PC-Compounds ::= { { id { id cid 55880500 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 23, 16, 15, 25, 28, 24, 11, 13, 15, 21, 23, 23, 24, 43, 10, 11, 29, 30, 12, 31, 32, 33, 34, 13, 14, 16, 17, 35, 19, 18, 18, 20, 36, 21, 37, 38, 39, 40, 41, 22, 42, 25, 26, 27, 44, 28, 45, 46 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 43, 44, 45, 46 }, conformers { { x { { -23033, 10, -4 }, { 2256, 10, -3 }, { 8577, 10, -4 }, { -65899, 10, -4 }, { -41659, 10, -4 }, { 27671, 10, -4 }, { -18273, 10, -4 }, { -40159, 10, -4 }, { 44314, 10, -4 }, { 55854, 10, -4 }, { 32509, 10, -4 }, { 51376, 10, -4 }, { 37835, 10, -4 }, { 613, 10, -2 }, { 13902, 10, -4 }, { 3483, 10, -3 }, { 58005, 10, -4 }, { 44778, 10, -4 }, { 4986, 10, -4 }, { 68611, 10, -4 }, { -6868, 10, -4 }, { -754, 10, -3 }, { -27444, 10, -4 }, { -46584, 10, -4 }, { -60489, 10, -4 }, { -69489, 10, -4 }, { -81179, 10, -4 }, { -78489, 10, -4 }, { 47383, 10, -4 }, { 41404, 10, -4 }, { 60072, 10, -4 }, { 63733, 10, -4 }, { 24443, 10, -4 }, { 35116, 10, -4 }, { 71689, 10, -4 }, { 42028, 10, -4 }, { 1704, 10, -4 }, { 10471, 10, -4 }, { 72868, 10, -4 }, { 64601, 10, -4 }, { 76656, 10, -4 }, { 61, 10, -4 }, { -45559, 10, -4 }, { -6788, 10, -3 }, { -9041, 10, -3 }, { -84171, 10, -4 } }, y { { -1063, 10, -4 }, { -17331, 10, -4 }, { -2156, 10, -4 }, { -9145, 10, -4 }, { 7925, 10, -4 }, { 10569, 10, -4 }, { 9557, 10, -4 }, { 28, 10, -4 }, { 2671, 10, -3 }, { 17883, 10, -4 }, { 24496, 10, -4 }, { 3642, 10, -4 }, { 242, 10, -4 }, { -6336, 10, -4 }, { 7658, 10, -4 }, { -13301, 10, -4 }, { -19672, 10, -4 }, { -23137, 10, -4 }, { 17738, 10, -4 }, { -30141, 10, -4 }, { 10941, 10, -4 }, { 5806, 10, -4 }, { 3373, 10, -4 }, { 2339, 10, -4 }, { -2766, 10, -4 }, { -2289, 10, -4 }, { -8791, 10, -4 }, { -1278, 10, -3 }, { 37225, 10, -4 }, { 24314, 10, -4 }, { 21568, 10, -4 }, { 18369, 10, -4 }, { 31263, 10, -4 }, { 26839, 10, -4 }, { -3551, 10, -4 }, { -33466, 10, -4 }, { 25121, 10, -4 }, { 23006, 10, -4 }, { -31279, 10, -4 }, { -39812, 10, -4 }, { -27536, 10, -4 }, { 5736, 10, -4 }, { -4791, 10, -4 }, { 2177, 10, -4 }, { -10373, 10, -4 }, { -18023, 10, -4 } }, z { { 26846, 10, -4 }, { 4017, 10, -4 }, { -6776, 10, -4 }, { 4076, 10, -4 }, { -15135, 10, -4 }, { -154, 10, -3 }, { 3763, 10, -4 }, { 7026, 10, -4 }, { -10475, 10, -4 }, { -616, 10, -3 }, { -1188, 10, -4 }, { -4147, 10, -4 }, { -1862, 10, -4 }, { -4198, 10, -4 }, { -1548, 10, -4 }, { 445, 10, -4 }, { -2099, 10, -4 }, { 256, 10, -4 }, { 5364, 10, -4 }, { -2198, 10, -4 }, { 11432, 10, -4 }, { 24213, 10, -4 }, { 10866, 10, -4 }, { -5392, 10, -4 }, { -6635, 10, -4 }, { -17028, 10, -4 }, { -12405, 10, -4 }, { 483, 10, -4 }, { -10307, 10, -4 }, { -20783, 10, -4 }, { 3272, 10, -4 }, { -1377, 10, -3 }, { -4187, 10, -4 }, { 9206, 10, -4 }, { -5867, 10, -4 }, { 2238, 10, -4 }, { -2036, 10, -4 }, { 13247, 10, -4 }, { 7821, 10, -4 }, { -5419, 10, -4 }, { -9161, 10, -4 }, { 31897, 10, -4 }, { 14174, 10, -4 }, { -26737, 10, -4 }, { -1779, 10, -3 }, { 8027, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354AB3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 600674, 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 { 40621, 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 { "10066227 49 18409448068482094495", "10299344 5 18202285823350028767", "10670039 82 15647329685355523653", "10835480 77 17895762914538005772", "11135609 99 18273212010811568102", "11475781 23 16950561120621918321", "12166972 35 18130785659288775705", "12236239 1 17989211425425803360", "12838863 1 18263074432590114010", "13533116 47 18343020008195348976", "13668630 136 18411981334492443935", "150020 25 17894346692707371583", "15003188 100 17968097542540103428", "15064986 266 18261687999634227569", "15082195 135 17749683986084425428", "15119646 104 18272095980659722513", "15183329 4 17458340810719540457", "15188451 53 17632293441448544578", "15301273 46 13614249174548981801", "15320294 125 17489860527680020221", "15483637 11 18049162468787893714", "17134984 74 18186517713283562963", "20028762 73 18129946672510420766", "20157964 124 18334859458859121012", "20554085 