PC-Compounds ::= { { id { id cid 15603189 }, 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 }, element { cl, s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 17, 5, 6, 8, 11, 23, 16, 24, 13, 13, 26, 12, 14, 15, 13, 17, 18, 12, 25, 27, 16, 28, 19, 29, 20, 21, 22, 30, 20, 31, 32, 23, 33, 23, 34, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 25, right 12, rtop 27, rbottom 9, parity opposite, 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 }, conformers { { x { { 11432, 10, -4 }, { 3244, 10, -4 }, { 57775, 10, -4 }, { -42162, 10, -4 }, { 712, 10, -4 }, { 7917, 10, -4 }, { 14916, 10, -4 }, { 14811, 10, -4 }, { -28311, 10, -4 }, { 29156, 10, -4 }, { -11041, 10, -4 }, { -16378, 10, -4 }, { 19096, 10, -4 }, { -29516, 10, -4 }, { -38556, 10, -4 }, { -40967, 10, -4 }, { 26463, 10, -4 }, { 41207, 10, -4 }, { -50005, 10, -4 }, { -51211, 10, -4 }, { 36194, 10, -4 }, { 50935, 10, -4 }, { 4843, 10, -3 }, { -54142, 10, -4 }, { -15235, 10, -4 }, { 18298, 10, -4 }, { -1152, 10, -3 }, { -21583, 10, -4 }, { -38016, 10, -4 }, { 43303, 10, -4 }, { -57994, 10, -4 }, { -60371, 10, -4 }, { 34401, 10, -4 }, { 60469, 10, -4 }, { -62958, 10, -4 }, { -55119, 10, -4 }, { -53399, 10, -4 } }, y { { -19287, 10, -4 }, { 30586, 10, -4 }, { -28514, 10, -4 }, { -28062, 10, -4 }, { 35234, 10, -4 }, { 40067, 10, -4 }, { 1145, 10, -3 }, { 17855, 10, -4 }, { 5455, 10, -4 }, { -549, 10, -4 }, { 22951, 10, -4 }, { 13057, 10, -4 }, { 9932, 10, -4 }, { -7826, 10, -4 }, { 11452, 10, -4 }, { -15108, 10, -4 }, { -13888, 10, -4 }, { 3662, 10, -4 }, { 4172, 10, -4 }, { -9108, 10, -4 }, { -234, 10, -2 }, { -5848, 10, -4 }, { -19379, 10, -4 }, { -34903, 10, -4 }, { 26194, 10, -4 }, { 15563, 10, -4 }, { 10088, 10, -4 }, { -12614, 10, -4 }, { 21821, 10, -4 }, { 14171, 10, -4 }, { 886, 10, -3 }, { -14172, 10, -4 }, { -33983, 10, -4 }, { -2723, 10, -4 }, { -30301, 10, -4 }, { -35809, 10, -4 }, { -45069, 10, -4 } }, z { { 11871, 10, -4 }, { -3978, 10, -4 }, { -6067, 10, -4 }, { -7106, 10, -4 }, { -17538, 10, -4 }, { 6029, 10, -4 }, { 17455, 10, -4 }, { -5077, 10, -4 }, { -2238, 10, -4 }, { 2964, 10, -4 }, { 1856, 10, -4 }, { -561, 10, -3 }, { 6047, 10, -4 }, { -6331, 10, -4 }, { 5087, 10, -4 }, { -31, 10, -2 }, { 5304, 10, -4 }, { -2338, 10, -4 }, { 8318, 10, -4 }, { 4227, 10, -4 }, { 2231, 10, -4 }, { -541, 10, -3 }, { -3126, 10, -4 }, { -3471, 10, -4 }, { 11303, 10, -4 }, { -14476, 10, -4 }, { -14886, 10, -4 }, { -12033, 10, -4 }, { 8302, 10, -4 }, { -4115, 10, -4 }, { 13991, 10, -4 }, { 7071, 10, -4 }, { 3943, 10, -4 }, { -9568, 10, -4 }, { -8064, 10, -4 }, { 74, 10, -2 }, { -747, 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 "00EE15F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669306, 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 { 35541, 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 { "10042902 136 18411985753918553846", "10369192 42 17270848940120322016", "10622 236 17556561464910112279", "10928967 22 18333726892999784523", "11045515 52 18187646868796610765", "11069576 57 17836069440718448847", "11315621 136 18045501073939943183", "11315621 246 18122919637888460438", "12107183 9 18342470210138845641", "12553582 1 18335409137125909113", "12633257 1 15482666922600708021", "12788726 201 18044936766454902232", "13103583 49 17988937634514824713", "13533116 47 18124031497752920451", "13692114 37 17331951133084528168", "13989917 61 17760929937148330723", "14251757 5 18045775689711964469", "14251764 30 18342179934146384710", "14341114 176 18342179977222482659", "14420673 8 18342746165628971167", "14466204 15 9511465498197827038", "14767858 380 18115323266802789052", "14863182 85 17904476659999533052", "15352361 1 18410572885750710159", "15537594 