PC-Compounds ::= { { id { id cid 7217941 }, 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 }, element { s, o, o, o, o, o, o, n, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 21, 21, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 12, 24, 11, 17, 13, 20, 16, 20, 8, 8, 21, 24, 25, 24, 26, 12, 15, 28, 29, 16, 17, 18, 19, 20, 16, 30, 31, 22, 32, 23, 33, 22, 23, 34, 35, 27, 36, 27, 37, 38 }, order { single, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -46056, 10, -4 }, { -18356, 10, -4 }, { 16726, 10, -4 }, { 2397, 10, -4 }, { 16468, 10, -4 }, { 8527, 10, -3 }, { 8439, 10, -3 }, { 78769, 10, -4 }, { -69309, 10, -4 }, { -69606, 10, -4 }, { -24988, 10, -4 }, { -39888, 10, -4 }, { 3, 10, -1 }, { 3714, 10, -3 }, { -18624, 10, -4 }, { -382, 10, -3 }, { -4616, 10, -4 }, { 44258, 10, -4 }, { 43283, 10, -4 }, { 22326, 10, -4 }, { 64622, 10, -4 }, { 58158, 10, -4 }, { 57183, 10, -4 }, { -63413, 10, -4 }, { -82556, 10, -4 }, { -82843, 10, -4 }, { -89916, 10, -4 }, { -4433, 10, -3 }, { -42957, 10, -4 }, { -23889, 10, -4 }, { -71, 10, -3 }, { 39333, 10, -4 }, { 37734, 10, -4 }, { 63626, 10, -4 }, { 61883, 10, -4 }, { -87248, 10, -4 }, { -87777, 10, -4 }, { -100536, 10, -4 } }, y { { 6184, 10, -4 }, { 2299, 10, -4 }, { -5197, 10, -4 }, { -22981, 10, -4 }, { 10801, 10, -4 }, { 12892, 10, -4 }, { -8228, 10, -4 }, { 2445, 10, -4 }, { -6874, 10, -4 }, { 16549, 10, -4 }, { -661, 10, -3 }, { -5792, 10, -4 }, { -5668, 10, -4 }, { 3233, 10, -4 }, { -1519, 10, -3 }, { -15293, 10, -4 }, { 2313, 10, -4 }, { 14725, 10, -4 }, { -8512, 10, -4 }, { 3511, 10, -4 }, { 2707, 10, -4 }, { 14458, 10, -4 }, { -8779, 10, -4 }, { 5183, 10, -4 }, { -7273, 10, -4 }, { 15431, 10, -4 }, { 3665, 10, -4 }, { -15608, 10, -4 }, { -2872, 10, -4 }, { -22112, 10, -4 }, { 968, 10, -3 }, { 23941, 10, -4 }, { -17625, 10, -4 }, { 23599, 10, -4 }, { -18116, 10, -4 }, { -16955, 10, -4 }, { 24561, 10, -4 }, { 3057, 10, -4 } }, z { { 6532, 10, -4 }, { -12938, 10, -4 }, { -5569, 10, -4 }, { 10945, 10, -4 }, { 11229, 10, -4 }, { 1244, 10, -4 }, { -4677, 10, -4 }, { -1219, 10, -4 }, { 5024, 10, -4 }, { -628, 10, -4 }, { -4635, 10, -4 }, { -549, 10, -3 }, { -5247, 10, -4 }, { 218, 10, -3 }, { 3475, 10, -4 }, { 3707, 10, -4 }, { -12809, 10, -4 }, { 4911, 10, -4 }, { -1627, 10, -4 }, { 3364, 10, -4 }, { -5, 10, -3 }, { 3784, 10, -4 }, { -2755, 10, -4 }, { 3311, 10, -4 }, { 2496, 10, -4 }, { -2983, 10, -4 }, { -1576, 10, -4 }, { -3479, 10, -4 }, { -15596, 10, -4 }, { 9938, 10, -4 }, { -19688, 10, -4 }, { 7865, 10, -4 }, { -3648, 10, -4 }, { 5958, 10, -4 }, { -5737, 10, -4 }, { 3878, 10, -4 }, { -6141, 10, -4 }, { -3536, 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 "006E231500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767831, 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 { 55907, 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 { "10 15 18040714762574782193", "100830 39 18343303657000537417", "10165383 225 18333167271381779306", "106641 1 17531249474323727881", "10670039 82 16702024141668932745", "10674148 151 18334290985915003904", "11135609 127 16773223115978796312", "11408170 108 15697449819871426278", "12082328 90 8574443010674183275", "13540713 4 16807837751607079567", "13685833 64 8358258151085605761", "13968360 50 15841558444097731877", "14123256 10 8430316835459865824", "14150022 121 17749385920018465013", "14251764 18 18411133640886263366", "14251764 46 18410293613986616815", "14933364 13 18413388739741026189", "15183329 4 16415479346485235753", "15301273 46 17821446842175231787", "15461852 350 18059851801643926503", "15840311 113 18261395585418382644", "15849732 13 18334577953970340973", "18006028 8 14056719054719606367", "18335252 114 17489583459250544601", "18335252 98 10737280247534083600", "21033648 29 18199454627921135088", "21150785 3 13398631649627457837", "21267235 1 8070029973851869002", "21585482 111 18263924329287741429", "21792934 111 17917704709638824040", "21792961 116 15985110708180230719", "22224240 67 17821446863750386307", "23559900 14 18337948017703188144", "249057 3 16630521860462588469", "2838139 119 17489867142257287433", "28498 318 17988927756385215414", "3009799 131 12463571777073994235", "335352 9 18059857285383583740", "4073 2 18262520411045291834", "4325135 7 17203608182375556205", "437795 83 18129936764548642573", "5219985 9 14923943462064894007", "5283156 175 7925914785406559517", "5385378 56 17895471436418978394", "5758199 1 18113899356079004267", "59682541 35 16660647379378216161", "5969126 39 10880000137990215891", "59755656 520 18408879664247352391", "6081469 158 14117804600796535232", "67123 10 18413388748515655175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50934, 10, -2 }, { 2899, 10, -2 }, { 158, 10, -2 }, { 9, 10, -1 }, { 1194, 10, -2 }, { 9, 10, -2 }, { -6, 10, -2 }, { -907, 10, -2 }, { 9, 10, -2 }, { 7, 10, -2 }, { 3, 10, -1 }, { 22, 10, -2 }, { 4, 10, -2 }, { 73, 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 { 109115, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2821, 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, 284, 38, 381, 346, 287, 191, 304, 35, 366, 370, 29, 303, 59, 396, 122, 349, 408, 352, 26, 388, 400, 186, 30, 28, 347, 199, 95, 338, 311, 9, 289, 291, 158, 314, 209, 14, 295, 107, 307, 313, 96, 34, 319, 217, 2, 137, 89, 188, 177, 144, 131, 81, 224, 403, 138, 5, 280, 336, 128, 351, 16, 160, 169, 409, 243, 68, 395, 329, 260, 31, 205, 253, 227, 132, 379, 15, 407, 57, 264, 292, 326, 63, 234, 180, 10, 308, 161, 399, 156, 251, 299, 368, 66, 78, 4, 328, 149, 321, 263, 362, 371, 7, 339, 216, 79, 152, 254, 72, 410, 344, 164, 20, 375, 142, 325, 54, 139, 214, 367, 298, 22, 290, 140, 173, 213, 179, 193, 256, 157, 394, 276, 174, 24, 282, 373, 90, 51, 143, 361, 252, 210, 305, 240, 391, 312, 393, 159, 334, 124, 285, 194, 192, 384, 231, 40, 75, 300, 244, 223, 315, 348, 77, 6, 286, 327, 21, 402, 207, 272, 208, 302, 211, 203, 99, 69, 247, 249, 390, 83, 248, 357, 200, 387, 170, 310, 269, 404, 114, 330, 376, 270, 274, 49, 184, 350, 320, 241, 258, 369, 353, 171, 166, 283, 100, 412, 25, 281, 232, 255, 355, 73, 363, 268, 277, 46, 294, 257, 265, 198, 8, 259, 126, 324, 64, 309, 401, 392, 133, 70, 41, 317, 111, 52, 123, 242, 62, 233, 322, 185, 11, 342, 92, 204, 288, 267, 385, 168, 318, 343, 382, 365, 359, 250, 153, 235, 406, 146, 80, 405, 230, 58, 206, 82, 116, 43, 374, 236, 50, 279, 316, 239, 18, 306, 175, 106, 331, 262, 380, 102, 65, 196, 397, 86, 42, 195, 48, 333, 162, 115, 190, 246, 358, 266, 127, 87, 337, 155, 398, 278, 237, 104, 167, 151, 109, 332, 364, 172, 61, 335, 212, 121, 141, 148, 165, 221, 341, 93, 219, 12, 163, 386, 383, 176, 117, 36, 222, 110, 225, 33, 85, 154, 226, 301, 76, 19, 354, 98, 377, 55, 389, 71, 378, 356, 411, 238, 187, 229, 360, 27, 345, 118, 45, 125, 39, 108, 136, 245, 91, 372, 60, 181, 103, 84, 3, 119, 228, 145, 32, 134, 297, 147, 113, 135, 88, 23, 105, 201, 271, 37, 197, 183, 13, 56, 129, 101, 178, 323, 44, 261, 67, 220, 97, 53, 273, 120, 17, 74, 112, 275, 189, 296, 293, 47, 215, 218, 130, 94, 202, 340, 182, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.33", "10 -0.62", "11 -0.06", "12 0.37", "13 0.09", "14 0.09", "15 -0.14", "16 0.54", "17 -0.07", "18 -0.15", "19 -0.15", "2 -0.15", "20 0.63", "21 0.13", "22 -0.15", "23 -0.15", "24 0.72", "25 0.16", "26 0.16", "27 -0.15", "3 -0.23", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 -0.52", "7 -0.52", "8 0.91", "9 -0.62" } }, { 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 { "11", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 acceptor", "3 9 10 24 cation", "6 14 18 19 21 22 23 rings", "6 2 11 13 15 16 17 rings", "6 9 10 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 1 } } }