735, 10, -4 }, { 7391, 10, -4 }, { 1238, 10, -3 }, { -901, 10, -4 }, { 15057, 10, -4 }, { -14612, 10, -4 }, { -5047, 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 "03FC7F9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 384481, 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 { 30686, 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 18410292531945288155", "11615756 256 18341897372252563808", "12173636 292 18198897205269052086", "12251169 10 18263082128511371231", "12403259 118 18338786840935721545", "12633257 1 18187923911392919763", "13583140 156 17459452386715505690", "13897977 13 18410857681048506917", "14026960 21 18409449184761517549", "14289901 80 18408602552418980747", "14787075 74 17754452675045139875", "15342168 16 18272939280562020085", "15475509 84 14303044401348368545", "17834072 14 8069751741364308028", "18186145 218 17632295640498342734", "20681677 76 18191017903191612157", "21503847 285 18338520746753758322", "21524375 3 18201990040946348350", "21756936 100 18198904893540125564", "21864079 5 18413105087057998428", "23559900 14 18194122915275356751", "2637199 183 18337685195405551108", "27216 239 18201430355673980515", "38570 142 17751378372674439900", "474 4 18338792329924888090", "49207404 50 18336273383119206619", "6287921 2 18334590035338759420", "633830 44 18343304764584940566", "6338986 31 9151185250648983838", "7097593 13 17970900055734874578", "7808743 9 18124316262390074608", "9882013 296 18113619035783552361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35436, 10, -2 }, { 847, 10, -2 }, { 313, 10, -2 }, { 114, 10, -2 }, { 23, 10, -1 }, { 64, 10, -2 }, { 0, 10, 0 }, { 421, 10, -2 }, { 265, 10, -2 }, { 147, 10, -2 }, { -31, 10, -2 }, { -7, 10, -2 }, { -4, 10, -2 }, { -93, 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 { 723077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2082, 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, 327, 433, 497, 111, 113, 413, 460, 153, 238, 420, 47, 458, 133, 221, 472, 99, 395, 463, 211, 23, 448, 478, 319, 477, 491, 36, 440, 363, 246, 418, 495, 467, 132, 288, 408, 449, 479, 489, 383, 38, 233, 374, 300, 410, 425, 367, 254, 253, 277, 260, 317, 52, 138, 384, 66, 293, 360, 194, 247, 323, 346, 7, 358, 294, 307, 368, 441, 494, 394, 161, 412, 427, 274, 429, 434, 292, 482, 404, 340, 476, 229, 409, 208, 407, 104, 430, 424, 341, 279, 257, 488, 414, 376, 195, 378, 401, 362, 446, 51, 80, 496, 95, 295, 398, 128, 31, 265, 204, 298, 127, 139, 202, 203, 196, 481, 243, 96, 242, 450, 435, 197, 372, 20, 335, 53, 28, 281, 179, 297, 167, 115, 303, 336, 354, 252, 16, 119, 459, 444, 131, 286, 366, 485, 432, 136, 350, 473, 266, 180, 312, 149, 3, 431, 33, 175, 318, 490, 159, 130, 269, 324, 439, 191, 44, 419, 464, 397, 334, 182, 32, 468, 207, 65, 216, 42, 406, 400, 110, 457, 484, 157, 493, 256, 487, 262, 399, 50, 190, 109, 359, 423, 352, 15, 454, 375, 263, 234, 332, 134, 171, 72, 365, 209, 333, 85, 258, 244, 82, 71, 239, 178, 185, 453, 314, 19, 379, 492, 125, 273, 118, 158, 186, 337, 56, 436, 144, 250, 222, 106, 393, 81, 25, 353, 345, 184, 98, 443, 26, 192, 146, 356, 165, 326, 426, 9, 387, 69, 48, 240, 103, 27, 284, 83, 177, 344, 166, 124, 63, 392, 148, 311, 456, 201, 287, 88, 461, 411, 308, 417, 37, 445, 120, 227, 285, 200, 91, 347, 328, 142, 422, 415, 116, 442, 447, 49, 280, 5, 34, 228, 339, 462, 421, 248, 259, 8, 329, 145, 321, 156, 198, 54, 390, 403, 261, 155, 451, 21, 469, 382, 301, 305, 17, 251, 304, 59, 205, 39, 43, 402, 57, 84, 107, 351, 112, 388, 92, 97, 55, 348, 275, 226, 79, 77, 310, 290, 389, 150, 271, 187, 61, 214, 163, 121, 213, 35, 486, 322, 75, 291, 58, 174, 276, 224, 181, 24, 349, 316, 377, 480, 245, 381, 241, 164, 162, 498, 272, 370, 154, 320, 302, 13, 475, 67, 173, 129, 267, 210, 237, 137, 126, 183, 225, 189, 64, 60, 452, 215, 45, 309, 264, 70, 102, 331, 357, 4, 168, 355, 268, 74, 315, 12, 147, 249, 391, 68, 89, 143, 193, 2, 364, 371, 299, 40, 396, 369, 428, 6, 114, 231, 455, 373, 306, 474, 235, 29, 170, 199, 160, 466, 10, 342, 176, 94, 105, 100, 380, 270, 22, 172, 11, 330, 278, 236, 206, 282, 470, 212, 78, 87, 122, 135, 343, 232, 14, 296, 416, 108, 41, 223, 46, 438, 283, 169, 325, 188, 471, 255, 361, 483, 62, 151, 219, 76, 90, 18, 217, 73, 152, 30, 140, 437, 338, 220, 385, 141, 405, 313, 101, 86, 117, 123, 465, 218, 289, 93, 386, 230 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.34", "11 0.46", "12 0.27", "13 -0.15", "14 0.37", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "2 -0.82", "25 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.36", "36 0.36", "4 -0.51", "5 -0.99", "6 0.32", "7 -0.14", "8 0.37", "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 { "6", "1 5 cation", "1 5 donor", "3 2 3 11 cation", "3 3 4 10 cation", "5 1 3 4 10 11 rings", "6 7 9 13 15 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }