PC-Compounds ::= { { id { id cid 21774569 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 10, 28, 29, 11, 30, 12, 31, 13, 33, 14, 34, 15, 35, 36, 16, 37, 38, 19, 39, 40, 21, 41, 18, 20, 42, 43, 21, 44, 45, 24, 46, 47, 22, 48, 49, 50, 23, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 9, below 27, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 30, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 10, ltop 8, lbottom 31, right 12, rtop 14, rbottom 34, parity same, type planar }, planar { left 16, ltop 14, lbottom 41, right 21, rtop 18, rbottom 50, parity same, type planar } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -22252, 10, -4 }, { -49776, 10, -4 }, { 25793, 10, -4 }, { 1499, 10, -3 }, { -29241, 10, -4 }, { -14374, 10, -4 }, { -37524, 10, -4 }, { -5749, 10, -4 }, { -41124, 10, -4 }, { -1122, 10, -4 }, { -34036, 10, -4 }, { 11546, 10, -4 }, { -21583, 10, -4 }, { 24013, 10, -4 }, { -9546, 10, -4 }, { 31439, 10, -4 }, { 33349, 10, -4 }, { 39125, 10, -4 }, { 3141, 10, -4 }, { 18365, 10, -4 }, { 38184, 10, -4 }, { 1311, 10, -3 }, { -1688, 10, -4 }, { 1496, 10, -3 }, { -33817, 10, -4 }, { -9361, 10, -4 }, { -32647, 10, -4 }, { 2593, 10, -4 }, { -11247, 10, -4 }, { -4994, 10, -3 }, { -901, 10, -3 }, { -54746, 10, -4 }, { -37422, 10, -4 }, { 13043, 10, -4 }, { -2335, 10, -3 }, { -19085, 10, -4 }, { 30497, 10, -4 }, { 21667, 10, -4 }, { -7729, 10, -4 }, { -11799, 10, -4 }, { 31805, 10, -4 }, { 35102, 10, -4 }, { 38788, 10, -4 }, { 49804, 10, -4 }, { 34761, 10, -4 }, { 1268, 10, -4 }, { 5899, 10, -4 }, { 12899, 10, -4 }, { 16421, 10, -4 }, { 43504, 10, -4 }, { 14688, 10, -4 }, { 18685, 10, -4 }, { -3583, 10, -4 }, { -7615, 10, -4 }, { -5199, 10, -4 }, { 33478, 10, -4 } }, y { { -23669, 10, -4 }, { -13025, 10, -4 }, { 30307, 10, -4 }, { 35861, 10, -4 }, { -11834, 10, -4 }, { -12112, 10, -4 }, { -5664, 10, -4 }, { -13437, 10, -4 }, { 8852, 10, -4 }, { -358, 10, -4 }, { 19188, 10, -4 }, { 3837, 10, -4 }, { 17661, 10, -4 }, { -359, 10, -3 }, { 24153, 10, -4 }, { 3433, 10, -4 }, { -23349, 10, -4 }, { -17917, 10, -4 }, { 23451, 10, -4 }, { -20555, 10, -4 }, { -2971, 10, -4 }, { -25871, 10, -4 }, { -22856, 10, -4 }, { 30466, 10, -4 }, { -1178, 10, -3 }, { -7419, 10, -4 }, { -6953, 10, -4 }, { -19996, 10, -4 }, { -18708, 10, -4 }, { 10957, 10, -4 }, { 6328, 10, -4 }, { -9101, 10, -4 }, { 29287, 10, -4 }, { 13656, 10, -4 }, { 22755, 10, -4 }, { 7371, 10, -4 }, { -3815, 10, -4 }, { -13961, 10, -4 }, { 19309, 10, -4 }, { 34668, 10, -4 }, { 14295, 10, -4 }, { -3417, 10, -3 }, { -18968, 10, -4 }, { -20466, 10, -4 }, { -23379, 10, -4 }, { 28161, 10, -4 }, { 12976, 10, -4 }, { -25275, 10, -4 }, { -9788, 10, -4 }, { 2908, 10, -4 }, { -36703, 10, -4 }, { -21322, 10, -4 }, { -1208, 10, -3 }, { -27667, 10, -4 }, { -26592, 10, -4 }, { 34898, 10, -4 } }, z { { -5142, 10, -4 }, { 2834, 10, -4 }, { 1564, 10, -3 }, { -3538, 10, -4 }, { -9207, 10, -4 }, { -7944, 10, -4 }, { 1405, 10, -4 }, { -20127, 10, -4 }, { -868, 10, -4 }, { -25886, 10, -4 }, { 3913, 10, -4 }, { -27316, 10, -4 }, { 12159, 10, -4 }, { -23485, 10, -4 }, { 5247, 10, -4 }, { -1251, 10, -3 }, { 11288, 10, -4 }, { -1822, 10, -4 }, { 13756, 10, -4 }, { 12859, 10, -4 }, { -2842, 10, -4 }, { 26199, 10, -4 }, { 27949, 10, -4 }, { 7437, 10, -4 }, { -19008, 10, -4 }, { 384, 10, -4 }, { 11114, 10, -4 }, { -17536, 10, -4 }, { -28036, 10, -4 }, { -6876, 10, -4 }, { -29292, 10, -4 }, { 10219, 10, -4 }, { 1749, 10, -4 }, { -31787, 10, -4 }, { 2172, 10, -3 }, { 14741, 10, -4 }, { -32337, 10, -4 }, { -2122, 10, -3 }, { -4414, 10, -4 }, { 3023, 10, -4 }, { -12678, 10, -4 }, { 11692, 10, -4 }, { 19757, 10, -4 }, { -2075, 10, -4 }, { -10197, 