129 15791724217999017521", "21344244 181 18187083975257948475", "21521239 73 18334010596969043243", "21792934 111 13326863232212872659", "2215653 11 17821733823199711448", "22393880 68 17458633332373456850", "22956985 138 16914277065597399246", "23081809 10 18202012022842131601", "23522609 53 17844277157650317977", "23559900 14 17676783028131282552", "23576562 1 14057586612333577671", "3004659 81 18409162203747607371", "335352 9 18408329891801624030", "3383291 50 15194997315434498591", "3633792 109 18335702719562803129", "397830 11 10879702226542623053", "4015057 19 18335430074944310728", "406291 66 18059011675285695262", "4098825 35 18336263454025522421", "439807 62 18272088301732931287", "44880568 143 17676204637380134045", "46194498 28 17894908567943237941", "5219985 9 17346598591225248137", "5718773 13 18341892935873418542", "57527295 17 17605835807556097024", "59682541 52 18335136509824201541", "59755656 215 17095519591593763083", "96874 4 17988917856058928055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54025, 10, -2 }, { 2236, 10, -2 }, { 248, 10, -2 }, { 163, 10, -2 }, { 2967, 10, -2 }, { 37, 10, -2 }, { 102, 10, -2 }, { 1235, 10, -2 }, { -994, 10, -2 }, { -621, 10, -2 }, { -36, 10, -2 }, { 25, 10, -1 }, { -31, 10, -2 }, { -108, 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 { 1165946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2994, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 348, 394, 136, 191, 232, 237, 194, 187, 291, 234, 287, 417, 157, 112, 283, 378, 297, 397, 86, 226, 222, 266, 124, 299, 144, 366, 420, 391, 18, 206, 130, 284, 386, 257, 60, 116, 186, 360, 377, 326, 425, 255, 418, 235, 2, 82, 350, 298, 335, 105, 281, 15, 359, 173, 340, 387, 208, 10, 354, 169, 114, 289, 406, 357, 392, 329, 49, 200, 411, 315, 31, 70, 252, 334, 264, 412, 45, 280, 413, 131, 137, 409, 384, 376, 318, 56, 265, 149, 323, 319, 333, 369, 277, 272, 344, 309, 97, 87, 29, 7, 364, 362, 225, 126, 324, 177, 269, 151, 422, 69, 223, 236, 147, 407, 102, 181, 282, 25, 398, 278, 127, 385, 140, 262, 290, 188, 162, 263, 88, 122, 239, 176, 190, 21, 300, 403, 312, 109, 6, 180, 128, 339, 258, 213, 43, 345, 383, 356, 338, 47, 167, 415, 322, 368, 271, 414, 217, 431, 28, 343, 396, 240, 276, 228, 388, 53, 201, 355, 166, 248, 286, 68, 16, 320, 170, 259, 274, 307, 430, 74, 404, 380, 153, 381, 301, 198, 38, 135, 224, 156, 211, 361, 34, 204, 221, 321, 267, 12, 202, 336, 358, 306, 95, 238, 103, 352, 161, 292, 402, 390, 84, 182, 220, 305, 243, 196, 317, 268, 218, 143, 331, 399, 347, 44, 250, 158, 132, 193, 245, 133, 389, 373, 72, 423, 349, 393, 152, 246, 197, 231, 273, 155, 111, 80, 227, 13, 251, 96, 311, 71, 159, 189, 302, 328, 98, 279, 370, 61, 174, 375, 81, 183, 48, 260, 100, 256, 89, 154, 372, 374, 83, 165, 295, 401, 419, 195, 249, 125, 168, 120, 26, 294, 77, 163, 207, 405, 129, 428, 253, 395, 138, 146, 310, 219, 172, 346, 325, 50, 426, 229, 37, 365, 17, 91, 214, 296, 40, 107, 79, 8, 101, 32, 371, 215, 330, 108, 288, 244, 313, 75, 22, 185, 230, 113, 303, 410, 3, 363, 210, 90, 65, 78, 275, 400, 76, 342, 92, 304, 179, 67, 327, 39, 115, 139, 121, 123, 247, 57, 118, 117, 42, 9, 52, 382, 308, 367, 33, 351, 332, 30, 24, 46, 23, 66, 241, 261, 184, 285, 11, 54, 353, 85, 58, 110, 19, 209, 73, 216, 27, 35, 316, 14, 175, 141, 145, 41, 93, 379, 62, 64, 203, 164, 421, 4, 59, 254, 63, 150, 20, 429, 134, 314, 160, 142, 106, 148, 337, 199, 205, 104, 341, 408, 5, 192, 51, 233, 424, 416, 212, 36, 119, 427, 242, 171, 178, 94, 270, 99, 55, 293 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 0.12", "14 -0.15", "15 0.57", "16 0.19", "17 -0.14", "18 -0.15", "19 0.24", "2 -0.19", "20 0.14", "21 0.05", "22 -0.11", "23 0.44", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "35 0.15", "36 0.15", "4 -0.28", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.48", "7 -0.57", "8 -0.49" } }, { 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 { 68, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 7 21 22 23 rings", "5 4 25 26 27 28 rings", "6 12 13 14 16 17 18 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 3 } } }