PC-Compounds ::= { { id { id cid 5281148 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 18, 18, 19, 19 }, aid2 { 12, 38, 15, 41, 4, 5, 20, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 11, 35, 12, 36, 13, 37, 14, 16, 17, 18, 39, 17, 19, 40, 42, 43 }, order { single, single, 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, single, single, triple, single, single, single, single, triple, double, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 11, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 18, below 39, parity clockwise, type tetrahedral }, planar { left 10, ltop 8, lbottom 35, right 11, rtop 12, rbottom 36, 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 }, conformers { { x { { 3675, 10, -3 }, { -39784, 10, -4 }, { 5065, 10, -4 }, { 14589, 10, -4 }, { -9413, 10, -4 }, { 28917, 10, -4 }, { -19512, 10, -4 }, { 38776, 10, -4 }, { -33578, 10, -4 }, { 39039, 10, -4 }, { 36059, 10, -4 }, { 32112, 10, -4 }, { 17483, 10, -4 }, { 5523, 10, -4 }, { -34669, 10, -4 }, { -8133, 10, -4 }, { -2008, 10, -3 }, { -40777, 10, -4 }, { -48366, 10, -4 }, { 8563, 10, -4 }, { 5303, 10, -4 }, { 11111, 10, -4 }, { 14209, 10, -4 }, { -9586, 10, -4 }, { -12786, 10, -4 }, { 29089, 10, -4 }, { 32278, 10, -4 }, { -16094, 10, -4 }, { -19806, 10, -4 }, { 36367, 10, -4 }, { 48846, 10, -4 }, { -40335, 10, -4 }, { -33701, 10, -4 }, { -37458, 10, -4 }, { 41834, 10, -4 }, { 36434, 10, -4 }, { 36781, 10, -4 }, { 46458, 10, -4 }, { -37271, 10, -4 }, { -39056, 10, -4 }, { -3796, 10, -3 }, { -52577, 10, -4 }, { -5049, 10, -3 } }, y { { 30921, 10, -4 }, { 24445, 10, -4 }, { -30488, 10, -4 }, { -18536, 10, -4 }, { -26915, 10, -4 }, { -22555, 10, -4 }, { -38403, 10, -4 }, { -10839, 10, -4 }, { -34439, 10, -4 }, { -4568, 10, -4 }, { 8308, 10, -4 }, { 17968, 10, -4 }, { 17956, 10, -4 }, { 17514, 10, -4 }, { 14379, 10, -4 }, { 16651, 10, -4 }, { 15716, 10, -4 }, { 16077, 10, -4 }, { 681, 10, -3 }, { -38319, 10, -4 }, { -34763, 10, -4 }, { -10814, 10, -4 }, { -14344, 10, -4 }, { -22737, 10, -4 }, { -18888, 10, -4 }, { -26645, 10, -4 }, { -30588, 10, -4 }, { -46612, 10, -4 }, { -42293, 10, -4 }, { -3892, 10, -4 }, { -14601, 10, -4 }, { -43016, 10, -4 }, { -30877, 10, -4 }, { -26464, 10, -4 }, { -10889, 10, -4 }, { 11927, 10, -4 }, { 15843, 10, -4 }, { 30564, 10, -4 }, { 4674, 10, -4 }, { 25459, 10, -4 }, { 33149, 10, -4 }, { 8651, 10, -4 }, { -2704, 10, -4 } }, z { { 34, 10, -2 }, { -13809, 10, -4 }, { -3224, 10, -4 }, { -2561, 10, -4 }, { 306, 10, -4 }, { -6283, 10, -4 }, { -427, 10, -4 }, { -5466, 10, -4 }, { 3776, 10, -4 }, { 8173, 10, -4 }, { 10486, 10, -4 }, { -278, 10, -4 }, { -1585, 10, -4 }, { -2544, 10, -4 }, { -5119, 10, -4 }, { -3492, 10, -4 }, { -4254, 10, -4 }, { 8467, 10, -4 }, { 14434, 10, -4 }, { 3613, 10, -4 }, { -13324, 10, -4 }, { -9506, 10, -4 }, { 7551, 10, -4 }, { 10454, 10, -4 }, { -6377, 10, -4 }, { -16459, 10, -4 }, { 399, 10, -4 }, { 5988, 10, -4 }, { -10673, 10, -4 }, { -13534, 10, -4 }, { -7655, 10, -4 }, { 3035, 10, -4 }, { 14126, 10, -4 }, { -2639, 10, -4 }, { 1656, 10, -3 }, { 20738, 10, -4 }, { -992, 10, -3 }, { 3907, 10, -4 }, { -9481, 10, -4 }, { 13702, 10, -4 }, { -9862, 10, -4 }, { 24257, 10, -4 }, { 9683, 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 "0050957C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48325, 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 { 30447, 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 { "10316853 100 18336838494011000195", "104564 63 18050566541257203998", "10616163 171 18193838369306962412", "10688039 33 