PC-Compounds ::= { { id { id cid 68626100 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 15, 4, 6, 4, 5, 17, 19, 20, 10, 11, 8, 9, 8, 12, 14, 21, 13, 22, 15, 23, 16, 24, 13, 25, 26, 27, 28, 29, 18, 18, 30, 32, 33, 31 }, order { single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 18584, 10, -4 }, { -64, 10, -2 }, { 15579, 10, -4 }, { 691, 10, -4 }, { 22308, 10, -4 }, { -18374, 10, -4 }, { -35049, 10, -4 }, { -22853, 10, -4 }, { -26092, 10, -4 }, { 17977, 10, -4 }, { 33101, 10, -4 }, { -42767, 10, -4 }, { -38289, 10, -4 }, { -39838, 10, -4 }, { 24439, 10, -4 }, { 39561, 10, -4 }, { 22191, 10, -4 }, { 35232, 10, -4 }, { -983, 10, -4 }, { -2878, 10, -4 }, { -16777, 10, -4 }, { -23116, 10, -4 }, { 9681, 10, -4 }, { 36637, 10, -4 }, { -52285, 10, -4 }, { -4433, 10, -3 }, { -36008, 10, -4 }, { -36504, 10, -4 }, { -5078, 10, -3 }, { 47928, 10, -4 }, { 40369, 10, -4 }, { 3282, 10, -3 }, { 16997, 10, -4 } }, y { { -32018, 10, -4 }, { 12856, 10, -4 }, { 19106, 10, -4 }, { 1949, 10, -3 }, { 6294, 10, -4 }, { 7124, 10, -4 }, { -10032, 10, -4 }, { -4197, 10, -4 }, { 12612, 10, -4 }, { -4757, 10, -4 }, { 5067, 10, -4 }, { -4543, 10, -4 }, { 678, 10, -3 }, { -22131, 10, -4 }, { -17038, 10, -4 }, { -7214, 10, -4 }, { 30866, 10, -4 }, { -18265, 10, -4 }, { 14975, 10, -4 }, { 29858, 10, -4 }, { -8438, 10, -4 }, { 21571, 10, -4 }, { -4016, 10, -4 }, { 13352, 10, -4 }, { -8996, 10, -4 }, { 11085, 10, -4 }, { -31179, 10, -4 }, { -22028, 10, -4 }, { -22601, 10, -4 }, { -8189, 10, -4 }, { -27764, 10, -4 }, { 31468, 10, -4 }, { 40353, 10, -4 } }, z { { -15826, 10, -4 }, { 5847, 10, -4 }, { -1486, 10, -4 }, { -4552, 10, -4 }, { 1, 10, -4 }, { 2462, 10, -4 }, { 5833, 10, -4 }, { 9269, 10, -4 }, { -778, 10, -3 }, { -7324, 10, -4 }, { 8754, 10, -4 }, { -4408, 10, -4 }, { -11213, 10, -4 }, { 13117, 10, -4 }, { -59, 10, -2 }, { 10181, 10, -4 }, { 173, 10, -4 }, { 2852, 10, -4 }, { -14415, 10, -4 }, { -5018, 10, -4 }, { 17226, 10, -4 }, { -13146, 10, -4 }, { -14302, 10, -4 }, { 14831, 10, -4 }, { -7181, 10, -4 }, { -19147, 10, -4 }, { 8294, 10, -4 }, { 2355, 10, -3 }, { 13259, 10, -4 }, { 17038, 10, -4 }, { 4089, 10, -4 }, { 2242, 10, -4 }, { -799, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041726B400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57897, 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 { 25372, 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 { "10616163 171 18121223344327625811", "11595378 159 15626237809766664923", "116883 192 18265330599425293652", "117890 22 18409173224829010439", "12363563 72 18263087634553891354", "12506688 2 18412826858912909752", "12553582 1 18267603324398129436", "12596602 18 15984806182182497087", "13533116 47 18272375313028014345", "14178342 30 18199756847083645624", "14251705 54 18412270510139748854", "14848160 33 18409729560321792851", "15352361 1 18336261241457754650", "15422964 175 18269553828214143452", "15635459 17 18411420566261154551", "17138139 8 16767854315962636135", "17834072 14 18337101285341708112", "20403669 9 18334013895815442123", "20645477 70 18337947986894650965", "21315764 371 16772928424422377279", "221490 88 18261395593358794768", "23559900 14 18334285496203630560", "314173 41 18334862666761464360", "5161694 15 17821440249374071885", "7399639 24 17903070385075818473", "7987 15 18264797426727912491", "81228 2 17834402220171562080", "9709674 26 18408600357885565661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 85, 10, -1 }, { 327, 10, -2 }, { 126, 10, -2 }, { 522, 10, -2 }, { 47, 10, -2 }, { -6, 10, -2 }, { 336, 10, -2 }, { 14, 10, -1 }, { -229, 10, -2 }, { -83, 10, -2 }, { 24, 10, -2 }, { 68, 10, -2 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 772159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 8, 384, 231, 328, 317, 378, 161, 156, 38, 254, 237, 340, 194, 1, 204, 385, 110, 210, 366, 171, 315, 336, 239, 329, 341, 169, 140, 375, 363, 213, 411, 228, 345, 192, 356, 184, 144, 260, 402, 34, 135, 148, 357, 180, 259, 143, 319, 391, 55, 343, 398, 321, 61, 370, 205, 3, 258, 46, 372, 152, 252, 139, 137, 60, 232, 159, 339, 181, 206, 354, 300, 320, 400, 360, 280, 63, 66, 101, 40, 145, 405, 379, 325, 71, 43, 216, 82, 274, 410, 94, 175, 297, 227, 368, 37, 240, 133, 69, 189, 414, 406, 103, 151, 80, 374, 202, 81, 126, 123, 408, 394, 109, 303, 47, 389, 112, 62, 166, 65, 264, 79, 396, 248, 87, 373, 98, 52, 96, 36, 138, 221, 244, 73, 32, 386, 309, 155, 30, 376, 308, 91, 353, 75, 70, 170, 93, 157, 401, 263, 196, 45, 369, 253, 118, 50, 310, 90, 27, 377, 352, 97, 380, 273, 245, 88, 74, 149, 302, 251, 115, 355, 285, 129, 174, 136, 33, 409, 200, 57, 281, 31, 58, 383, 165, 147, 117, 76, 397, 215, 186, 349, 238, 283, 86, 56, 116, 332, 16, 257, 219, 125, 306, 292, 142, 105, 243, 220, 177, 208, 289, 346, 305, 29, 89, 359, 277, 122, 403, 9, 299, 288, 371, 399, 191, 185, 176, 261, 146, 95, 362, 224, 100, 275, 358, 128, 217, 201, 361, 53, 35, 172, 187, 4, 107, 195, 392, 287, 13, 230, 333, 367, 331, 190, 350, 347, 236, 132, 296, 162, 272, 381, 59, 388, 234, 131, 364, 291, 284, 48, 24, 365, 223, 330, 209, 99, 344, 164, 286, 39, 114, 268, 193, 12, 85, 134, 121, 119, 390, 6, 335, 218, 44, 197, 387, 28, 348, 316, 382, 51, 279, 334, 313, 233, 326, 163, 298, 120, 412, 11, 2, 173, 179, 108, 241, 413, 265, 23, 314, 301, 307, 167, 222, 14, 7, 246, 266, 154, 267, 235, 42, 183, 5, 249, 49, 312, 102, 212, 68, 294, 160, 351, 293, 247, 25, 276, 54, 318, 256, 395, 207, 141, 127, 10, 168, 113, 295, 250, 64, 104, 84, 322, 327, 41, 72, 323, 304, 290, 198, 255, 67, 199, 324, 22, 269, 282, 226, 271, 182, 311, 404, 18, 188, 150, 20, 342, 278, 106, 21, 338, 393, 214, 337, 407, 15, 229, 158, 124, 77, 17, 242, 19, 211, 92, 262, 26, 78, 270, 225, 203, 130, 178, 111, 153, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.11", "16 -0.15", "17 -0.3", "18 -0.15", "2 -0.36", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.17", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.42", "5 0.03", "6 0.08", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 1 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "6 5 10 11 15 16 18 rings", "6 6 7 8 9 12 13 rings" } } }, count { heavy-atom 18, 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 1 } } }