PC-Compounds ::= { { id { id cid 52643219 }, 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 }, element { s, o, n, n, n, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 13, 7, 8, 11, 13, 28, 29, 12, 14, 16, 9, 30, 31, 12, 17, 21, 22, 11, 19, 20, 32, 15, 15, 33, 28, 18, 34, 18, 35, 36, 23, 37, 24, 38, 25, 39, 26, 40, 24, 41, 42, 27, 29, 27, 43, 44 }, order { single, single, single, single, single, double, triple, triple, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 33, right 15, rtop 13, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { -20788, 10, -4 }, { 12487, 10, -4 }, { -27916, 10, -4 }, { -56103, 10, -4 }, { 59035, 10, -4 }, { -23857, 10, -4 }, { 15471, 10, -4 }, { -614, 10, -4 }, { 30278, 10, -4 }, { -15024, 10, -4 }, { -19901, 10, -4 }, { -10432, 10, -4 }, { -29046, 10, -4 }, { -34207, 10, -4 }, { -36453, 10, -4 }, { -27464, 10, -4 }, { -4221, 10, -4 }, { -17645, 10, -4 }, { -6777, 10, -4 }, { -16388, 10, -4 }, { 35521, 10, -4 }, { 388, 10, -2 }, { -3451, 10, -4 }, { -8183, 10, -4 }, { 49286, 10, -4 }, { 52566, 10, -4 }, { 57809, 10, -4 }, { -47449, 10, -4 }, { 54666, 10, -4 }, { 12469, 10, -4 }, { 10383, 10, -4 }, { -8108, 10, -4 }, { -40553, 10, -4 }, { -37886, 10, -4 }, { 3383, 10, -4 }, { -20452, 10, -4 }, { -3043, 10, -4 }, { -20026, 10, -4 }, { 28873, 10, -4 }, { 34826, 10, -4 }, { 2922, 10, -4 }, { -5489, 10, -4 }, { 592, 10, -2 }, { 68561, 10, -4 } }, y { { 16388, 10, -4 }, { -209, 10, -2 }, { 9973, 10, -4 }, { -153, 10, -4 }, { 26954, 10, -4 }, { -22222, 10, -4 }, { -1351, 10, -3 }, { -23689, 10, -4 }, { -11184, 10, -4 }, { 26253, 10, -4 }, { 21244, 10, -4 }, { -1936, 10, -3 }, { 6573, 10, -4 }, { -17664, 10, -4 }, { -4412, 10, -4 }, { -29412, 10, -4 }, { -30879, 10, -4 }, { -33738, 10, -4 }, { 37605, 10, -4 }, { 27852, 10, -4 }, { 1416, 10, -4 }, { -21633, 10, -4 }, { 43955, 10, -4 }, { 39159, 10, -4 }, { 3567, 10, -4 }, { -1948, 10, -3 }, { -6882, 10, -4 }, { -2295, 10, -4 }, { 16472, 10, -4 }, { -19092, 10, -4 }, { -3781, 10, -4 }, { -13972, 10, -4 }, { -25518, 10, -4 }, { -31711, 10, -4 }, { -34275, 10, -4 }, { -39332, 10, -4 }, { 41404, 10, -4 }, { 24187, 10, -4 }, { 9561, 10, -4 }, { -31491, 10, -4 }, { 52757, 10, -4 }, { 44227, 10, -4 }, { -27616, 10, -4 }, { -5362, 10, -4 } }, z { { 16586, 10, -4 }, { -6488, 10, -4 }, { -7357, 10, -4 }, { 26988, 10, -4 }, { -1472, 10, -4 }, { -2477, 10, -4 }, { 5348, 10, -4 }, { -8907, 10, -4 }, { 6069, 10, -4 }, { 3673, 10, -4 }, { -8435, 10, -4 }, { 5, 10, -4 }, { 5271, 10, -4 }, { 6914, 10, -4 }, { 10187, 10, -4 }, { -13875, 10, -4 }, { -20304, 10, -4 }, { -22788, 10, -4 }, { 4218, 10, -4 }, { -20406, 10, -4 }, { 3183, 10, -4 }, { 9644, 10, -4 }, { -7774, 10, -4 }, { -19937, 10, -4 }, { 387, 10, -3 }, { 10335, 10, -4 }, { 7446, 10, -4 }, { 19559, 10, -4 }, { 922, 10, -4 }, { 14316, 10, -4 }, { 522, 10, -3 }, { 9127, 10, -4 }, { 10977, 10, -4 }, { -15948, 10, -4 }, { -27283, 10, -4 }, { -31664, 10, -4 }, { 13678, 10, -4 }, { -29964, 10, -4 }, { 378, 10, -4 }, { 11909, 10, -4 }, { -7575, 10, -4 }, { -29163, 10, -4 }, { 13118, 10, -4 }, { 8028, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323459300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825607, 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 { 40671, 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 { "10165383 225 17703796881774195707", "10670039 82 18337674230765540156", "10871710 139 18338791337935486830", "11595378 159 18187655678270127830", "12422481 6 18266194858893440473", "13583140 156 17824537461860582330", "13627167 48 18334862753689628204", "13761468 95 18270974423323823896", "14068700 675 17416103209394762799", "14840074 17 18339091470155062249", "14950920 106 17603861153334176634", "15021287 119 18262789671952664330", "15160629 57 17970369176961927869", "16110190 28 18339931501322945320", "161222 619 17907585727033058561", "17492 54 18050250788510605607", "17899979 19 18261672687843663357", "17980427 23 18270412684809941747", "18393751 57 18271253742264479907", "20764821 26 18123735707429192576", "22907989 373 18269251539456651172", "25019877 29 17060344058748782263", "3187 122 18044957692121078313", "469060 322 18118389864355867176", "474144 1 17898314893678718340", "5252454 2 18060132133310439026", "6608658 132 18195238052473989742", "7399639 24 18054238631106282963", "9862522 239 18199173006298994062", "9981440 41 17691382141312834539", "9982175 49 17902521715593497964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1128, 10, -2 }, { 568, 10, -2 }, { 204, 10, -2 }, { 1729, 10, -2 }, { 391, 10, -2 }, { -23, 10, -2 }, { -58, 10, -2 }, { 674, 10, -2 }, { -181, 10, -2 }, { -377, 10, -2 }, { -284, 10, -2 }, { -27, 10, -2 }, { -95, 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 { 126457, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 350, 274, 65, 227, 175, 104, 60, 43, 139, 81, 312, 98, 70, 329, 160, 237, 176, 54, 268, 8, 158, 231, 184, 222, 53, 208, 120, 240, 188, 228, 279, 234, 148, 230, 352, 265, 170, 327, 335, 20, 146, 159, 12, 173, 150, 221, 277, 196, 123, 318, 293, 169, 122, 38, 214, 101, 115, 137, 82, 183, 333, 28, 252, 154, 164, 320, 272, 143, 302, 211, 190, 83, 314, 295, 163, 216, 235, 322, 119, 69, 209, 126, 68, 129, 303, 161, 75, 89, 259, 263, 59, 138, 144, 186, 36, 165, 323, 345, 233, 162, 239, 319, 200, 77, 242, 195, 306, 151, 62, 193, 13, 337, 42, 74, 149, 79, 258, 27, 299, 6, 182, 276, 256, 177, 326, 167, 202, 23, 7, 203, 254, 275, 34, 5, 47, 100, 251, 132, 76, 269, 217, 110, 29, 147, 25, 153, 296, 178, 336, 11, 315, 332, 179, 238, 86, 282, 152, 52, 285, 283, 236, 131, 133, 1, 49, 310, 247, 96, 24, 111, 108, 250, 257, 91, 90, 341, 50, 45, 304, 317, 253, 73, 168, 241, 206, 44, 128, 334, 93, 112, 215, 155, 249, 321, 197, 294, 189, 271, 32, 99, 171, 324, 127, 286, 71, 307, 292, 348, 172, 85, 106, 328, 51, 37, 117, 344, 103, 9, 264, 4, 46, 125, 278, 3, 270, 40, 331, 105, 64, 22, 325, 187, 55, 14, 107, 58, 194, 219, 21, 15, 201, 210, 124, 213, 33, 192, 273, 212, 102, 116, 19, 218, 136, 245, 18, 207, 342, 313, 10, 289, 63, 287, 224, 31, 305, 109, 57, 26, 16, 244, 87, 290, 135, 301, 78, 308, 343, 349, 220, 191, 204, 88, 130, 316, 223, 229, 17, 72, 267, 180, 145, 260, 198, 205, 311, 280, 174, 156, 67, 346, 266, 185, 309, 134, 284, 114, 30, 142, 255, 246, 84, 347, 226, 41, 291, 338, 261, 94, 243, 339, 340, 351, 248, 92, 35, 66, 300, 199, 121, 48, 56, 181, 330, 39, 61, 288, 157, 166, 141, 232, 113, 281, 118, 297, 298, 262, 225, 97, 140, 80, 95 } } } } }, 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 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 0.33", "14 -0.18", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.07", "26 -0.15", "27 -0.15", "28 0.49", "29 0.48", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.56", "6 0.03", "7 0.42", "8 0.08", "9 -0.14" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 3 10 11 13 rings", "6 10 11 19 20 23 24 rings", "6 6 8 12 16 17 18 rings", "6 9 21 22 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }