PC-Compounds ::= { { id { id cid 3016180 }, 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 { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 13, 12, 33, 12, 13, 20, 36, 20, 8, 9, 10, 21, 11, 22, 23, 12, 24, 25, 26, 27, 28, 29, 30, 14, 15, 16, 17, 20, 18, 31, 19, 32, 19, 34, 35 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 21, 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 }, conformers { { x { { 3031, 10, -4 }, { 30029, 10, -4 }, { 3317, 10, -3 }, { -7158, 10, -4 }, { -27107, 10, -4 }, { -6261, 10, -4 }, { 26945, 10, -4 }, { 40413, 10, -4 }, { 27175, 10, -4 }, { 15803, 10, -4 }, { 51821, 10, -4 }, { 30419, 10, -4 }, { -7624, 10, -4 }, { -20298, 10, -4 }, { -25257, 10, -4 }, { -268, 10, -2 }, { -3719, 10, -3 }, { -38732, 10, -4 }, { -43927, 10, -4 }, { -18452, 10, -4 }, { 24351, 10, -4 }, { 39159, 10, -4 }, { 433, 10, -2 }, { 17359, 10, -4 }, { 34485, 10, -4 }, { 15897, 10, -4 }, { 17353, 10, -4 }, { 60709, 10, -4 }, { 54541, 10, -4 }, { 49139, 10, -4 }, { -22811, 10, -4 }, { -41433, 10, -4 }, { 32161, 10, -4 }, { -43974, 10, -4 }, { -53202, 10, -4 }, { -22448, 10, -4 } }, y { { 9437, 10, -4 }, { -25652, 10, -4 }, { -15225, 10, -4 }, { 10247, 10, -4 }, { -27354, 10, -4 }, { -18347, 10, -4 }, { 11052, 10, -4 }, { 15042, 10, -4 }, { -2097, 10, -4 }, { 10981, 10, -4 }, { 16449, 10, -4 }, { -14651, 10, -4 }, { 9233, 10, -4 }, { 7566, 10, -4 }, { -5056, 10, -4 }, { 18998, 10, -4 }, { -6309, 10, -4 }, { 17745, 10, -4 }, { 5092, 10, -4 }, { -17153, 10, -4 }, { 18893, 10, -4 }, { 24701, 10, -4 }, { 7884, 10, -4 }, { -3644, 10, -4 }, { -1307, 10, -4 }, { 20568, 10, -4 }, { 303, 10, -3 }, { 20429, 10, -4 }, { 679, 10, -3 }, { 23301, 10, -4 }, { 28881, 10, -4 }, { -1602, 10, -3 }, { -33842, 10, -4 }, { 26622, 10, -4 }, { 412, 10, -3 }, { -35455, 10, -4 } }, z { { 1125, 10, -4 }, { -11551, 10, -4 }, { 8332, 10, -4 }, { 21751, 10, -4 }, { 6346, 10, -4 }, { 5355, 10, -4 }, { -3393, 10, -4 }, { 3025, 10, -4 }, { -11403, 10, -4 }, { 7209, 10, -4 }, { -6955, 10, -4 }, { -3561, 10, -4 }, { 9591, 10, -4 }, { 2038, 10, -4 }, { -554, 10, -4 }, { -2202, 10, -4 }, { -7668, 10, -4 }, { -9316, 10, -4 }, { -12051, 10, -4 }, { 3883, 10, -4 }, { -10653, 10, -4 }, { 8083, 10, -4 }, { 10795, 10, -4 }, { -1605, 10, -3 }, { -19528, 10, -4 }, { 12551, 10, -4 }, { 14578, 10, -4 }, { -1954, 10, -4 }, { -11309, 10, -4 }, { -15057, 10, -4 }, { -111, 10, -4 }, { -1008, 10, -3 }, { -659, 10, -3 }, { -12735, 10, -4 }, { -17619, 10, -4 }, { 9329, 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 "002E05F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 511581, 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 { 4579, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 17916576519617515959", "10366900 7 17917427661660539352", "10616163 171 18338237196965075870", "10764073 3 17545370369142234251", "11370993 70 18408317800408414934", "12363563 72 17203609250746350532", "12500047 106 18335978752794902588", "12553582 1 16845573131925801885", "12592029 89 18043534898209818339", "12788726 201 17202499809238895033", "13675066 3 11097847528137331876", "14251757 17 18410855456171058227", "14790565 3 18052824642152649953", "15375358 24 18412258471646929588", "15420108 30 15611040007496477080", "1813 80 14045444662219274923", "18186145 218 18335420102156401197", "192875 21 18129375995472087110", "200 152 17274826882346447888", "20645477 56 18260265269968485685", "20645477 70 18341612577550833686", "20871999 31 18410848897998895597", "22393880 68 18409737270394692582", "22802520 49 18339637970816074705", "23402539 116 17022894705517441804", "23526113 38 18202275918459229137", "23557571 272 18042688475703116395", "23559900 14 18413665812461037896", "4280585 95 18123759643556155686", "4921388 177 17821732779533318515", "58051976 378 18410572929027723140", "9709674 26 18412546513438790462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37637, 10, -2 }, { 932, 10, -2 }, { 261, 10, -2 }, { 124, 10, -2 }, { 444, 10, -2 }, { 144, 10, -2 }, { -24, 10, -2 }, { -228, 10, -2 }, { 339, 10, -2 }, { 29, 10, -2 }, { 4, 10, -2 }, { -13, 10, -2 }, { -11, 10, -2 }, { 73, 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 { 776934, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2144, 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, 300, 210, 404, 252, 416, 54, 377, 6, 200, 442, 426, 136, 179, 425, 224, 319, 345, 161, 417, 121, 164, 383, 448, 63, 245, 250, 53, 268, 400, 191, 272, 211, 75, 58, 147, 146, 402, 52, 422, 410, 88, 261, 109, 257, 467, 12, 85, 363, 78, 343, 396, 389, 47, 119, 407, 315, 70, 174, 456, 148, 263, 25, 354, 299, 205, 380, 401, 105, 280, 68, 203, 462, 395, 214, 202, 129, 110, 135, 356, 358, 249, 286, 308, 55, 239, 207, 259, 418, 107, 338, 359, 296, 141, 324, 265, 38, 167, 352, 424, 449, 226, 270, 244, 194, 326, 73, 434, 248, 314, 369, 199, 103, 283, 159, 106, 9, 231, 452, 115, 176, 65, 325, 337, 451, 153, 14, 461, 238, 366, 436, 266, 96, 241, 100, 340, 409, 102, 76, 16, 242, 321, 186, 234, 464, 235, 204, 403, 57, 60, 81, 212, 273, 21, 132, 455, 275, 342, 84, 333, 163, 3, 406, 391, 173, 196, 260, 46, 394, 15, 419, 295, 360, 334, 228, 125, 44, 90, 154, 355, 405, 373, 251, 2, 215, 313, 423, 364, 95, 82, 382, 322, 437, 271, 438, 188, 31, 114, 274, 151, 22, 91, 99, 361, 236, 177, 237, 201, 288, 219, 120, 433, 412, 37, 397, 222, 142, 218, 278, 182, 43, 104, 10, 453, 460, 332, 126, 439, 374, 282, 221, 116, 457, 92, 131, 150, 152, 13, 347, 247, 24, 281, 353, 351, 399, 169, 312, 190, 42, 367, 328, 118, 318, 130, 294, 86, 317, 398, 112, 292, 62, 165, 111, 306, 309, 66, 290, 293, 447, 187, 40, 255, 232, 208, 74, 26, 166, 39, 8, 375, 45, 140, 97, 160, 216, 415, 134, 156, 350, 291, 440, 51, 137, 28, 87, 225, 108, 17, 101, 220, 32, 149, 331, 50, 178, 206, 64, 20, 33, 413, 233, 158, 307, 180, 411, 48, 5, 429, 193, 258, 170, 162, 34, 77, 304, 339, 217, 168, 246, 195, 421, 67, 18, 27, 138, 230, 316, 387, 79, 454, 435, 7, 349, 30, 378, 35, 357, 269, 36, 61, 139, 113, 128, 408, 420, 370, 267, 192, 445, 122, 144, 143, 172, 89, 11, 368, 431, 240, 450, 185, 181, 297, 428, 71, 175, 197, 276, 41, 427, 49, 330, 390, 432, 376, 459, 29, 371, 4, 124, 23, 463, 254, 430, 223, 93, 133, 301, 19, 393, 264, 157, 386, 117, 365, 344, 348, 227, 69, 381, 83, 155, 305, 341, 184, 56, 262, 80, 298, 385, 384, 98, 183, 145, 94, 458, 213, 229, 362, 327, 372, 198, 444, 59, 388, 209, 284, 414, 127, 256, 279, 310, 171, 243, 443, 329, 465, 302, 277, 323, 466, 189, 253, 72, 320, 123, 289, 285, 346, 303, 379, 311, 446, 335, 287, 336, 392, 441 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "10 0.28", "12 0.66", "13 0.63", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.63", "3 -0.57", "31 0.15", "32 0.15", "33 0.5", "34 0.15", "35 0.15", "36 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "9 0.06" } }, { 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 { 8, 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 { "9", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 2 3 12 anion", "3 5 6 20 anion", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }