PC-Compounds ::= { { id { id cid 54691659 }, 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 }, element { cl, s, s, o, o, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 24, 25, 26, 26, 26, 28, 28, 28 }, aid2 { 24, 12, 14, 14, 20, 18, 28, 16, 39, 22, 23, 11, 22, 29, 15, 23, 33, 27, 12, 13, 16, 14, 27, 18, 19, 21, 19, 24, 26, 25, 30, 23, 31, 32, 22, 34, 25, 35, 36, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, 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, 41, 42 }, conformers { { x { { 51098, 10, -4 }, { -21314, 10, -4 }, { -14121, 10, -4 }, { 22549, 10, -4 }, { -29232, 10, -4 }, { -36631, 10, -4 }, { 14051, 10, -4 }, { -29742, 10, -4 }, { 15435, 10, -4 }, { -20757, 10, -4 }, { -26117, 10, -4 }, { -26081, 10, -4 }, { -22235, 10, -4 }, { -1933, 10, -3 }, { 23955, 10, -4 }, { -2962, 10, -3 }, { 3735, 10, -3 }, { 27341, 10, -4 }, { 28958, 10, -4 }, { 2072, 10, -4 }, { -33141, 10, -4 }, { -33353, 10, -4 }, { 11146, 10, -4 }, { 40737, 10, -4 }, { 35733, 10, -4 }, { 42502, 10, -4 }, { -21419, 10, -4 }, { 10165, 10, -4 }, { -2971, 10, -3 }, { 26686, 10, -4 }, { 6539, 10, -4 }, { 896, 10, -4 }, { 12185, 10, -4 }, { -3596, 10, -3 }, { 38326, 10, -4 }, { 53442, 10, -4 }, { 39203, 10, -4 }, { 38882, 10, -4 }, { -31886, 10, -4 }, { 6042, 10, -4 }, { 11882, 10, -4 }, { 2964, 10, -4 } }, y { { -25945, 10, -4 }, { 7003, 10, -4 }, { 34919, 10, -4 }, { -11628, 10, -4 }, { -22101, 10, -4 }, { -29858, 10, -4 }, { 30444, 10, -4 }, { -8841, 10, -4 }, { 12825, 10, -4 }, { 26599, 10, -4 }, { -381, 10, -4 }, { -5127, 10, -4 }, { 13228, 10, -4 }, { 18505, 10, -4 }, { 356, 10, -3 }, { -18448, 10, -4 }, { -2469, 10, -4 }, { -8493, 10, -4 }, { 6569, 10, -4 }, { 32208, 10, -4 }, { -26688, 10, -4 }, { -22032, 10, -4 }, { 2515, 10, -3 }, { -14522, 10, -4 }, { -17533, 10, -4 }, { 1122, 10, -4 }, { 20613, 10, -4 }, { -18678, 10, -4 }, { -5177, 10, -4 }, { 15708, 10, -4 }, { 41908, 10, -4 }, { 26716, 10, -4 }, { 9892, 10, -4 }, { -37, 10, -1 }, { -26905, 10, -4 }, { 1594, 10, -4 }, { -6219, 10, -4 }, { 1091, 10, -3 }, { -31441, 10, -4 }, { -17636, 10, -4 }, { -29293, 10, -4 }, { -14678, 10, -4 } }, z { { -15029, 10, -4 }, { 18341, 10, -4 }, { 9454, 10, -4 }, { 24273, 10, -4 }, { 23858, 10, -4 }, { -22578, 10, -4 }, { -325, 10, -3 }, { -16027, 10, -4 }, { 12227, 10, -4 }, { -28782, 10, -4 }, { -5643, 10, -4 }, { 7312, 10, -4 }, { -662, 10, -3 }, { 5777, 10, -4 }, { 575, 10, -3 }, { 10626, 10, -4 }, { -13432, 10, -4 }, { 11904, 10, -4 }, { -6918, 10, -4 }, { 17296, 10, -4 }, { 616, 10, -4 }, { -13676, 10, -4 }, { 7449, 10, -4 }, { -7277, 10, -4 }, { 5389, 10, -4 }, { -26996, 10, -4 }, { -18862, 10, -4 }, { 24819, 10, -4 }, { -25494, 10, -4 }, { -12205, 10, -4 }, { 197, 10, -2 }, { 26675, 10, -4 }, { 21411, 10, -4 }, { 2459, 10, -4 }, { 10263, 10, -4 }, { -26946, 10, -4 }, { -34422, 10, -4 }, { -30331, 10, -4 }, { 24469, 10, -4 }, { 3489, 10, -3 }, { 22793, 10, -4 }, { 17626, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342874B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749065, 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 { 50818, 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 { "10928967 22 18201733859333146886", "12156800 1 14244084455633505924", "12363563 72 17988062414489994428", "12539773 59 18117301184371945557", "12553582 1 18411987978690611731", "12596599 1 18059861687550794347", "12633257 1 17130736979038313359", "12788726 201 18338233752765496377", "13383661 66 15895050071663930550", "13947920 24 16664048293802797220", "13965767 371 10015599293531503594", "14114206 34 18260831483706155231", "14251751 93 18189630353750743214", "14279260 333 17826815654924067378", "150020 26 14043256659586411877", "15484559 13 13779438354218218630", "15664445 248 17607794308311461885", "17809404 112 18057012810184510938", "17974551 9 14114751183316823046", "19315092 285 14761485078273642308", "19319366 153 17824845350764422384", "20587220 17 17047706478484493075", "20775530 9 18340207508811647143", "21133410 62 15317388626967298774", "21285901 2 17612834456901904021", "21315764 21 16156490370104994491", "22907989 373 17675923201152846327", "238 59 18044643445942493226", "35225 105 18267875982081320573", "469060 322 14276312498499857370", "70251023 43 18270114746611616823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54738, 10, -2 }, { 859, 10, -2 }, { 43, 10, -1 }, { 28, 10, -1 }, { 845, 10, -2 }, { 123, 10, -2 }, { -48, 10, -2 }, { -693, 10, -2 }, { -402, 10, -2 }, { -319, 10, -2 }, { -9, 10, -2 }, { -33, 10, -2 }, { -39, 10, -2 }, { 5, 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 { 1147666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 202, 52, 385, 154, 148, 30, 338, 403, 209, 143, 325, 196, 270, 7, 173, 5, 144, 110, 1, 142, 187, 44, 128, 169, 98, 27, 366, 328, 308, 62, 45, 50, 290, 58, 363, 82, 189, 36, 288, 248, 60, 271, 279, 183, 34, 401, 131, 367, 228, 359, 70, 149, 319, 77, 313, 400, 33, 67, 391, 90, 39, 147, 327, 112, 49, 343, 233, 160, 119, 181, 74, 17, 381, 71, 132, 172, 352, 108, 395, 301, 242, 93, 32, 398, 382, 215, 94, 4, 259, 2, 16, 226, 48, 223, 390, 324, 350, 253, 22, 296, 66, 42, 198, 157, 37, 354, 95, 300, 212, 275, 353, 138, 176, 130, 287, 306, 21, 370, 38, 342, 307, 397, 6, 150, 123, 335, 272, 247, 388, 302, 207, 179, 100, 76, 269, 14, 254, 133, 23, 332, 266, 362, 86, 227, 10, 293, 164, 191, 24, 177, 377, 383, 277, 68, 348, 394, 396, 9, 141, 355, 43, 185, 40, 375, 336, 113, 85, 347, 105, 320, 239, 274, 231, 194, 197, 180, 316, 109, 99, 364, 120, 386, 322, 102, 92, 101, 97, 91, 387, 158, 339, 305, 63, 122, 159, 208, 64, 262, 12, 214, 311, 349, 55, 87, 57, 29, 8, 378, 357, 334, 53, 281, 152, 51, 331, 356, 124, 369, 295, 243, 11, 257, 374, 84, 221, 54, 201, 61, 118, 25, 376, 210, 195, 298, 59, 244, 317, 264, 146, 83, 351, 31, 312, 261, 178, 371, 193, 278, 299, 333, 18, 222, 205, 289, 56, 204, 167, 15, 238, 188, 345, 184, 111, 276, 255, 136, 267, 341, 41, 72, 219, 246, 402, 361, 225, 168, 69, 241, 218, 35, 251, 166, 240, 117, 318, 80, 203, 329, 237, 200, 303, 229, 13, 245, 65, 314, 286, 358, 217, 161, 96, 46, 127, 235, 73, 47, 384, 315, 372, 171, 379, 79, 346, 260, 170, 399, 263, 19, 321, 28, 252, 206, 126, 273, 292, 121, 368, 107, 280, 116, 216, 323, 89, 310, 249, 155, 88, 291, 20, 134, 373, 283, 163, 330, 81, 360, 26, 125, 199, 115, 213, 285, 186, 393, 137, 256, 337, 145, 230, 344, 282, 75, 182, 135, 156, 104, 294, 78, 232, 265, 326, 236, 165, 103, 268, 365, 162, 174, 192, 297, 151, 309, 175, 234, 190, 129, 284, 304, 211, 389, 140, 114, 250, 220, 258, 106, 392, 340, 153, 139, 380, 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 { "34", "1 -0.18", "10 -0.56", "11 0.06", "12 -0.01", "13 0.02", "14 0.1", "15 0.12", "16 0.12", "17 -0.14", "18 0.08", "19 -0.15", "2 -0.08", "20 0.29", "21 -0.14", "22 0.62", "23 0.57", "24 0.18", "25 -0.15", "26 0.14", "27 0.54", "28 0.28", "29 0.37", "3 -0.29", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "39 0.45", "4 -0.36", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.55" } }, { 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 { 6, 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 { "10", "1 10 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 11 12 13 14 rings", "6 15 17 18 19 24 25 rings", "6 8 11 12 16 21 22 rings" } } }, count { heavy-atom 28, 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 27 } } }