17753602744199082055", "12422481 6 18121531113759073787", "13140716 1 18411693314386124016", "13561361 72 18336270123650745483", "19734167 9 18128513012146681472", "20621476 13 17760641474079370687", "20645477 70 18335970970188029589", "21197605 99 18341336699323308479", "21673915 165 18267305507239597651", "23558518 356 18188487016149863946", "3014063 31 18194399124601122159", "338550 245 18262528098951667023", "5282274 181 18410296912590175966", "5283268 108 18119815956459372738", "6443956 14 17979072683125969028", "653340 110 18125998518810407577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37927, 10, -2 }, { 936, 10, -2 }, { 52, 10, -1 }, { 102, 10, -2 }, { 332, 10, -2 }, { 436, 10, -2 }, { 12, 10, -2 }, { -385, 10, -2 }, { 211, 10, -2 }, { 234, 10, -2 }, { -47, 10, -2 }, { 56, 10, -2 }, { -35, 10, -2 }, { 109, 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 { 718908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2301, 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 { 3, 69, 287, 334, 440, 282, 122, 254, 288, 117, 139, 332, 430, 25, 110, 76, 223, 276, 394, 93, 39, 370, 127, 265, 251, 351, 187, 418, 5, 326, 225, 95, 395, 300, 244, 415, 19, 421, 384, 207, 173, 293, 357, 160, 121, 306, 283, 404, 419, 371, 59, 235, 262, 350, 329, 281, 179, 14, 275, 346, 64, 405, 231, 118, 373, 313, 216, 387, 199, 177, 51, 414, 439, 352, 54, 102, 354, 144, 224, 209, 140, 364, 367, 237, 205, 310, 153, 331, 361, 47, 204, 327, 238, 154, 158, 392, 333, 297, 159, 178, 260, 376, 227, 229, 141, 100, 315, 241, 29, 220, 401, 90, 356, 243, 148, 104, 263, 65, 62, 388, 423, 400, 133, 312, 379, 369, 347, 182, 292, 151, 162, 349, 175, 337, 36, 228, 318, 403, 194, 253, 226, 217, 429, 83, 96, 389, 249, 320, 363, 9, 202, 256, 92, 272, 438, 285, 410, 245, 146, 203, 240, 189, 271, 375, 372, 432, 338, 255, 321, 289, 58, 196, 433, 191, 427, 218, 99, 396, 128, 319, 398, 79, 190, 358, 48, 406, 323, 325, 307, 409, 91, 239, 211, 383, 424, 181, 284, 183, 330, 84, 43, 442, 37, 380, 195, 164, 348, 193, 426, 294, 38, 82, 366, 436, 163, 161, 269, 120, 108, 422, 365, 172, 397, 303, 94, 314, 234, 49, 188, 360, 304, 15, 273, 20, 343, 222, 206, 407, 248, 290, 286, 12, 135, 362, 124, 341, 259, 185, 324, 208, 44, 32, 345, 221, 147, 342, 411, 316, 17, 252, 170, 374, 105, 142, 200, 131, 298, 305, 385, 152, 264, 233, 115, 66, 359, 242, 136, 132, 215, 138, 78, 167, 57, 381, 30, 35, 266, 417, 28, 75, 277, 72, 309, 336, 232, 21, 344, 34, 299, 81, 156, 355, 428, 114, 413, 27, 434, 257, 386, 143, 165, 18, 340, 71, 308, 87, 126, 416, 171, 192, 85, 186, 89, 236, 213, 145, 408, 219, 391, 274, 280, 23, 97, 214, 353, 412, 296, 301, 267, 174, 378, 42, 431, 60, 112, 130, 197, 53, 393, 390, 26, 258, 435, 322, 41, 250, 73, 261, 40, 55, 399, 7, 166, 382, 198, 168, 1, 113, 111, 129, 270, 50, 339, 377, 119, 176, 80, 295, 137, 157, 402, 169, 4, 134, 149, 328, 368, 425, 123, 212, 16, 103, 180, 98, 22, 107, 155, 74, 278, 210, 109, 70, 420, 63, 302, 268, 437, 246, 441, 247, 52, 201, 88, 77, 46, 101, 335, 184, 68, 116, 150, 56, 291, 10, 125, 67, 311, 11, 106, 24, 61, 45, 33, 317, 31, 86, 230, 2, 13, 8, 6, 279 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 -0.29", "11 -0.29", "12 0.62", "13 -0.2", "15 0.62", "17 -0.2", "18 -0.29", "19 -0.3", "2 -0.68", "35 0.15", "36 0.15", "38 0.4", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "8 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 { 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 { "6", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 9 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }