PC-Compounds ::= { { id { id cid 161679 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 13, 13, 20, 42, 20, 6, 7, 21, 22, 8, 23, 24, 10, 11, 25, 9, 26, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 20, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42 }, conformers { { x { { 5297, 10, -4 }, { 17702, 10, -4 }, { 33822, 10, -4 }, { 2553, 10, -3 }, { -57157, 10, -4 }, { -43543, 10, -4 }, { -69468, 10, -4 }, { -31745, 10, -4 }, { -18465, 10, -4 }, { -69568, 10, -4 }, { -699, 10, -2 }, { -6689, 10, -4 }, { 16825, 10, -4 }, { 28572, 10, -4 }, { 3515, 10, -3 }, { 32561, 10, -4 }, { 46154, 10, -4 }, { 43564, 10, -4 }, { 5036, 10, -3 }, { 30996, 10, -4 }, { -57291, 10, -4 }, { -58156, 10, -4 }, { -43255, 10, -4 }, { -42152, 10, -4 }, { -78439, 10, -4 }, { -32947, 10, -4 }, { -31717, 10, -4 }, { -17073, 10, -4 }, { -1852, 10, -3 }, { -68427, 10, -4 }, { -61677, 10, -4 }, { -79117, 10, -4 }, { -79202, 10, -4 }, { -69492, 10, -4 }, { -61582, 10, -4 }, { -6202, 10, -4 }, { -7811, 10, -4 }, { 27316, 10, -4 }, { 51748, 10, -4 }, { 46844, 10, -4 }, { 58945, 10, -4 }, { 31002, 10, -4 } }, y { { -3893, 10, -4 }, { -2481, 10, -4 }, { 26367, 10, -4 }, { 22483, 10, -4 }, { 1377, 10, -4 }, { -637, 10, -4 }, { 199, 10, -4 }, { 4, 10, -4 }, { -2016, 10, -4 }, { -13543, 10, -4 }, { 11182, 10, -4 }, { -1824, 10, -4 }, { -3994, 10, -4 }, { -6218, 10, -4 }, { 4508, 10, -4 }, { -19262, 10, -4 }, { 2105, 10, -4 }, { -21663, 10, -4 }, { -1098, 10, -3 }, { 18286, 10, -4 }, { 1123, 10, -3 }, { -5981, 10, -4 }, { -10379, 10, -4 }, { 6981, 10, -4 }, { 1088, 10, -4 }, { -7708, 10, -4 }, { 9709, 10, -4 }, { 5767, 10, -4 }, { -11547, 10, -4 }, { -21574, 10, -4 }, { -14555, 10, -4 }, { -15122, 10, -4 }, { 10576, 10, -4 }, { 21087, 10, -4 }, { 10388, 10, -4 }, { 7853, 10, -4 }, { -9785, 10, -4 }, { -27628, 10, -4 }, { 10209, 10, -4 }, { -3185, 10, -3 }, { -12854, 10, -4 }, { 35621, 10, -4 } }, z { { 3901, 10, -4 }, { 23241, 10, -4 }, { -11621, 10, -4 }, { 9183, 10, -4 }, { 5921, 10, -4 }, { -834, 10, -4 }, { -3262, 10, -4 }, { 8882, 10, -4 }, { 1602, 10, -4 }, { -10021, 10, -4 }, { -13889, 10, -4 }, { 11245, 10, -4 }, { 11155, 10, -4 }, { 2352, 10, -4 }, { -3337, 10, -4 }, { 136, 10, -4 }, { -11566, 10, -4 }, { -8094, 10, -4 }, { -13945, 10, -4 }, { -105, 10, -3 }, { 10756, 10, -4 }, { 1401, 10, -3 }, { -5832, 10, -4 }, { -8591, 10, -4 }, { 2991, 10, -4 }, { 16587, 10, -4 }, { 13989, 10, -4 }, { -6005, 10, -4 }, { -3835, 10, -4 }, { -2665, 10, -4 }, { -17538, 10, -4 }, { -15159, 10, -4 }, { -19642, 10, -4 }, { -924, 10, -3 }, { -20959, 10, -4 }, { 16377, 10, -4 }, { 187, 10, -2 }, { 466, 10, -3 }, { -16167, 10, -4 }, { -994, 10, -3 }, { -20327, 10, -4 }, { -9999, 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 "0002778F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464856, 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 { 35583, 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 { "10378564 45 18409446960163896957", "10670039 82 16443627883026879606", "10693767 8 18127984009990249382", "12730499 353 17894923926851568922", "13167372 99 11963381938976915503", "13533116 47 18272654562568405401", "13668630 136 17561370560585173751", "13836976 161 18131075926501384718", "13862211 1 15697991934653533519", "14170010 4 18413108368940312384", "14211702 104 13110667407557789733", "14528608 73 18040995151014509179", "15183329 4 18343022156200943909", "15348495 7 11455877080169058919", "15475509 35 13541918845851248996", "16988056 13 18261680362945739468", "17844677 252 18409170979004213273", "17859628 70 8862679992269812056", "19377110 9 11458431245632617337", "20281389 69 12685089277301055207", "20369508 70 16558746806606138482", "20397935 70 10447931676282952089", "21150785 3 17095242549683080947", "220451 1 17894347762285935107", "22061861 79 18343861100715961247", "221357 26 18335141959937396116", "22224240 67 10519692351337813182", "22289505 5 18187368718503998940", "22956985 138 16054095046837869127", "23081809 10 17131834279332633273", "23424782 7 18041569152219886139", "23522609 53 17273162248303136249", "23559900 14 18341894116968060107", "2767999 5 15213016060113454567", "29717793 49 18202849833569677845", "300161 21 14129060322768069443", "3004659 81 18131351894897465807", "3060560 45 18409739452364945494", "312425 54 10952057775599600823", "34797466 226 18261395576948993687", "3663271 9 8286198358351626277", "46194498 28 18408046199714499068", "465052 167 16271929311248624359", "5374978 207 10665224852239816739", "53794403 172 17024324113335369621", "59682541 52 18410013200141453391", "6327066 14 17902800992158967348", "960060 61 18060420235378904361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1838, 10, -2 }, { 195, 10, -2 }, { 146, 10, -2 }, { 3752, 10, -2 }, { 63, 10, -2 }, { -25, 10, -2 }, { -228, 10, -2 }, { 89, 10, -1 }, { -303, 10, -2 }, { 57, 10, -2 }, { -34, 10, -2 }, { 1, 10, -1 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 784646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 227, 10, 0 } } } } }, 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 { 2, 366, 127, 357, 427, 275, 312, 411, 408, 62, 167, 380, 134, 90, 346, 413, 409, 18, 258, 315, 255, 71, 119, 44, 385, 47, 118, 75, 192, 302, 257, 54, 298, 334, 229, 30, 373, 183, 335, 147, 155, 260, 24, 34, 126, 191, 10, 245, 393, 106, 268, 233, 293, 256, 309, 117, 164, 355, 40, 403, 397, 6, 328, 145, 379, 146, 163, 243, 1, 358, 417, 310, 27, 412, 100, 344, 196, 237, 203, 228, 365, 407, 363, 174, 359, 307, 219, 82, 151, 222, 252, 234, 87, 181, 287, 239, 356, 84, 306, 399, 259, 45, 36, 428, 205, 19, 215, 327, 338, 374, 154, 311, 20, 371, 31, 172, 305, 200, 369, 418, 66, 33, 178, 221, 85, 198, 324, 23, 103, 295, 278, 105, 352, 12, 415, 26, 386, 4, 316, 142, 197, 8, 81, 382, 104, 29, 317, 247, 22, 421, 285, 120, 267, 410, 329, 175, 55, 240, 290, 107, 25, 217, 401, 343, 52, 273, 325, 91, 264, 280, 333, 424, 249, 74, 161, 342, 326, 11, 5, 279, 223, 132, 112, 153, 179, 32, 238, 422, 281, 46, 376, 416, 291, 250, 202, 224, 21, 349, 59, 206, 301, 152, 61, 375, 377, 372, 405, 57, 289, 241, 184, 159, 156, 308, 9, 99, 414, 42, 162, 400, 378, 89, 213, 398, 265, 194, 381, 321, 282, 232, 212, 235, 166, 137, 204, 271, 211, 43, 319, 173, 128, 201, 236, 131, 207, 121, 390, 7, 110, 394, 94, 139, 361, 360, 423, 176, 419, 114, 195, 318, 340, 49, 150, 169, 242, 248, 270, 322, 177, 406, 69, 189, 140, 41, 214, 362, 111, 116, 220, 294, 39, 331, 231, 124, 113, 186, 404, 171, 300, 277, 3, 345, 109, 383, 420, 28, 138, 320, 143, 141, 79, 339, 209, 251, 337, 395, 168, 296, 135, 86, 190, 266, 253, 216, 148, 123, 425, 193, 15, 88, 286, 64, 13, 341, 102, 17, 165, 65, 80, 254, 227, 384, 53, 14, 350, 67, 108, 158, 182, 92, 244, 98, 274, 96, 73, 122, 144, 283, 95, 230, 226, 180, 125, 299, 77, 208, 364, 370, 157, 63, 133, 101, 72, 402, 263, 56, 391, 368, 396, 388, 187, 129, 246, 38, 297, 261, 149, 76, 170, 269, 16, 130, 210, 199, 276, 188, 353, 136, 160, 48, 93, 323, 426, 58, 70, 303, 330, 272, 354, 78, 68, 83, 313, 332, 50, 97, 37, 51, 314, 60, 115, 35, 218, 392, 347, 262, 185, 367, 225, 336, 387, 389, 288, 351, 348, 304, 284, 292 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "12 0.28", "13 0.63", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "3 7 10 11 hydrophobe", "5 5 6 7 8 9 hydrophobe", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }