PC-Compounds ::= { { id { id cid 644968 }, 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 }, element { o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24 }, aid2 { 11, 22, 13, 9, 13, 27, 5, 6, 12, 18, 7, 18, 23, 24, 10, 25, 26, 11, 14, 15, 13, 28, 29, 16, 30, 17, 31, 17, 32, 33, 19, 20, 21, 23, 34, 24, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 19859, 10, -4 }, { 9423, 10, -4 }, { 23873, 10, -4 }, { -12328, 10, -4 }, { -16797, 10, -4 }, { -20428, 10, -4 }, { -31339, 10, -4 }, { -5713, 10, -3 }, { 3583, 10, -3 }, { 41565, 10, -4 }, { 33322, 10, -4 }, { 975, 10, -4 }, { 11611, 10, -4 }, { 55328, 10, -4 }, { 38841, 10, -4 }, { 60849, 10, -4 }, { 52605, 10, -4 }, { -28854, 10, -4 }, { -38431, 10, -4 }, { -3541, 10, -3 }, { -50819, 10, -4 }, { 12188, 10, -4 }, { -45007, 10, -4 }, { -59727, 10, -4 }, { 43047, 10, -4 }, { 33831, 10, -4 }, { 24757, 10, -4 }, { 576, 10, -4 }, { 3124, 10, -4 }, { 61889, 10, -4 }, { 33073, 10, -4 }, { 71565, 10, -4 }, { 56916, 10, -4 }, { -25924, 10, -4 }, { -53685, 10, -4 }, { 12735, 10, -4 }, { 14897, 10, -4 }, { 1723, 10, -4 }, { -43129, 10, -4 }, { -69507, 10, -4 } }, y { { 8486, 10, -4 }, { -21228, 10, -4 }, { -17627, 10, -4 }, { -18583, 10, -4 }, { -6187, 10, -4 }, { -27218, 10, -4 }, { -20093, 10, -4 }, { 23781, 10, -4 }, { -15191, 10, -4 }, { -1488, 10, -4 }, { 9761, 10, -4 }, { -22569, 10, -4 }, { -20457, 10, -4 }, { -3, 10, -4 }, { 22493, 10, -4 }, { 12729, 10, -4 }, { 23977, 10, -4 }, { -7586, 10, -4 }, { 3037, 10, -4 }, { 15641, 10, -4 }, { 825, 10, -4 }, { 20508, 10, -4 }, { 25573, 10, -4 }, { 11419, 10, -4 }, { -22747, 10, -4 }, { -17088, 10, -4 }, { -17393, 10, -4 }, { -33198, 10, -4 }, { -16823, 10, -4 }, { -8664, 10, -4 }, { 31676, 10, -4 }, { 13887, 10, -4 }, { 33887, 10, -4 }, { 1796, 10, -3 }, { -88, 10, -2 }, { 25805, 10, -4 }, { 26892, 10, -4 }, { 17619, 10, -4 }, { 35562, 10, -4 }, { 10198, 10, -4 } }, z { { 3365, 10, -4 }, { 12832, 10, -4 }, { -4983, 10, -4 }, { -5295, 10, -4 }, { -7106, 10, -4 }, { 761, 10, -4 }, { 3281, 10, -4 }, { 1103, 10, -4 }, { 287, 10, -3 }, { 1386, 10, -4 }, { 1697, 10, -4 }, { -9788, 10, -4 }, { 773, 10, -4 }, { -328, 10, -4 }, { 292, 10, -4 }, { -1732, 10, -4 }, { -1423, 10, -4 }, { -1538, 10, -4 }, { -639, 10, -4 }, { -5714, 10, -4 }, { 5308, 10, -4 }, { 3563, 10, -4 }, { -4606, 10, -4 }, { 5923, 10, -4 }, { -445, 10, -4 }, { 13477, 10, -4 }, { -15101, 10, -4 }, { -12397, 10, -4 }, { -18864, 10, -4 }, { -572, 10, -4 }, { 429, 10, -4 }, { -3062, 10, -4 }, { -2517, 10, -4 }, { -10447, 10, -4 }, { 942, 10, -3 }, { -6008, 10, -4 }, { 1204, 10, -3 }, { 4991, 10, -4 }, { -8404, 10, -4 }, { 1046, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009D7680000009E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594186, 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 { 40597, 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 { "12107183 9 18263914459162297050", "12788726 201 17560523889313741473", "13402501 40 18411418380291586485", "13785724 45 17907012877449428690", "13944108 23 17982452594433121785", "14251764 75 18341059566115448689", "14790565 3 18264773349568421476", "15142526 21 18187364345826586251", "15196674 1 18339360863805442030", "15238133 3 18334582378118841902", "15519825 34 16588886697172909537", "1601671 61 18412542111503324856", "16760501 71 18410016524725455345", "17810953 82 18411141294586673716", "18608769 82 18339364192642629547", "21279426 13 18342183258925383854", "21315764 119 11887676148362338923", "21421861 104 17968642832273955778", "23227448 37 18413668007289546663", "23559900 14 18199749137676046854", "245318 6 17969800733080430796", "2838139 119 18412820291839186614", "335352 9 18412262814444396262", "338550 245 18261679263465292212", "350125 39 18341612676762621971", "3680242 22 18263076639748876418", "5081480 168 17413910610750506494", "5104073 3 18113333115669263114", "59755656 215 18341900645587407796", "636775 72 17836361924214433520", "7288768 16 17967812786029297283", "7808743 9 18410852187579691579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45228, 10, -2 }, { 1506, 10, -2 }, { 341, 10, -2 }, { 8, 10, -1 }, { 197, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { -1122, 10, -2 }, { 81, 10, -2 }, { 53, 10, -2 }, { -15, 10, -2 }, { 18, 10, -2 }, { 17, 10, -2 }, { 2, 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 { 972653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2483, 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 { 158, 407, 96, 206, 376, 27, 230, 438, 292, 48, 202, 435, 84, 352, 31, 345, 200, 215, 180, 175, 126, 385, 39, 370, 392, 228, 160, 397, 157, 44, 102, 68, 253, 196, 226, 247, 241, 63, 364, 118, 411, 41, 165, 156, 437, 181, 90, 338, 54, 199, 136, 178, 333, 122, 210, 288, 264, 249, 389, 315, 141, 358, 53, 201, 277, 335, 78, 81, 224, 390, 301, 250, 140, 234, 217, 220, 69, 233, 421, 138, 257, 171, 382, 248, 262, 103, 185, 134, 144, 281, 398, 399, 172, 154, 310, 131, 429, 150, 213, 93, 405, 18, 270, 146, 442, 225, 37, 251, 91, 169, 274, 72, 347, 319, 3, 30, 67, 284, 434, 258, 240, 15, 5, 419, 75, 107, 244, 294, 155, 218, 307, 330, 25, 99, 303, 174, 401, 114, 13, 355, 436, 123, 11, 339, 147, 369, 393, 60, 400, 80, 82, 43, 276, 323, 16, 272, 402, 22, 148, 4, 137, 2, 406, 173, 29, 132, 179, 229, 87, 195, 344, 432, 49, 86, 239, 46, 211, 354, 117, 10, 378, 337, 168, 42, 133, 341, 51, 351, 232, 263, 8, 256, 289, 85, 332, 163, 387, 259, 295, 386, 312, 198, 1, 433, 73, 371, 423, 219, 425, 191, 17, 101, 70, 444, 47, 282, 182, 245, 320, 418, 56, 14, 97, 269, 424, 188, 61, 285, 340, 12, 296, 52, 293, 300, 83, 77, 271, 212, 349, 161, 243, 316, 216, 409, 21, 26, 325, 255, 420, 145, 266, 283, 242, 311, 361, 416, 92, 105, 366, 164, 166, 64, 109, 427, 305, 298, 119, 120, 153, 116, 391, 261, 441, 110, 36, 209, 367, 62, 28, 162, 9, 359, 363, 45, 186, 65, 324, 297, 331, 130, 278, 55, 260, 115, 321, 414, 100, 104, 373, 38, 327, 377, 227, 189, 343, 235, 57, 58, 7, 280, 246, 326, 23, 365, 440, 203, 372, 223, 287, 159, 176, 35, 309, 426, 336, 127, 379, 33, 197, 422, 291, 412, 34, 50, 94, 221, 353, 265, 231, 207, 328, 40, 222, 384, 396, 350, 342, 236, 24, 279, 108, 106, 190, 170, 192, 346, 88, 98, 431, 177, 71, 59, 74, 208, 403, 362, 313, 357, 151, 430, 290, 415, 381, 142, 267, 112, 428, 135, 237, 187, 214, 314, 380, 329, 66, 129, 395, 374, 368, 79, 252, 111, 193, 348, 275, 95, 205, 308, 184, 254, 356, 125, 76, 286, 143, 317, 408, 443, 273, 238, 32, 183, 6, 167, 194, 152, 404, 121, 394, 410, 302, 139, 318, 360, 124, 128, 204, 439, 20, 299, 388, 322, 149, 334, 304, 413, 19, 417, 306, 113, 268, 383, 89, 375 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.14", "11 0.08", "12 0.32", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.46", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.28", "23 0.16", "24 0.16", "27 0.37", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 0.58", "40 0.15", "5 -0.71", "6 -0.42", "7 -0.23", "8 -0.62", "9 0.44" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 8 acceptor", "3 5 7 18 cation", "5 4 5 6 7 18 rings", "6 10 11 14 15 16 17 rings", "6 8 19 20 21 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }