PC-Compounds ::= { { id { id cid 67692073 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 25, 25, 26 }, aid2 { 10, 12, 22, 26, 24, 8, 12, 28, 9, 10, 31, 24, 42, 43, 10, 14, 27, 12, 13, 13, 15, 29, 30, 32, 18, 33, 16, 17, 19, 34, 20, 35, 22, 36, 21, 24, 21, 37, 38, 23, 25, 39, 26, 40, 41 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 14, below 27, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 12, right 13, rtop 11, rbottom 32, parity any, type planar }, planar { left 14, ltop 8, lbottom 33, right 18, rtop 22, rbottom 36, parity any, 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 }, conformers { { x { { -16466, 10, -4 }, { -907, 10, -4 }, { -5875, 10, -3 }, { 40229, 10, -4 }, { -17377, 10, -4 }, { -81, 10, -4 }, { 61352, 10, -4 }, { -23197, 10, -4 }, { 4385, 10, -4 }, { -13113, 10, -4 }, { 26991, 10, -4 }, { -4685, 10, -4 }, { 16974, 10, -4 }, { -34987, 10, -4 }, { 38984, 10, -4 }, { 38971, 10, -4 }, { 50087, 10, -4 }, { -47498, 10, -4 }, { 5006, 10, -3 }, { 61175, 10, -4 }, { 61163, 10, -4 }, { -59421, 10, -4 }, { -7237, 10, -3 }, { 50045, 10, -4 }, { -80156, 10, -4 }, { -71409, 10, -4 }, { -2595, 10, -3 }, { -23704, 10, -4 }, { 30391, 10, -4 }, { 23049, 10, -4 }, { 6553, 10, -4 }, { 20383, 10, -4 }, { -33163, 10, -4 }, { 3025, 10, -3 }, { 50223, 10, -4 }, { -49246, 10, -4 }, { 69812, 10, -4 }, { 70099, 10, -4 }, { -75852, 10, -4 }, { -90809, 10, -4 }, { -72553, 10, -4 }, { 69723, 10, -4 }, { 61562, 10, -4 } }, y { { 7224, 10, -4 }, { -27416, 10, -4 }, { 15279, 10, -4 }, { 32678, 10, -4 }, { -14726, 10, -4 }, { -5936, 10, -4 }, { 31751, 10, -4 }, { -9579, 10, -4 }, { -15368, 10, -4 }, { -1451, 10, -4 }, { -15939, 10, -4 }, { -20052, 10, -4 }, { -19929, 10, -4 }, { -1183, 10, -4 }, { -8965, 10, -4 }, { 4906, 10, -4 }, { -16393, 10, -4 }, { -4016, 10, -4 }, { 11351, 10, -4 }, { -9948, 10, -4 }, { 3924, 10, -4 }, { 404, 10, -3 }, { 167, 10, -3 }, { 25813, 10, -4 }, { 12125, 10, -4 }, { 20138, 10, -4 }, { -18251, 10, -4 }, { -17292, 10, -4 }, { -2514, 10, -3 }, { -9907, 10, -4 }, { -1507, 10, -4 }, { -27236, 10, -4 }, { 7685, 10, -4 }, { 10581, 10, -4 }, { -27207, 10, -4 }, { -12883, 10, -4 }, { -15742, 10, -4 }, { 8248, 10, -4 }, { -654, 10, -3 }, { 13632, 10, -4 }, { 29175, 10, -4 }, { 26939, 10, -4 }, { 41826, 10, -4 } }, z { { -18889, 10, -4 }, { 19007, 10, -4 }, { 74, 10, -2 }, { -666, 10, -4 }, { 9321, 10, -4 }, { -9837, 10, -4 }, { 821, 10, -3 }, { -2886, 10, -4 }, { -922, 10, -4 }, { -10816, 10, -4 }, { -11726, 10, -4 }, { 9934, 10, -4 }, { -1308, 10, -4 }, { 597, 10, -4 }, { -5808, 10, -4 }, { -4342, 10, -4 }, { -1789, 10, -4 }, { -3341, 10, -4 }, { 1143, 10, -4 }, { 3698, 10, -4 }, { 5162, 10, -4 }, { -211, 10, -4 }, { -4199, 10, -4 }, { 2677, 10, -4 }, { 1314, 10, -4 }, { 8279, 10, -4 }, { -9015, 10, -4 }, { 16849, 10, -4 }, { -16685, 10, -4 }, { -19947, 10, -4 }, { -16086, 10, -4 }, { 5996, 10, -4 }, { 664, 10, -3 }, { -7505, 10, -4 }, { -2856, 10, -4 }, { -9394, 10, -4 }, { 683, 10, -3 }, { 9497, 10, -4 }, { -10312, 10, -4 }, { 335, 10, -4 }, { 14085, 10, -4 }, { 1123, 10, -3 }, { 945, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0408E62900000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65144, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50754, 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 16226341360602103551", "10411042 1 17909271274691557438", "10673678 19 17846500365528238998", "11135609 127 18060411430622380320", "11456790 92 18334292029323103160", "11524674 6 15430046452807021385", "11646440 116 17749112162453685589", "12035758 1 17385444336759962077", "125118 31 18341616988535468105", "12925494 130 18267301117704328960", "13167372 99 18272090461347347552", "13533116 47 17604707759912847290", "13685833 64 8934997070787585711", "14216079 64 9439405718448430001", "14429380 56 18340476812336454941", "14565420 104 18333447638294143578", "14598715 104 17603856755794165213", "14849402 71 18343022229311119921", "15048467 5 18131068200002853535", "15183329 4 16415765232330251193", "15198563 99 13542475224309717419", "15419008 145 18264480686133476176", "155225 6 18192717975918491556", "15840311 113 18412549778273396661", "16120349 18 18412259524488975797", "16994733 274 18131061649887258795", "19427546 62 18343022198771764238", "20157964 124 18273498953291968398", "20715895 44 18413390947391250290", "20771845 171 16773803541615652879", "21033648 29 17967816102366327210", "21150785 3 15985097501593320399", "21285901 2 11743844642496828690", "21298829 104 18271804687573207952", "21307412 95 11743841408376282477", "21641784 216 15410625752575853771", "21792934 111 17676202425946404917", "22122407 14 18202012035410392713", "22224240 67 17967533459190400955", "23559900 14 17968387805616631078", "23576562 1 14835532836299037769", "24771293 8 18261111906801247677", "2838139 119 18411412887096532213", "33382 64 7925914772659022270", "33532 11 8142082057536563305", "3472631 163 18272373083017205014", "34797466 226 17989213607954933807", "3711267 37 17845386453777895529", "397830 11 18263093252724828531", "4073 2 18335423512477011483", "4340502 62 17894633621543734715", "44555599 121 18202007594794049065", "465052 167 12035447238133197442", "5104073 3 18114459063068522746", "5385378 56 17749669580368579466", "54039377 194 10665489822543906920", "5718773 13 9367084241662631492", "5758199 1 18187651267528664043", "58902169 19 17846490435526752604", "59682541 35 18040440993049008073", "6328613 192 18201719536133399297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49665, 10, -2 }, { 2151, 10, -2 }, { 296, 10, -2 }, { 113, 10, -2 }, { 2484, 10, -2 }, { 188, 10, -2 }, { 0, 10, 0 }, { 1531, 10, -2 }, { -285, 10, -2 }, { -438, 10, -2 }, { -92, 10, -2 }, { 21, 10, -2 }, { -36, 10, -2 }, { 28, 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 { 1073073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 343, 444, 166, 153, 363, 423, 441, 389, 428, 413, 260, 41, 453, 112, 321, 344, 105, 400, 329, 188, 425, 339, 165, 49, 248, 371, 288, 200, 128, 18, 439, 409, 20, 149, 80, 225, 265, 420, 451, 401, 276, 337, 434, 435, 85, 372, 17, 213, 131, 208, 125, 367, 430, 310, 197, 449, 274, 433, 180, 376, 382, 427, 446, 373, 222, 375, 189, 442, 162, 359, 292, 177, 94, 281, 254, 201, 307, 322, 5, 415, 419, 262, 378, 278, 102, 418, 104, 19, 323, 212, 295, 380, 196, 297, 424, 221, 394, 194, 447, 374, 83, 249, 317, 429, 301, 157, 395, 411, 179, 256, 239, 61, 342, 84, 127, 277, 136, 366, 396, 454, 156, 368, 440, 319, 135, 25, 11, 34, 46, 392, 251, 432, 414, 164, 151, 445, 167, 333, 146, 422, 198, 407, 300, 40, 455, 78, 192, 32, 224, 452, 140, 351, 132, 299, 340, 306, 169, 417, 47, 30, 406, 138, 311, 293, 267, 227, 199, 207, 437, 393, 450, 163, 325, 79, 195, 193, 383, 364, 122, 338, 116, 246, 106, 403, 258, 137, 159, 228, 332, 220, 205, 421, 223, 331, 283, 275, 219, 448, 114, 360, 187, 273, 286, 95, 436, 245, 255, 238, 60, 271, 141, 1, 347, 39, 369, 22, 426, 270, 31, 236, 377, 113, 183, 412, 184, 356, 129, 257, 250, 410, 15, 243, 443, 130, 139, 348, 99, 202, 42, 272, 362, 408, 361, 204, 280, 309, 346, 13, 155, 391, 191, 416, 226, 235, 71, 234, 296, 109, 55, 405, 289, 117, 233, 240, 247, 16, 355, 48, 4, 438, 298, 161, 36, 302, 312, 328, 379, 98, 168, 24, 358, 123, 287, 52, 353, 397, 385, 56, 12, 349, 178, 28, 269, 259, 142, 253, 170, 214, 190, 176, 90, 26, 402, 384, 29, 57, 242, 241, 334, 145, 345, 316, 398, 133, 171, 279, 63, 352, 326, 388, 370, 119, 350, 182, 390, 431, 335, 206, 172, 35, 101, 44, 43, 217, 110, 37, 103, 91, 264, 66, 100, 324, 294, 87, 59, 354, 381, 305, 230, 284, 86, 73, 38, 336, 150, 218, 341, 266, 27, 54, 357, 23, 21, 81, 308, 72, 291, 263, 147, 121, 210, 77, 237, 314, 404, 6, 209, 285, 96, 232, 173, 229, 315, 97, 10, 215, 365, 186, 320, 67, 244, 69, 70, 33, 158, 268, 211, 386, 261, 203, 181, 88, 89, 51, 108, 107, 154, 303, 148, 3, 134, 118, 174, 216, 50, 8, 58, 313, 115, 304, 175, 68, 144, 185, 82, 126, 62, 152, 93, 143, 45, 74, 92, 120, 231, 64, 111, 387, 124, 2, 318, 65, 327, 160, 252, 290, 330, 7, 399, 76, 14, 282, 75, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.57", "11 0.28", "12 0.62", "13 -0.29", "14 -0.29", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.11", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 0.54", "25 -0.15", "26 -0.01", "28 0.37", "3 -0.28", "31 0.37", "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 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "5 -0.73", "6 -0.54", "7 -0.8", "8 0.5", "9 0.12" } }, { 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 { 56, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "5 3 22 23 25 26 rings", "6 15 16 17 19 20 21 rings", "6 5 6 8 9 10 12 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 32 } } }