PC-Compounds ::= { { id { id cid 5945867 }, 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, 50, 51 }, element { cl, cl, s, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34 }, aid2 { 28, 29, 15, 19, 11, 21, 12, 34, 24, 16, 19, 24, 25, 43, 33, 13, 14, 17, 12, 18, 13, 35, 18, 36, 16, 22, 23, 20, 37, 38, 20, 33, 24, 39, 40, 26, 41, 27, 42, 28, 29, 27, 44, 45, 30, 31, 32, 46, 32, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 37, right 20, rtop 19, rbottom 33, 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, 50, 51 }, conformers { { x { { -69352, 10, -4 }, { -66315, 10, -4 }, { 64952, 10, -4 }, { -23834, 10, -4 }, { -6508, 10, -4 }, { -49536, 10, -4 }, { 58857, 10, -4 }, { -55047, 10, -4 }, { 31118, 10, -4 }, { 1703, 10, -3 }, { -10364, 10, -4 }, { -1667, 10, -4 }, { 12109, 10, -4 }, { 8493, 10, -4 }, { 77922, 10, -4 }, { 72687, 10, -4 }, { 31555, 10, -4 }, { -5285, 10, -4 }, { 53797, 10, -4 }, { 40039, 10, -4 }, { -32032, 10, -4 }, { 91736, 10, -4 }, { 81614, 10, -4 }, { -46534, 10, -4 }, { -69176, 10, -4 }, { 100351, 10, -4 }, { 95378, 10, -4 }, { -76675, 10, -4 }, { -75329, 10, -4 }, { -90601, 10, -4 }, { -89255, 10, -4 }, { -96891, 10, -4 }, { 34994, 10, -4 }, { -8231, 10, -4 }, { 18844, 10, -4 }, { 12337, 10, -4 }, { 35369, 10, -4 }, { -11418, 10, -4 }, { -30871, 10, -4 }, { -29914, 10, -4 }, { 9569, 10, -3 }, { 77837, 10, -4 }, { -50969, 10, -4 }, { 111079, 10, -4 }, { 102231, 10, -4 }, { -96701, 10, -4 }, { -94318, 10, -4 }, { -107735, 10, -4 }, { 1363, 10, -4 }, { -1218, 10, -3 }, { -15371, 10, -4 } }, y { { 24035, 10, -4 }, { -10047, 10, -4 }, { -11554, 10, -4 }, { -5815, 10, -4 }, { -22263, 10, -4 }, { -10205, 10, -4 }, { 11156, 10, -4 }, { 7494, 10, -4 }, { -18738, 10, -4 }, { 1, 10, -2 }, { -3925, 10, -4 }, { -12185, 10, -4 }, { -1016, 10, -3 }, { 8383, 10, -4 }, { -919, 10, -4 }, { 10779, 10, -4 }, { 2233, 10, -4 }, { 6359, 10, -4 }, { -1, 10, -4 }, { -3177, 10, -4 }, { 3048, 10, -4 }, { -2794, 10, -4 }, { 20946, 10, -4 }, { -773, 10, -4 }, { 6933, 10, -4 }, { 7423, 10, -4 }, { 19148, 10, -4 }, { 14194, 10, -4 }, { -883, 10, -4 }, { 13629, 10, -4 }, { -145, 10, -3 }, { 5806, 10, -4 }, { -11789, 10, -4 }, { -34988, 10, -4 }, { -16621, 10, -4 }, { 16433, 10, -4 }, { 8786, 10, -4 }, { 13169, 10, -4 }, { 13378, 10, -4 }, { 2093, 10, -4 }, { -11922, 10, -4 }, { 30145, 10, -4 }, { 15508, 10, -4 }, { 6174, 10, -4 }, { 26985, 10, -4 }, { 19222, 10, -4 }, { -7495, 10, -4 }, { 5366, 10, -4 }, { -38819, 10, -4 }, { -41933, 10, -4 }, { -34307, 10, -4 } }, z { { -16362, 10, -4 }, { 26201, 10, -4 }, { 9257, 10, -4 }, { -8384, 10, -4 }, { -22584, 10, -4 }, { -10064, 10, -4 }, { -1342, 10, -4 }, { 4411, 10, -4 }, { 22803, 10, -4 }, { -6055, 10, -4 }, { -7679, 10, -4 }, { -148, 10, -2 }, { -13983, 10, -4 }, { 1076, 10, -4 }, { 5262, 10, -4 }, { -325, 10, -4 }, { -5198, 10, -4 }, { 259, 10, -4 }, { 3371, 10, -4 }, { 395, 10, -3 }, { -788, 10, -4 }, { 695, 10, -3 }, { -4356, 10, -4 }, { -2809, 10, -4 }, { 4969, 10, -4 }, { 2878, 10, -4 }, { -2704, 10, -4 }, { -4179, 10, -4 }, { 14649, 10, -4 }, { -3637, 10, -4 }, { 15191, 10, -4 }, { 6048, 10, -4 }, { 14354, 10, -4 }, { -1638, 10, -3 }, { -19564, 10, -4 }, { 7287, 10, -4 }, { -13021, 10, -4 }, { 6057, 10, -4 }, { -4293, 10, -4 }, { 9934, 10, -4 }, { 113, 10, -2 }, { -8728, 10, -4 }, { 9177, 10, -4 }, { 4096, 10, -4 }, { -5813, 10, -4 }, { -10686, 10, -4 }, { 22675, 10, -4 }, { 647, 10, -3 }, { -12759, 10, -4 }, { -23844, 10, -4 }, { -811, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005ABA0B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1282605, 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 { 50835, 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 18411138026765102453", "10100884 174 16444769353182285763", "10165383 225 17561082501824297134", "10580692 12 17458344122703854089", "106641 1 18113057146692379969", "10669705 176 12247680465852950481", "12013929 94 18187087291262610955", "12089408 11 18271802449989484422", "12098696 120 18343304760521997212", "12522641 33 16128660738842268404", "12539745 222 14996274804238292437", "12664476 115 16343983589698634857", "12741549 16 15357694197715393740", "12758862 11 12175609694829056663", "13150687 139 14764344942287620101", "13974486 7 17390528621258973851", "14150022 121 16805314453587804653", "14251764 46 16989125353010844032", "15461852 350 15913320326054687797", "15510794 2 17821730516001151162", "15840311 113 18333735732728112932", "16992610 120 17775010111390692332", "1754911 235 14189573031365450873", "18354007 30 16662596672726416109", "19315958 150 18335704918913638946", "19841028 212 17023177163898934250", "20105231 36 16226043367740302986", "20505436 4 18410003352177692934", "21792934 111 13614233782146374818", "22149856 69 17821730559805301290", "232437 2 17313104142358468384", "23576562 1 14907315586030110969", "24771293 8 17489314066486361985", "249057 3 17846214492821814136", "3092352 35 18272650156011328022", "335352 9 17489584580057589188", "335507 130 13478850922609973211", "3633792 109 12175628382421346926", "3711267 37 18202010944943036176", "3986486 107 15267350617490772170", "3991529 128 18272378598182617096", "4874694 18 17313103047722238851", "54039377 194 10737286848888040443", "54131252 152 18271800216021454526", "5758199 1 17274824636663815879", "59682541 35 17095244730523823024", "6126387 218 17385725781899047209", "6691757 9 17561086934484215599", "67123 10 18040154015391386401", "9663363 56 13045941313734400623", "9953998 17 17458346355823051907", "9962374 69 14273747290975891171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67474, 10, -2 }, { 3752, 10, -2 }, { 213, 10, -2 }, { 174, 10, -2 }, { 233, 10, -2 }, { 42, 10, -2 }, { 12, 10, -2 }, { -1841, 10, -2 }, { -1386, 10, -2 }, { 19, 10, -2 }, { 82, 10, -2 }, { -245, 10, -2 }, { 134, 10, -2 }, { 62, 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 { 1443643, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 294, 80, 380, 78, 87, 137, 242, 321, 227, 343, 36, 405, 26, 266, 357, 352, 368, 245, 413, 302, 235, 310, 311, 345, 421, 131, 101, 276, 25, 334, 30, 326, 259, 199, 304, 6, 367, 378, 328, 301, 61, 360, 284, 433, 363, 204, 427, 154, 180, 406, 417, 388, 392, 48, 205, 300, 327, 136, 335, 173, 57, 402, 389, 315, 409, 32, 109, 253, 336, 362, 89, 322, 376, 339, 361, 51, 394, 76, 307, 251, 238, 130, 281, 314, 174, 254, 309, 191, 35, 221, 332, 371, 247, 123, 419, 279, 135, 133, 152, 390, 7, 393, 167, 432, 122, 114, 298, 162, 407, 168, 86, 140, 396, 67, 403, 415, 244, 105, 312, 375, 333, 291, 47, 411, 115, 126, 278, 271, 94, 33, 391, 431, 349, 416, 118, 262, 313, 100, 179, 342, 270, 148, 359, 181, 176, 256, 395, 169, 420, 397, 52, 354, 422, 325, 347, 163, 127, 207, 64, 425, 320, 364, 220, 410, 289, 283, 318, 128, 202, 216, 171, 185, 81, 337, 58, 377, 183, 9, 198, 98, 236, 248, 142, 149, 117, 383, 423, 348, 88, 296, 287, 305, 84, 250, 77, 243, 197, 374, 241, 63, 277, 269, 153, 430, 303, 170, 132, 233, 189, 10, 272, 50, 382, 186, 230, 165, 196, 386, 146, 200, 292, 355, 240, 286, 387, 120, 297, 398, 29, 20, 211, 356, 178, 134, 234, 213, 288, 353, 177, 267, 237, 369, 246, 8, 223, 261, 125, 257, 268, 18, 324, 93, 97, 16, 299, 381, 107, 293, 209, 40, 429, 384, 85, 351, 22, 232, 252, 188, 426, 65, 331, 319, 82, 408, 124, 341, 316, 201, 112, 53, 60, 222, 144, 275, 15, 106, 306, 99, 373, 265, 55, 157, 208, 370, 139, 280, 42, 108, 226, 329, 219, 340, 116, 46, 317, 385, 14, 365, 258, 229, 19, 66, 103, 290, 379, 68, 113, 91, 102, 182, 194, 90, 295, 184, 71, 164, 358, 308, 3, 193, 187, 255, 159, 156, 175, 31, 214, 56, 424, 27, 4, 400, 59, 111, 11, 72, 69, 79, 228, 161, 92, 225, 119, 218, 166, 350, 138, 41, 195, 83, 23, 141, 190, 34, 217, 192, 330, 44, 249, 264, 73, 62, 45, 372, 344, 1, 160, 70, 49, 151, 239, 273, 147, 263, 54, 28, 95, 206, 399, 17, 96, 38, 145, 231, 414, 412, 12, 158, 143, 338, 428, 21, 172, 75, 43, 24, 203, 39, 274, 150, 404, 121, 215, 104, 224, 5, 110, 129, 212, 13, 155, 323, 418, 285, 401, 260, 37, 346, 74, 282, 366, 210 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 0.03", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 0.04", "16 0.23", "17 -0.18", "18 -0.15", "19 0.33", "2 -0.18", "20 0.11", "21 0.34", "22 -0.15", "23 -0.15", "24 0.57", "25 0.12", "26 -0.15", "27 -0.15", "28 0.18", "29 0.18", "3 -0.08", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.49", "34 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.56" } }, { 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 { 8, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 3 7 15 16 19 rings", "6 10 11 12 13 14 18 rings", "6 15 16 22 23 26 27 rings", "6 25 28 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 2 } } }