PC-Compounds ::= { { id { id cid 6830 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 11, 13, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 7, 8, 9, 10, 8, 12, 13, 14, 12, 15, 16, 17, 25, 26, 23, 39, 24, 40, 27, 43, 31, 46, 47, 48, 25, 28, 29, 28, 32, 42, 29, 30, 31, 32, 32, 44, 45, 24, 25, 33, 26, 34, 35, 27, 36, 37, 38, 30, 41, 31 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 23, above 5, top 25, bottom 24, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 23, bottom 26, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 18, bottom 23, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 27, below 36, parity clockwise, 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, 46, 47, 48 }, conformers { { x { { -23023, 10, -4 }, { -37673, 10, -4 }, { -23598, 10, -4 }, { 1984, 10, -3 }, { 39752, 10, -4 }, { 35269, 10, -4 }, { -7039, 10, -4 }, { -24667, 10, -4 }, { -27171, 10, -4 }, { -3087, 10, -3 }, { 14896, 10, -4 }, { -31936, 10, -4 }, { -46498, 10, -4 }, { -44999, 10, -4 }, { -9496, 10, -4 }, { -19886, 10, -4 }, { -30589, 10, -4 }, { 28141, 10, -4 }, { 862, 10, -3 }, { 32183, 10, -4 }, { 2321, 10, -4 }, { -966, 10, -3 }, { 27881, 10, -4 }, { 23746, 10, -4 }, { 29725, 10, -4 }, { 14975, 10, -4 }, { 292, 10, -4 }, { 18735, 10, -4 }, { 36107, 10, -4 }, { 21261, 10, -4 }, { 12816, 10, -4 }, { 545, 10, -4 }, { 19876, 10, -4 }, { 18788, 10, -4 }, { 39633, 10, -4 }, { 16009, 10, -4 }, { -1071, 10, -4 }, { -371, 10, -3 }, { 46984, 10, -4 }, { 4055, 10, -3 }, { 44597, 10, -4 }, { 6692, 10, -4 }, { -28318, 10, -4 }, { -10982, 10, -4 }, { -16257, 10, -4 }, { -51804, 10, -4 }, { -2894, 10, -4 }, { -15396, 10, -4 } }, y { { 21482, 10, -4 }, { -1103, 10, -4 }, { -11149, 10, -4 }, { 16074, 10, -4 }, { 17487, 10, -4 }, { 38667, 10, -4 }, { 23875, 10, -4 }, { 7824, 10, -4 }, { 17055, 10, -4 }, { 33069, 10, -4 }, { -47017, 10, -4 }, { -12324, 10, -4 }, { 8453, 10, -4 }, { -6574, 10, -4 }, { -4855, 10, -4 }, { -26481, 10, -4 }, { -3583, 10, -4 }, { -4014, 10, -4 }, { -8048, 10, -4 }, { -25365, 10, -4 }, { -31153, 10, -4 }, { -14096, 10, -4 }, { 17535, 10, -4 }, { 31423, 10, -4 }, { 10496, 10, -4 }, { 28471, 10, -4 }, { 26674, 10, -4 }, { -11674, 10, -4 }, { -12808, 10, -4 }, { -2462, 10, -3 }, { -35324, 10, -4 }, { -18393, 10, -4 }, { 1288, 10, -3 }, { 37309, 10, -4 }, { 12247, 10, -4 }, { 36097, 10, -4 }, { 18293, 10, -4 }, { 35762, 10, -4 }, { 20875, 10, -4 }, { 40663, 10, -4 }, { -9498, 10, -4 }, { 1566, 10, -4 }, { 23987, 10, -4 }, { -4258, 10, -4 }, { -20647, 10, -4 }, { 15642, 10, -4 }, { -2271, 10, -4 }, { -28456, 10, -4 } }, z { { 11538, 10, -4 }, { -374, 10, -4 }, { -24278, 10, -4 }, { 9763, 10, -4 }, { -20129, 10, -4 }, { -3702, 10, -4 }, { 12328, 10, -4 }, { 3067, 10, -4 }, { 26535, 10, -4 }, { 6105, 10, -4 }, { 4683, 10, -4 }, { -10483, 10, -4 }, { -9971, 10, -4 }, { 11521, 10, -4 }, { -19504, 10, -4 }, { -27787, 10, -4 }, { -35187, 10, -4 }, { 247, 10, -4 }, { 14189, 10, -4 }, { -5405, 10, -4 }, { 15971, 10, -4 }, { 26973, 10, -4 }, { -12464, 10, -4 }, { -801, 10, -3 }, { 893, 10, -4 }, { 4117, 10, -4 }, { 525, 10, -4 }, { 6256, 10, -4 }, { -6751, 10, -4 }, { 2774, 10, -4 }, { 7688, 10, -4 }, { 18873, 10, -4 }, { -18334, 10, -4 }, { -15782, 10, -4 }, { 5267, 10, -4 }, { 11918, 10, -4 }, { -6372, 10, -4 }, { -408, 10, -3 }, { -14588, 10, -4 }, { -11619, 10, -4 }, { -12575, 10, -4 }, { 16793, 10, -4 }, { 33379, 10, -4 }, { 29051, 10, -4 }, { 31027, 10, -4 }, { -5925, 10, -4 }, { -26282, 10, -4 }, { -36281, 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 "00001AAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 22997, 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 { 106897, 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 { "12539773 59 17916314839981666113", "12553582 1 17902798461657312672", "13642711 20 18265918975758979510", "17921350 177 17906460922041722221", "19026451 147 17626064841126572615", "19319366 153 18340486780733774839", "19930381 70 18336837497394095091", "20600515 1 17115440469987880367", "20764821 26 17832998508572683440", "21634736 98 18339927021851442304", "238 59 17969761116243400524", "35225 105 17611491995684518407", "4409770 3 17400640914632914736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56302, 10, -2 }, { 717, 10, -2 }, { 523, 10, -2 }, { 258, 10, -2 }, { 377, 10, -2 }, { 8, 10, -1 }, { -123, 10, -2 }, { -207, 10, -2 }, { -247, 10, -2 }, { -378, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { 98, 10, -2 }, { -229, 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 { 1151922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 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, 115, 120, 134, 322, 212, 132, 269, 310, 382, 386, 122, 338, 264, 124, 109, 18, 195, 24, 34, 53, 356, 92, 435, 14, 116, 383, 186, 349, 298, 262, 152, 54, 23, 414, 334, 133, 429, 161, 327, 206, 364, 87, 213, 351, 328, 105, 199, 77, 370, 251, 112, 275, 202, 63, 319, 276, 130, 181, 340, 86, 397, 239, 257, 252, 220, 28, 235, 131, 12, 426, 163, 41, 363, 331, 99, 248, 353, 60, 153, 407, 57, 393, 22, 230, 388, 35, 13, 214, 303, 258, 399, 137, 215, 406, 261, 146, 367, 103, 17, 107, 358, 394, 359, 255, 259, 294, 345, 139, 83, 295, 21, 182, 15, 159, 238, 395, 128, 278, 172, 378, 232, 360, 55, 242, 304, 371, 320, 74, 93, 82, 260, 374, 184, 329, 175, 30, 314, 165, 296, 321, 40, 373, 73, 46, 47, 240, 237, 342, 68, 280, 234, 185, 180, 27, 377, 113, 325, 194, 168, 69, 431, 75, 190, 421, 95, 117, 125, 8, 270, 376, 434, 158, 223, 210, 430, 78, 300, 308, 302, 119, 25, 354, 171, 333, 29, 396, 43, 81, 208, 401, 408, 412, 188, 32, 375, 265, 154, 145, 368, 365, 94, 50, 72, 301, 379, 361, 277, 5, 4, 352, 121, 70, 425, 227, 174, 293, 288, 247, 169, 317, 315, 279, 292, 355, 88, 90, 362, 44, 423, 381, 45, 201, 191, 62, 221, 126, 217, 96, 67, 336, 3, 289, 19, 164, 268, 36, 176, 410, 129, 229, 136, 127, 151, 80, 141, 196, 91, 52, 318, 71, 143, 263, 357, 20, 42, 244, 433, 332, 135, 387, 324, 10, 341, 56, 283, 207, 100, 291, 192, 148, 118, 254, 97, 33, 250, 391, 347, 203, 2, 253, 114, 64, 415, 104, 157, 271, 413, 187, 402, 228, 85, 335, 211, 390, 65, 218, 179, 337, 307, 160, 156, 350, 26, 411, 256, 389, 166, 198, 400, 222, 38, 366, 372, 155, 274, 405, 392, 284, 31, 343, 403, 59, 241, 316, 422, 16, 339, 209, 150, 204, 167, 37, 123, 66, 79, 183, 404, 173, 290, 49, 313, 84, 323, 385, 311, 6, 398, 216, 76, 344, 197, 326, 101, 380, 286, 409, 267, 7, 285, 272, 281, 162, 225, 108, 140, 249, 428, 416, 305, 348, 418, 189, 273, 330, 98, 417, 106, 177, 149, 9, 436, 266, 138, 427, 246, 236, 193, 245, 102, 144, 369, 11, 110, 170, 384, 287, 231, 226, 233, 142, 205, 51, 111, 39, 297, 420, 346, 200, 147, 309, 306, 178, 89, 419, 299, 282, 219, 243, 424, 432, 61, 48, 312, 58, 224 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 1.51", "10 -0.7", "11 -0.57", "12 -0.54", "13 -0.77", "14 -0.7", "15 -0.77", "16 -0.77", "17 -0.7", "18 0.05", "19 -0.53", "2 1.51", "20 -0.57", "21 -0.66", "22 -0.85", "23 0.28", "24 0.28", "25 0.54", "26 0.28", "27 0.28", "28 -0.07", "29 0.04", "3 1.51", "30 0.14", "31 0.87", "32 0.55", "39 0.4", "4 -0.56", "40 0.4", "41 0.15", "42 0.4", "43 0.5", "44 0.4", "45 0.4", "46 0.5", "47 0.5", "48 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { "21", "1 10 acceptor", "1 11 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 19 donor", "1 21 donor", "1 22 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "3 18 20 29 cation", "4 3 15 16 17 anion", "5 18 20 28 29 30 rings", "5 4 23 24 25 26 rings", "6 19 21 28 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }