PC-Compounds ::= { { id { id cid 20843328 }, 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, 49 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 4, 7, 19, 49, 19, 7, 10, 22, 6, 8, 23, 24, 9, 25, 26, 13, 11, 27, 28, 12, 29, 30, 16, 31, 32, 14, 33, 34, 15, 35, 36, 17, 37, 19, 38, 39, 17, 40, 18, 41, 42, 20, 43, 21, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 10, bottom 7, below 22, parity counterclockwise, type tetrahedral }, planar { left 7, ltop 1, lbottom 4, right 13, rtop 17, rbottom 37, parity same, type planar }, planar { left 15, ltop 12, lbottom 40, right 17, rtop 13, rbottom 42, parity same, type planar }, planar { left 16, ltop 10, lbottom 41, right 18, rtop 20, rbottom 43, 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, 45, 46, 47, 48, 49 }, conformers { { x { { -54291, 10, -4 }, { 82339, 10, -4 }, { 68618, 10, -4 }, { -49509, 10, -4 }, { 25135, 10, -4 }, { 15244, 10, -4 }, { -423, 10, -2 }, { 38192, 10, -4 }, { 2131, 10, -4 }, { -47867, 10, -4 }, { 47988, 10, -4 }, { -7764, 10, -4 }, { -31747, 10, -4 }, { 61202, 10, -4 }, { -20139, 10, -4 }, { -34021, 10, -4 }, { -3091, 10, -3 }, { -26114, 10, -4 }, { 70825, 10, -4 }, { -30026, 10, -4 }, { -36986, 10, -4 }, { -5375, 10, -3 }, { 27442, 10, -4 }, { 20377, 10, -4 }, { 12965, 10, -4 }, { 19968, 10, -4 }, { 43008, 10, -4 }, { 35898, 10, -4 }, { -2682, 10, -4 }, { 4555, 10, -4 }, { -51447, 10, -4 }, { -54686, 10, -4 }, { 43341, 10, -4 }, { 49904, 10, -4 }, { -2855, 10, -4 }, { -10138, 10, -4 }, { -23365, 10, -4 }, { 59368, 10, -4 }, { 65962, 10, -4 }, { -20184, 10, -4 }, { -30392, 10, -4 }, { -39431, 10, -4 }, { -16359, 10, -4 }, { -36208, 10, -4 }, { -20885, 10, -4 }, { -39326, 10, -4 }, { -30616, 10, -4 }, { -46368, 10, -4 }, { 88526, 10, -4 } }, y { { 5807, 10, -4 }, { -11987, 10, -4 }, { -1731, 10, -3 }, { -2357, 10, -4 }, { 10717, 10, -4 }, { 2085, 10, -3 }, { 7709, 10, -4 }, { 9729, 10, -4 }, { 21742, 10, -4 }, { -16712, 10, -4 }, { -577, 10, -4 }, { 32375, 10, -4 }, { 15367, 10, -4 }, { -907, 10, -4 }, { 33219, 10, -4 }, { -22051, 10, -4 }, { 25431, 10, -4 }, { -27733, 10, -4 }, { -10931, 10, -4 }, { -29523, 10, -4 }, { -42859, 10, -4 }, { 66, 10, -4 }, { 13465, 10, -4 }, { 838, 10, -4 }, { 18179, 10, -4 }, { 30746, 10, -4 }, { 19584, 10, -4 }, { 7128, 10, -4 }, { 11882, 10, -4 }, { 2378, 10, -3 }, { -19438, 10, -4 }, { -22004, 10, -4 }, { -10516, 10, -4 }, { 1751, 10, -4 }, { 4219, 10, -3 }, { 3084, 10, -3 }, { 13801, 10, -4 }, { -3641, 10, -4 }, { 8953, 10, -4 }, { 40466, 10, -4 }, { -21263, 10, -4 }, { 26659, 10, -4 }, { -31443, 10, -4 }, { -21281, 10, -4 }, { -29208, 10, -4 }, { -44148, 10, -4 }, { -51221, 10, -4 }, { -4348, 10, -3 }, { -18455, 10, -4 } }, z { { -554, 10, -4 }, { 7584, 10, -4 }, { -9712, 10, -4 }, { 11167, 10, -4 }, { -3494, 10, -4 }, { 2324, 10, -4 }, { 4741, 10, -4 }, { 4468, 10, -4 }, { -5593, 10, -4 }, { 9018, 10, -4 }, { -1242, 10, -4 }, { -697, 10, -4 }, { 2949, 10, -4 }, { 638, 10, -3 }, { -9169, 10, -4 }, { 11836, 10, -4 }, { -7371, 10, -4 }, { 2612, 10, -4 }, { 505, 10, -4 }, { -11758, 10, -4 }, { -13994, 10, -4 }, { 20832, 10, -4 }, { -13859, 10, -4 }, { -3819, 10, -4 }, { 12714, 10, -4 }, { 2552, 10, -4 }, { 4645, 10, -4 }, { 14874, 10, -4 }, { -543, 10, -3 }, { -16109, 10, -4 }, { -957, 10, -4 }, { 15813, 10, -4 }, { -1038, 10, -4 }, { -11794, 10, -4 }, { -1058, 10, -4 }, { 9889, 10, -4 }, { 9648, 10, -4 }, { 16829, 10, -4 }, { 6056, 10, -4 }, { -17267, 10, -4 }, { 22053, 10, -4 }, { -14003, 10, -4 }, { 5642, 10, -4 }, { -15457, 10, -4 }, { -17816, 10, -4 }, { -2461, 10, -3 }, { -10915, 10, -4 }, { -8381, 10, -4 }, { 3571, 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 "013E0B4000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 304858, 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 { 25431, 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 { "10622 236 17696185186377275879", "11069576 57 17329137491703340373", "11135609 99 18408886223020680940", "11524674 6 17846214432438662013", "12174731 88 18338234967993411959", "14178184 131 18343014476742156798", "20621476 51 17912363436015711919", "21054139 6 17604152528569122456", "21585480 29 17984689276414826208", "22864921 47 17896019002748604978", "229767 44 18272374212604543063", "397830 11 18271512187974351992", "437795 96 18272377412650805518", "445580 160 18410015390954303102", "56633871 153 18268998755558199547", "6138700 20 18335138713959725115", "8863177 126 18412823608182095864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 1885, 10, -2 }, { 502, 10, -2 }, { 114, 10, -2 }, { 4475, 10, -2 }, { 156, 10, -2 }, { 1, 10, -1 }, { 1408, 10, -2 }, { -315, 10, -2 }, { -678, 10, -2 }, { 215, 10, -2 }, { -94, 10, -2 }, { 66, 10, -2 }, { -19, 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 { 796486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2518, 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 { 3, 121, 31, 99, 204, 156, 151, 4, 51, 136, 153, 234, 289, 159, 107, 89, 227, 203, 344, 184, 82, 37, 269, 224, 54, 357, 265, 49, 188, 8, 211, 383, 53, 158, 141, 33, 363, 175, 262, 297, 299, 114, 377, 132, 160, 71, 231, 243, 143, 279, 232, 134, 41, 39, 172, 109, 253, 113, 222, 290, 313, 12, 213, 48, 316, 201, 230, 374, 104, 372, 116, 308, 152, 207, 178, 22, 368, 146, 249, 238, 110, 44, 373, 118, 19, 354, 62, 149, 21, 322, 140, 254, 233, 261, 157, 214, 296, 16, 194, 2, 282, 86, 183, 285, 24, 100, 32, 286, 124, 306, 303, 349, 161, 57, 187, 137, 353, 257, 336, 212, 5, 342, 72, 248, 260, 96, 317, 274, 164, 126, 90, 36, 50, 219, 347, 133, 14, 46, 205, 272, 17, 367, 256, 66, 179, 369, 30, 355, 196, 106, 371, 305, 192, 310, 174, 28, 350, 87, 6, 215, 93, 165, 304, 74, 193, 63, 138, 339, 210, 242, 117, 229, 115, 170, 293, 84, 331, 356, 209, 328, 35, 23, 52, 240, 381, 241, 155, 385, 64, 85, 298, 266, 10, 26, 173, 376, 79, 281, 330, 324, 34, 375, 190, 144, 225, 361, 103, 366, 1, 47, 27, 150, 111, 294, 378, 237, 145, 67, 55, 226, 81, 199, 283, 216, 59, 245, 309, 362, 11, 119, 77, 263, 191, 380, 92, 166, 95, 311, 80, 335, 154, 18, 351, 288, 128, 97, 389, 329, 295, 123, 220, 236, 223, 320, 358, 246, 108, 147, 278, 75, 280, 365, 38, 171, 122, 25, 341, 125, 228, 127, 197, 247, 15, 270, 105, 379, 386, 181, 206, 20, 7, 148, 56, 390, 340, 352, 176, 65, 345, 364, 198, 13, 251, 73, 346, 382, 163, 334, 142, 287, 202, 217, 169, 94, 91, 337, 273, 168, 167, 292, 98, 250, 267, 239, 321, 338, 162, 208, 348, 252, 177, 277, 244, 43, 61, 333, 314, 343, 83, 301, 139, 68, 195, 42, 58, 359, 264, 69, 326, 302, 131, 102, 268, 120, 182, 255, 218, 185, 258, 101, 60, 284, 186, 189, 387, 200, 29, 291, 370, 315, 300, 70, 88, 323, 327, 312, 180, 129, 388, 112, 392, 318, 259, 325, 271, 332, 391, 319, 235, 276, 130, 9, 384, 360, 40, 45, 76, 221, 275, 135, 78, 307 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.22", "10 0.23", "12 0.14", "13 -0.15", "14 0.06", "15 -0.29", "16 -0.29", "17 -0.15", "18 -0.29", "19 0.66", "2 -0.65", "20 0.14", "22 0.1", "3 -0.57", "37 0.15", "4 -0.01", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "49 0.5", "7 0.04" } }, { 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 { 124, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 19 anion" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }