PC-Compounds ::= { { id { id cid 20258469 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 4, 7, 8, 15, 5, 21, 22, 6, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 15, 31, 13, 32, 33, 14, 34, 35, 16, 17, 36, 37, 38, 39, 40, 41, 18, 19, 42, 20, 43, 20, 44, 45 }, order { single, single, single, single, triple, 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, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 15, below 31, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 35437, 10, -4 }, { -25618, 10, -4 }, { 18199, 10, -4 }, { -1971, 10, -3 }, { -4595, 10, -4 }, { -1254, 10, -4 }, { -23766, 10, -4 }, { -39853, 10, -4 }, { 13887, 10, -4 }, { -2465, 10, -3 }, { -41671, 10, -4 }, { 22062, 10, -4 }, { -22541, 10, -4 }, { -56394, 10, -4 }, { 16303, 10, -4 }, { 31957, 10, -4 }, { 19477, 10, -4 }, { 39265, 10, -4 }, { 26786, 10, -4 }, { 36679, 10, -4 }, { -23646, 10, -4 }, { -21907, 10, -4 }, { 237, 10, -4 }, { -522, 10, -4 }, { -5205, 10, -4 }, { -642, 10, -3 }, { -31066, 10, -4 }, { -13889, 10, -4 }, { -45049, 10, -4 }, { -4487, 10, -3 }, { 1685, 10, -3 }, { -34355, 10, -4 }, { -17024, 10, -4 }, { -37, 10, -1 }, { -36908, 10, -4 }, { -30175, 10, -4 }, { -12704, 10, -4 }, { -23143, 10, -4 }, { -61432, 10, -4 }, { -61499, 10, -4 }, { -57491, 10, -4 }, { 11834, 10, -4 }, { 47008, 10, -4 }, { 24773, 10, -4 }, { 42368, 10, -4 } }, y { { 10707, 10, -4 }, { -2877, 10, -4 }, { 30847, 10, -4 }, { 3758, 10, -4 }, { 5115, 10, -4 }, { 13189, 10, -4 }, { -17373, 10, -4 }, { 364, 10, -4 }, { 15687, 10, -4 }, { -2367, 10, -3 }, { 14386, 10, -4 }, { 2918, 10, -4 }, { -3872, 10, -3 }, { 17919, 10, -4 }, { 24168, 10, -4 }, { -37, 10, -4 }, { -5963, 10, -4 }, { -1187, 10, -3 }, { -17797, 10, -4 }, { -20751, 10, -4 }, { 13868, 10, -4 }, { -1663, 10, -4 }, { -4698, 10, -4 }, { 10307, 10, -4 }, { 813, 10, -3 }, { 22877, 10, -4 }, { -21925, 10, -4 }, { -19915, 10, -4 }, { -6547, 10, -4 }, { -511, 10, -4 }, { 21783, 10, -4 }, { -21811, 10, -4 }, { -19289, 10, -4 }, { 22048, 10, -4 }, { 14997, 10, -4 }, { -43503, 10, -4 }, { -41148, 10, -4 }, { -43038, 10, -4 }, { 17746, 10, -4 }, { 10881, 10, -4 }, { 2796, 10, -3 }, { -3887, 10, -4 }, { -1432, 10, -3 }, { -24713, 10, -4 }, { -29965, 10, -4 } }, z { { -2159, 10, -3 }, { -4531, 10, -4 }, { 21217, 10, -4 }, { -16093, 10, -4 }, { -14283, 10, -4 }, { -167, 10, -3 }, { -5403, 10, -4 }, { -3444, 10, -4 }, { 45, 10, -4 }, { 8476, 10, -4 }, { 2313, 10, -4 }, { 841, 10, -4 }, { 7873, 10, -4 }, { 3747, 10, -4 }, { 11918, 10, -4 }, { -8538, 10, -4 }, { 11282, 10, -4 }, { -7473, 10, -4 }, { 12345, 10, -4 }, { 2967, 10, -4 }, { -17587, 10, -4 }, { -25387, 10, -4 }, { -14025, 10, -4 }, { -2305, 10, -3 }, { 723, 10, -3 }, { -2156, 10, -4 }, { -1223, 10, -3 }, { -9414, 10, -4 }, { 3283, 10, -4 }, { -13175, 10, -4 }, { -8542, 10, -4 }, { 13183, 10, -4 }, { 15037, 10, -4 }, { -3949, 10, -4 }, { 12178, 10, -4 }, { 1653, 10, -4 }, { 373, 10, -3 }, { 17912, 10, -4 }, { -597, 10, -3 }, { 10399, 10, -4 }, { 7963, 10, -4 }, { 18723, 10, -4 }, { -14699, 10, -4 }, { 20474, 10, -4 }, { 3796, 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 "01351EA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 300195, 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 { 25372, 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 { "12403259 327 18413390921352297935", "12549972 3 18271242841235705329", "12553582 1 18265883688275552406", "12633257 1 18336256843400927747", "12788726 201 18056770831795944608", "128620 24 13118290256509724109", "12930653 34 17980469380419864841", "13533116 47 18341606083993071615", "13583140 156 17914899966127521937", "14022347 108 18059023765586348324", "14115302 