PC-Compound ::= { id { id cid 4138582 }, 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, 52, 53, 54, 55, 56 }, element { o, o, o, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 12, 13, 17, 20, 9, 10, 11, 14, 17, 42, 16, 18, 20, 23, 28, 27, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 43, 44, 45, 46, 19, 47, 48, 21, 22, 23, 24, 49, 25, 50, 27, 26, 51, 26, 52, 53, 54, 29, 55, 56 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -79436, 10, -4 }, { -13146, 10, -4 }, { 39479, 10, -4 }, { -5718, 10, -3 }, { -21557, 10, -4 }, { 25354, 10, -4 }, { 111, 10, -2 }, { 14429, 10, -4 }, { -65262, 10, -4 }, { -57442, 10, -4 }, { -43452, 10, -4 }, { -79503, 10, -4 }, { -71867, 10, -4 }, { -35272, 10, -4 }, { 1593, 10, -4 }, { 12906, 10, -4 }, { -11664, 10, -4 }, { 33664, 10, -4 }, { 43643, 10, -4 }, { 29161, 10, -4 }, { 40244, 10, -4 }, { 56183, 10, -4 }, { 20523, 10, -4 }, { 49513, 10, -4 }, { 65453, 10, -4 }, { 62118, 10, -4 }, { 22281, 10, -4 }, { 3251, 10, -4 }, { 4885, 10, -4 }, { -60889, 10, -4 }, { -65582, 10, -4 }, { -52368, 10, -4 }, { -52673, 10, -4 }, { -38619, 10, -4 }, { -43497, 10, -4 }, { -85375, 10, -4 }, { -84553, 10, -4 }, { -76668, 10, -4 }, { -72117, 10, -4 }, { -34653, 10, -4 }, { -39369, 10, -4 }, { -19375, 10, -4 }, { 52, 10, -4 }, { 4178, 10, -4 }, { 14524, 10, -4 }, { 10229, 10, -4 }, { 39001, 10, -4 }, { 27377, 10, -4 }, { 30524, 10, -4 }, { 58946, 10, -4 }, { 46929, 10, -4 }, { 75274, 10, -4 }, { 6934, 10, -3 }, { 29931, 10, -4 }, { -4426, 10, -4 }, { -1431, 10, -4 } }, y { { -7202, 10, -4 }, { -13032, 10, -4 }, { 18031, 10, -4 }, { -5222, 10, -4 }, { -9225, 10, -4 }, { 381, 10, -4 }, { 29209, 10, -4 }, { 35877, 10, -4 }, { 6534, 10, -4 }, { -14989, 10, -4 }, { -1325, 10, -4 }, { 2203, 10, -4 }, { -18807, 10, -4 }, { -13269, 10, -4 }, { -462, 10, -3 }, { -4692, 10, -4 }, { -9492, 10, -4 }, { -9734, 10, -4 }, { -15473, 10, -4 }, { 13726, 10, -4 }, { -26603, 10, -4 }, { -9606, 10, -4 }, { 23664, 10, -4 }, { -31938, 10, -4 }, { -14941, 10, -4 }, { -26107, 10, -4 }, { 26797, 10, -4 }, { 38291, 10, -4 }, { 41565, 10, -4 }, { 11703, 10, -4 }, { 13591, 10, -4 }, { -24311, 10, -4 }, { -10823, 10, -4 }, { 3404, 10, -4 }, { 6178, 10, -4 }, { 10869, 10, -4 }, { -2197, 10, -4 }, { -23926, 10, -4 }, { -25608, 10, -4 }, { -21275, 10, -4 }, { -17436, 10, -4 }, { -6027, 10, -4 }, { 5465, 10, -4 }, { -11047, 10, -4 }, { -14757, 10, -4 }, { 1578, 10, -4 }, { -5283, 10, -4 }, { -17634, 10, -4 }, { -31347, 10, -4 }, { -942, 10, -4 }, { -40652, 10, -4 }, { -1041, 10, -3 }, { -30267, 10, -4 }, { 22244, 10, -4 }, { 42858, 10, -4 }, { 48859, 10, -4 } }, z { { -13108, 10, -4 }, { -6117, 10, -4 }, { 1247, 10, -3 }, { 4525, 10, -4 }, { 15174, 10, -4 }, { 7206, 10, -4 }, { 8482, 10, -4 }, { -18556, 10, -4 }, { 997, 10, -4 }, { -6451, 10, -4 }, { 7677, 10, -4 }, { -2362, 10, -4 }, { -9647, 10, -4 }, { 12361, 10, -4 }, { 11183, 10, -4 }, { 1001, 10, -4 }, { 5547, 10, -4 }, { 13394, 10, -4 }, { 3756, 10, -4 }, { 7329, 10, -4 }, { -3845, 10, -4 }, { 2531, 10, -4 }, { 76, 10, -3 }, { -12799, 10, -4 }, { -6423, 10, -4 }, { -14088, 10, -4 }, { -12427, 10, -4 }, { 2355, 10, -4 }, { -10926, 10, -4 }, { -7645, 10, -4 }, { 9376, 10, -4 }, { -3849, 10, -4 }, { -15418, 10, -4 }, { -981, 10, -4 }, { 15693, 10, -4 }, { -5564, 10, -4 }, { 6325, 10, -4 }, { -1217, 10, -4 }, { -18223, 10, -4 }, { 4958, 10, -4 }, { 21626, 10, -4 }, { 24567, 10, -4 }, { 15177, 10, -4 }, { 19689, 10, -4 }, { -2956, 10, -4 }, { -7556, 10, -4 }, { 2189, 10, -3 }, { 17683, 10, -4 }, { -2865, 10, -4 }, { 8469, 10, -4 }, { -18743, 10, -4 }, { -7416, 10, -4 }, { -21051, 10, -4 }, { -18597, 10, -4 }, { 8477, 10, -4 }, { -15843, 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 "003F265600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 678, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50752, 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 { "10763959 59 18334010610344464293", "10815517 723 18194978344001658209", "11386260 185 18262227920073260957", "12166972 35 18273215305093058633", "12645989 146 18413392012469572431", "13347071 3 18197216941545019097", "14068700 675 18201722808065049032", "14117953 113 18341047416375193765", "15183329 4 18410009906223628747", "15198563 99 18116727209817854780", "15419008 47 17967811626952311773", "15420108 30 17693075780668906168", "15849732 13 18060416906526490702", "16994733 274 13984958358564527086", "18365409 1 17904490601479525341", "21304303 282 16833738251316881184", "221357 26 18333729100390804385", "22956985 138 12678089730270238820", "23559900 14 18410293653106008099", "23576562 1 18262525925783287215", "249057 3 18410854374229981851", "3004659 81 18343578538786022875", "3103668 31 18044091250856947261", "340366 18 18341614857878391518", "4144715 1 18115597096637661379", "4340502 62 9367342630888770570", "437795 70 18260832536321575281", "437815 12 18409452461979806997", "5081480 168 17894625980643317957", "513532 50 18059302066487541636", "54076057 255 15719397239164219535", "5758199 1 8790877488838983779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55429, 10, -2 }, { 199, 10, -1 }, { 458, 10, -2 }, { 143, 10, -2 }, { 3576, 10, -2 }, { 55, 10, -1 }, { 15, 10, -2 }, { -1739, 10, -2 }, { 63, 10, -1 }, { -553, 10, -2 }, { 209, 10, -2 }, { -38, 10, -2 }, { 1, 10, -1 }, { 75, 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 { 1155705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3118, 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 { 1, 148, 299, 58, 337, 85, 300, 232, 103, 417, 180, 390, 91, 397, 423, 235, 250, 209, 263, 210, 142, 392, 401, 273, 361, 126, 200, 239, 393, 371, 40, 116, 272, 97, 324, 376, 167, 271, 238, 387, 81, 92, 149, 362, 57, 312, 373, 261, 223, 341, 171, 399, 224, 5, 41, 187, 374, 298, 154, 106, 64, 377, 419, 355, 170, 87, 349, 151, 406, 320, 253, 346, 389, 291, 314, 216, 124, 27, 326, 178, 354, 145, 348, 375, 109, 135, 227, 11, 115, 108, 308, 67, 277, 47, 245, 278, 378, 360, 241, 270, 136, 251, 37, 391, 219, 221, 412, 162, 228, 351, 183, 280, 240, 194, 202, 421, 292, 345, 79, 254, 323, 184, 150, 249, 405, 285, 364, 255, 55, 31, 42, 105, 408, 335, 172, 127, 243, 386, 381, 211, 94, 264, 113, 258, 416, 80, 68, 415, 71, 138, 357, 133, 212, 196, 160, 267, 159, 303, 269, 338, 49, 244, 13, 153, 398, 83, 156, 4, 152, 248, 185, 384, 307, 175, 65, 344, 220, 63, 14, 195, 333, 75, 74, 165, 100, 230, 402, 367, 414, 231, 352, 262, 287, 34, 315, 130, 425, 206, 236, 325, 363, 197, 234, 407, 146, 411, 177, 46, 122, 117, 226, 276, 52, 215, 257, 204, 93, 32, 119, 317, 50, 168, 36, 77, 28, 102, 313, 129, 176, 158, 193, 205, 420, 26, 147, 336, 365, 23, 252, 70, 104, 350, 233, 213, 260, 161, 157, 144, 382, 400, 16, 296, 62, 139, 9, 339, 410, 347, 372, 164, 78, 38, 383, 310, 279, 340, 51, 86, 192, 288, 12, 24, 189, 394, 330, 266, 120, 268, 218, 334, 35, 366, 89, 203, 358, 137, 39, 214, 111, 201, 96, 301, 132, 302, 182, 140, 295, 131, 123, 3, 217, 208, 265, 143, 293, 247, 207, 356, 59, 169, 56, 395, 328, 259, 306, 246, 25, 321, 107, 418, 332, 426, 274, 191, 190, 48, 370, 424, 2, 121, 199, 275, 73, 90, 99, 179, 342, 88, 256, 304, 33, 229, 368, 166, 237, 155, 305, 6, 45, 403, 282, 309, 327, 198, 53, 7, 284, 404, 114, 43, 21, 61, 20, 319, 409, 331, 283, 60, 225, 388, 112, 181, 379, 242, 353, 29, 359, 385, 95, 316, 44, 186, 329, 30, 82, 188, 318, 413, 110, 69, 297, 19, 289, 72, 125, 84, 369, 141, 163, 281, 98, 10, 174, 118, 8, 173, 286, 396, 66, 290, 134, 343, 294, 128, 18, 22, 17, 322, 101, 76, 222, 15, 422, 54, 380, 311 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.56", "10 0.27", "11 0.27", "12 0.28", "13 0.28", "14 0.3", "15 0.06", "16 0.3", "17 0.57", "18 0.44", "19 -0.14", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 0.4", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.16", "29 0.16", "3 -0.57", "4 -0.81", "42 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.66", "7 -0.62", "8 -0.62", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "6 1 4 9 10 12 13 rings", "6 19 21 22 24 25 26 rings", "6 7 8 23 27 28 29 rings" } } }, count { heavy-atom 29, 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 2 } }