2 18261679181686534907", "16110190 28 18343585122590513858", "17492 89 18267866280114481463", "1813 80 18040432204918731613", "20291156 8 18409727339881827017", "20645477 70 17826218873211749885", "20775438 99 17689980654735589695", "20775530 9 18410846642776886419", "22950370 63 18411986844866588004", "23379529 103 18198629822207042878", "235170 7 15791728572911479155", "23559900 14 18341040922183993385", "2838139 119 10665235868983736362", "314194 84 18336274542844817777", "3421961 26 18340766052049917081", "3737641 26 18265902345614031866", "46194498 28 17459186446820089261", "463206 1 18334863826545423131", "56633871 153 18341901753762933251", "7970288 3 18411135835704735719", "88748 71 18338239387910132051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4639, 10, -1 }, { 1261, 10, -2 }, { 446, 10, -2 }, { 106, 10, -2 }, { 214, 10, -2 }, { 147, 10, -2 }, { -8, 10, -2 }, { -1314, 10, -2 }, { 111, 10, -2 }, { 56, 10, -2 }, { 84, 10, -2 }, { -6, 10, -2 }, { 3, 10, -1 }, { -47, 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 { 966115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2672, 10, -1 } } } } }, 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 { 1, 314, 278, 232, 138, 394, 212, 248, 106, 194, 197, 268, 242, 90, 92, 210, 338, 324, 132, 276, 291, 107, 180, 246, 188, 383, 257, 244, 370, 61, 240, 142, 273, 372, 403, 297, 336, 217, 404, 258, 238, 113, 93, 275, 391, 214, 281, 166, 8, 388, 261, 292, 334, 27, 401, 224, 73, 279, 193, 136, 123, 325, 99, 368, 117, 103, 121, 101, 184, 102, 377, 382, 46, 216, 230, 237, 320, 47, 293, 286, 254, 321, 241, 205, 91, 406, 373, 215, 250, 330, 111, 198, 399, 86, 296, 285, 271, 357, 361, 356, 379, 85, 277, 127, 255, 228, 274, 234, 134, 36, 124, 339, 319, 186, 218, 243, 231, 26, 381, 396, 162, 398, 380, 284, 348, 328, 317, 287, 236, 360, 407, 229, 326, 44, 182, 251, 133, 289, 28, 185, 176, 283, 393, 221, 298, 175, 178, 29, 266, 213, 264, 385, 263, 225, 177, 31, 366, 262, 358, 378, 66, 181, 389, 104, 318, 152, 239, 397, 145, 33, 226, 94, 409, 189, 333, 222, 395, 211, 130, 269, 260, 122, 310, 305, 223, 32, 147, 252, 68, 204, 331, 199, 300, 37, 233, 96, 294, 35, 327, 187, 267, 410, 332, 203, 60, 82, 14, 307, 192, 249, 108, 344, 119, 247, 335, 309, 354, 265, 350, 365, 280, 24, 295, 174, 207, 329, 219, 150, 200, 209, 112, 311, 126, 371, 67, 270, 235, 83, 306, 97, 302, 364, 88, 220, 374, 69, 80, 139, 384, 301, 345, 171, 322, 196, 10, 141, 70, 272, 282, 183, 114, 195, 349, 202, 387, 153, 146, 7, 201, 158, 208, 400, 256, 347, 340, 76, 87, 355, 308, 386, 206, 143, 369, 191, 129, 140, 351, 362, 299, 95, 100, 392, 5, 109, 155, 253, 128, 346, 84, 343, 341, 316, 190, 245, 315, 71, 45, 359, 41, 49, 17, 125, 167, 290, 402, 304, 312, 154, 353, 110, 367, 405, 57, 342, 160, 151, 105, 34, 288, 55, 56, 172, 408, 375, 63, 323, 89, 98, 169, 118, 22, 9, 390, 352, 6, 165, 20, 376, 115, 64, 38, 313, 78, 74, 303, 135, 259, 168, 12, 164, 116, 161, 227, 120, 149, 15, 157, 77, 81, 39, 363, 50, 21, 42, 179, 54, 337, 40, 65, 11, 173, 18, 25, 51, 159, 52, 79, 156, 58, 144, 13, 59, 72, 23, 48, 170, 19, 4, 131, 137, 43, 163, 148, 2, 3, 16, 75, 30, 62, 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 { "34", "1 -0.18", "10 0.09", "11 -0.17", "12 -0.18", "13 0.72", "14 -0.15", "15 -0.15", "16 0.08", "17 0.18", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 0.28", "25 0.15", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.79", "9 0.03" } }, { 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 { 6, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 10 17 18 21 22 23 rings", "6 9 14 15 16 19 20 rings" } } }, count { heavy-atom 24, 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 } } }