16 18334299734188418028", "14178342 30 18046050816699981553", "14251739 40 12535351142940759172", "14251745 187 17751929257362768402", "14251757 5 18340218396559043108", "14466204 15 17983575204843239945", "15238133 3 18271248205344285372", "15295992 7 18272093807817987441", "17349148 13 12031786950828231237", "19078846 21 18201716211085180004", "192875 21 12247673859839931659", "20681677 155 18408609153635696566", "23419403 2 17048554184737404900", "351380 180 11455885841068730535", "81228 2 17485361176081863704", "9709674 26 18268984474538524871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4035, 10, -1 }, { 911, 10, -2 }, { 353, 10, -2 }, { 167, 10, -2 }, { 753, 10, -2 }, { 216, 10, -2 }, { -7, 10, -2 }, { -77, 10, -2 }, { -66, 10, -2 }, { 115, 10, -2 }, { 191, 10, -2 }, { -131, 10, -2 }, { -9, 10, -1 }, { 8, 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 { 789494, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2406, 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, 349, 410, 192, 378, 399, 58, 296, 338, 53, 332, 342, 255, 435, 231, 394, 334, 268, 413, 103, 7, 249, 233, 339, 149, 153, 193, 397, 262, 393, 35, 61, 222, 348, 197, 387, 150, 437, 390, 161, 69, 127, 276, 308, 350, 216, 190, 45, 355, 136, 315, 166, 163, 227, 52, 260, 122, 328, 211, 214, 373, 14, 375, 369, 384, 336, 223, 263, 371, 392, 291, 294, 200, 60, 81, 151, 367, 357, 440, 266, 36, 146, 347, 423, 395, 236, 356, 235, 132, 372, 71, 333, 274, 343, 311, 273, 422, 90, 92, 361, 352, 398, 21, 202, 142, 250, 79, 133, 270, 187, 278, 201, 374, 417, 359, 210, 430, 41, 386, 206, 217, 411, 385, 418, 89, 213, 436, 176, 429, 156, 182, 131, 382, 265, 121, 304, 5, 323, 167, 421, 137, 38, 70, 144, 143, 205, 226, 301, 183, 427, 432, 320, 77, 442, 319, 314, 234, 3, 208, 10, 218, 221, 353, 312, 335, 63, 25, 415, 293, 72, 383, 285, 424, 402, 125, 344, 64, 152, 37, 299, 426, 341, 431, 148, 6, 118, 404, 408, 157, 354, 19, 288, 18, 4, 198, 54, 330, 379, 209, 360, 196, 257, 119, 269, 181, 295, 88, 74, 441, 272, 267, 179, 425, 345, 99, 318, 130, 224, 67, 391, 62, 346, 261, 237, 258, 172, 34, 191, 324, 313, 100, 290, 91, 94, 300, 66, 327, 178, 42, 154, 362, 281, 84, 368, 98, 115, 220, 105, 23, 405, 173, 282, 17, 85, 59, 129, 168, 30, 204, 409, 444, 331, 28, 445, 50, 49, 289, 280, 203, 33, 381, 124, 123, 126, 31, 358, 420, 303, 337, 76, 185, 102, 351, 188, 145, 283, 139, 46, 309, 65, 15, 406, 75, 51, 407, 160, 165, 370, 400, 326, 159, 264, 306, 104, 292, 340, 305, 180, 388, 389, 158, 120, 11, 32, 243, 171, 253, 170, 112, 174, 225, 230, 175, 111, 259, 138, 82, 433, 116, 87, 162, 195, 47, 232, 44, 189, 316, 298, 414, 241, 43, 107, 2, 428, 109, 194, 240, 271, 110, 377, 380, 117, 302, 239, 12, 279, 164, 364, 363, 55, 16, 56, 401, 443, 101, 40, 376, 322, 24, 329, 199, 68, 403, 147, 277, 73, 412, 29, 244, 256, 97, 8, 297, 307, 286, 78, 310, 93, 419, 365, 219, 242, 439, 416, 247, 86, 207, 396, 184, 238, 229, 83, 22, 13, 325, 254, 96, 177, 275, 212, 9, 366, 434, 438, 251, 321, 248, 186, 57, 169, 140, 155, 245, 48, 228, 141, 20, 26, 108, 287, 252, 134, 246, 135, 95, 113, 39, 80, 27, 128, 317, 106, 114, 284, 215 } } } } }, 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 -0.18", "12 -0.14", "15 0.36", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "3 -0.56", "4 0.27", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "7 0.27", "8 0.27", "9 0.34" } }, { 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 { 9, 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 { "5", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 cation", "1 3 acceptor", "6 12 16 17 18 19 20 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 } } }