10, -4 }, { 23473, 10, -4 }, { 15385, 10, -4 }, { 4614, 10, -4 }, { 12311, 10, -4 }, { 4593, 10, -4 }, { 26784, 10, -4 }, { 34468, 10, -4 }, { 27579, 10, -4 }, { 20108, 10, -4 }, { 37618, 10, -4 }, { 11628, 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 "014C40E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 136523, 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 { 45731, 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 { "10708813 3 17676780759876957707", "11578080 2 18042660889028604317", "12467345 10 18189901911331371874", "12539773 59 18189331269313387843", "12596602 18 18335427863056953206", "12633257 1 18129955476828964501", "13726171 33 17987541271785649744", "20600515 1 17843677768592379336", "20764821 26 17469338383470888330", "20905425 154 17843687917768898029", "35225 105 16961610091463129723", "3680242 22 18127429860160228473", "56638632 33 17605261896851489587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 729, 10, -2 }, { 405, 10, -2 }, { 283, 10, -2 }, { 328, 10, -2 }, { 246, 10, -2 }, { 53, 10, -2 }, { -231, 10, -2 }, { -5, 10, -2 }, { -117, 10, -2 }, { -286, 10, -2 }, { -155, 10, -2 }, { -97, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 903109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 91, 189, 16, 319, 428, 131, 395, 349, 101, 391, 166, 156, 158, 340, 142, 251, 282, 357, 231, 331, 286, 352, 430, 404, 289, 176, 89, 208, 323, 427, 210, 14, 279, 153, 82, 393, 329, 80, 29, 54, 126, 184, 48, 20, 373, 417, 320, 206, 117, 304, 102, 205, 58, 118, 314, 190, 388, 196, 195, 276, 429, 263, 361, 192, 127, 409, 342, 416, 150, 24, 175, 374, 93, 136, 370, 134, 347, 120, 169, 132, 423, 148, 149, 278, 9, 284, 49, 380, 164, 226, 217, 426, 402, 378, 292, 57, 345, 308, 31, 327, 188, 424, 257, 406, 318, 268, 187, 137, 338, 305, 244, 209, 198, 287, 363, 197, 288, 145, 396, 88, 113, 81, 35, 141, 398, 415, 191, 425, 223, 295, 421, 273, 124, 392, 249, 7, 103, 229, 326, 301, 38, 407, 46, 108, 128, 86, 332, 26, 366, 114, 172, 121, 98, 109, 341, 171, 375, 97, 4, 243, 173, 186, 387, 336, 277, 99, 356, 130, 6, 271, 235, 152, 110, 346, 39, 311, 95, 246, 111, 179, 143, 386, 405, 83, 22, 272, 68, 265, 381, 303, 193, 412, 239, 125, 262, 299, 399, 317, 60, 343, 66, 221, 324, 139, 258, 283, 112, 183, 19, 294, 84, 220, 59, 269, 8, 382, 316, 400, 236, 140, 248, 207, 75, 21, 350, 151, 290, 65, 204, 255, 71, 107, 293, 2, 306, 315, 76, 133, 358, 167, 100, 17, 32, 219, 27, 390, 233, 365, 360, 41, 168, 116, 247, 214, 335, 285, 270, 307, 422, 344, 154, 53, 87, 418, 300, 51, 267, 302, 96, 252, 11, 73, 419, 37, 119, 90, 194, 106, 25, 199, 238, 34, 275, 159, 79, 3, 18, 181, 64, 328, 162, 281, 240, 218, 62, 420, 70, 355, 225, 313, 237, 77, 5, 377, 170, 351, 61, 157, 44, 222, 266, 30, 174, 147, 254, 384, 250, 165, 230, 163, 45, 144, 160, 397, 321, 202, 259, 47, 50, 413, 354, 364, 69, 297, 92, 359, 211, 33, 52, 325, 212, 291, 122, 334, 234, 56, 213, 13, 241, 146, 296, 379, 368, 15, 367, 28, 63, 115, 414, 410, 333, 23, 201, 138, 408, 85, 348, 330, 72, 376, 10, 310, 67, 309, 55, 274, 12, 203, 78, 74, 242, 411, 129, 389, 394, 185, 401, 224, 215, 155, 312, 40, 216, 337, 383, 232, 339, 385, 161, 228, 372, 261, 180, 200, 42, 105, 94, 104, 362, 227, 245, 260, 135, 322, 280, 178, 253, 36, 256, 177, 298, 403, 371, 43, 353, 182, 264, 369 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "14 0.28", "16 -0.29", "18 0.14", "19 0.06", "2 -0.68", "21 -0.29", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "41 0.15", "5 -0.05", "50 0.15", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 11 13 15 19 hydrophobe", "5 17 18 20 21 22 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }