PC-Compounds ::= { { id { id cid 15010 }, 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 }, element { s, o, o, o, n, n, 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, 1, 1, 2, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 3, 4, 5, 15, 7, 26, 11, 23, 9, 16, 25, 8, 9, 17, 10, 12, 18, 19, 11, 20, 13, 14, 21, 14, 22, 24, 27, 28, 29, 30, 31, 32 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 17, 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 }, conformers { { x { { 28476, 10, -4 }, { -27316, 10, -4 }, { 38179, 10, -4 }, { 16576, 10, -4 }, { 24428, 10, -4 }, { -39997, 10, -4 }, { -24389, 10, -4 }, { -10505, 10, -4 }, { -26344, 10, -4 }, { 341, 10, -4 }, { 13324, 10, -4 }, { -8369, 10, -4 }, { 15462, 10, -4 }, { 4615, 10, -4 }, { 37239, 10, -4 }, { -4172, 10, -3 }, { -31617, 10, -4 }, { -19555, 10, -4 }, { -23884, 10, -4 }, { -1264, 10, -4 }, { -16709, 10, -4 }, { 25535, 10, -4 }, { 32456, 10, -4 }, { 6281, 10, -4 }, { -46558, 10, -4 }, { -36302, 10, -4 }, { 4104, 10, -3 }, { 30382, 10, -4 }, { 45579, 10, -4 }, { -35037, 10, -4 }, { -39941, 10, -4 }, { -51984, 10, -4 } }, y { { 13595, 10, -4 }, { -5523, 10, -4 }, { 2066, 10, -3 }, { 20339, 10, -4 }, { -1157, 10, -4 }, { 12781, 10, -4 }, { -6061, 10, -4 }, { -11173, 10, -4 }, { 7935, 10, -4 }, { -3859, 10, -4 }, { -8641, 10, -4 }, { -23269, 10, -4 }, { -20738, 10, -4 }, { -28052, 10, -4 }, { 7279, 10, -4 }, { 25882, 10, -4 }, { -13007, 10, -4 }, { 15106, 10, -4 }, { 7566, 10, -4 }, { 5444, 10, -4 }, { -29086, 10, -4 }, { -24555, 10, -4 }, { -6959, 10, -4 }, { -37469, 10, -4 }, { 6205, 10, -4 }, { -1925, 10, -4 }, { 15806, 10, -4 }, { 1507, 10, -4 }, { 113, 10, -3 }, { 33283, 10, -4 }, { 25571, 10, -4 }, { 29323, 10, -4 } }, z { { -752, 10, -4 }, { -1655, 10, -3 }, { -8908, 10, -4 }, { 4042, 10, -4 }, { -8664, 10, -4 }, { 1735, 10, -4 }, { -2524, 10, -4 }, { -638, 10, -4 }, { 3637, 10, -4 }, { -5479, 10, -4 }, { -3712, 10, -4 }, { 5971, 10, -4 }, { 2896, 10, -4 }, { 7737, 10, -4 }, { 13382, 10, -4 }, { 7827, 10, -4 }, { 1939, 10, -4 }, { -113, 10, -3 }, { 14327, 10, -4 }, { -10872, 10, -4 }, { 9803, 10, -4 }, { 4343, 10, -4 }, { -11452, 10, -4 }, { 12886, 10, -4 }, { 5937, 10, -4 }, { -17491, 10, -4 }, { 19055, 10, -4 }, { 19603, 10, -4 }, { 9946, 10, -4 }, { 3305, 10, -4 }, { 18626, 10, -4 }, { 6217, 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 "00003AA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 359735, 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 { 40616, 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 { "10382601 240 18041282062966382856", "10465860 228 18337954480642446898", "10980938 120 18339362942400827745", "11769659 78 8430314628026004383", "12403260 363 18266726064522257718", "13464514 151 18341342119218056158", "13764800 53 18190470552074217090", "13878862 14 17755853122843232141", "14123255 52 18410579457314579521", "14178342 30 18186526514087900155", "15342168 16 18260836998877050549", "15534591 1 18272373083460192983", "15775835 57 18341054034186566957", "16945 1 18126565845541588822", "1741750 31 18410856594073666867", "18186145 218 18409446947110196822", "19765921 60 18343582932447421651", "201361 129 18337394829366450563", "20304884 271 18341053015988966091", "20510252 161 17903643221674332986", "21041028 32 17326331026332606859", "21524375 3 18337379539172360494", "21665062 11 17906180546755766385", "22182937 141 18339372966849144153", "22854114 111 18264773164562606521", "23598291 2 18128804275396096431", "25 1 18410579470035840830", "2748010 2 18187092779413702246", "305870 269 18407757023513305418", "474 4 18335979796582536865", "6333272 397 18335423525319072107", "633830 44 18411421708874975356", "7364860 26 18197215854184608646", "7615 1 18127949959230179991", "7832392 63 18272369715994699837", "81228 2 17609226992888891314", "84936 182 18342173328259479393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30555, 10, -2 }, { 695, 10, -2 }, { 312, 10, -2 }, { 108, 10, -2 }, { 281, 10, -2 }, { 29, 10, -2 }, { -8, 10, -2 }, { -695, 10, -2 }, { 68, 10, -2 }, { 2, 10, -2 }, { 81, 10, -2 }, { -15, 10, -2 }, { -4, 10, -2 }, { -89, 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 { 603132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1836, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 399, 164, 366, 153, 286, 482, 139, 36, 424, 23, 394, 135, 441, 302, 234, 314, 477, 169, 478, 76, 306, 143, 215, 227, 212, 288, 367, 386, 360, 161, 160, 117, 470, 242, 479, 315, 144, 374, 375, 198, 63, 197, 210, 439, 332, 342, 125, 372, 434, 150, 341, 40, 422, 178, 282, 370, 404, 385, 440, 66, 118, 231, 368, 467, 30, 334, 42, 121, 380, 244, 79, 236, 199, 362, 159, 94, 18, 260, 241, 421, 49, 106, 317, 338, 487, 412, 340, 417, 74, 253, 355, 185, 275, 277, 265, 403, 10, 255, 72, 223, 305, 112, 365, 272, 116, 364, 115, 405, 336, 395, 414, 257, 166, 359, 436, 205, 476, 398, 312, 267, 107, 250, 201, 26, 474, 473, 19, 471, 122, 8, 170, 97, 87, 438, 105, 469, 379, 224, 415, 222, 423, 324, 172, 452, 45, 269, 304, 158, 123, 274, 61, 228, 171, 443, 293, 101, 82, 128, 373, 285, 88, 458, 383, 187, 259, 130, 62, 447, 22, 209, 308, 142, 51, 200, 490, 184, 21, 294, 83, 480, 258, 211, 472, 442, 485, 29, 351, 175, 262, 295, 71, 221, 300, 307, 349, 188, 290, 416, 256, 77, 357, 189, 13, 167, 339, 148, 59, 138, 298, 132, 488, 254, 162, 419, 444, 397, 216, 268, 89, 400, 43, 206, 238, 11, 408, 361, 354, 24, 328, 393, 114, 152, 433, 111, 176, 140, 432, 425, 381, 78, 53, 320, 410, 237, 15, 456, 462, 491, 426, 378, 173, 492, 163, 194, 240, 235, 455, 429, 20, 448, 181, 182, 47, 453, 322, 384, 316, 297, 249, 44, 279, 376, 270, 203, 186, 335, 149, 346, 69, 387, 154, 463, 35, 251, 486, 48, 493, 96, 321, 33, 202, 243, 466, 70, 91, 28, 483, 92, 232, 327, 17, 333, 311, 64, 192, 266, 363, 93, 303, 273, 31, 4, 54, 124, 296, 68, 445, 84, 80, 58, 129, 263, 345, 233, 103, 168, 214, 459, 126, 411, 156, 431, 246, 407, 402, 213, 230, 247, 484, 86, 208, 190, 195, 220, 60, 141, 356, 309, 289, 229, 207, 99, 248, 136, 468, 299, 55, 301, 12, 218, 50, 454, 38, 271, 325, 391, 65, 465, 287, 73, 146, 85, 14, 475, 344, 457, 46, 75, 226, 120, 34, 252, 204, 104, 278, 219, 318, 5, 16, 98, 131, 245, 446, 291, 428, 180, 27, 331, 396, 390, 183, 196, 310, 174, 450, 261, 401, 464, 52, 337, 225, 377, 41, 489, 283, 179, 119, 39, 319, 95, 32, 461, 67, 90, 348, 313, 137, 127, 280, 352, 388, 371, 57, 134, 353, 100, 264, 239, 409, 9, 323, 217, 369, 56, 157, 151, 435, 276, 281, 350, 284, 193, 481, 102, 25, 389, 392, 147, 81, 382, 177, 6, 326, 430, 406, 133, 37, 330, 418, 358, 3, 7, 109, 110, 451, 427, 165, 449, 347, 292, 343, 2, 329, 420, 437, 113, 155, 108, 145, 413, 191, 460 } } } } }, 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 1.33", "10 -0.15", "11 0.2", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.11", "16 0.27", "2 -0.68", "20 0.15", "21 0.15", "22 0.15", "23 0.42", "24 0.15", "25 0.36", "26 0.4", "3 -0.65", "4 -0.65", "5 -0.76", "6 -0.9", "7 0.42", "8 -0.14", "9 0.27" } }, { 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }