PC-Compounds ::= { { id { id cid 654798 }, 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 }, element { s, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 23, 11, 14, 12, 15, 22, 28, 19, 26, 29, 8, 20, 23, 10, 10, 23, 12, 16, 17, 16, 18, 19, 15, 30, 31, 32, 33, 34, 18, 35, 36, 21, 22, 24, 37, 38, 25, 27, 39, 26, 40, 27, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 19466, 10, -4 }, { -32118, 10, -4 }, { -42754, 10, -4 }, { 1634, 10, -4 }, { 1073, 10, -3 }, { 30912, 10, -4 }, { 1359, 10, -3 }, { 8487, 10, -4 }, { 8716, 10, -4 }, { 5529, 10, -4 }, { -26659, 10, -4 }, { -31881, 10, -4 }, { -9464, 10, -4 }, { -4532, 10, -3 }, { -45688, 10, -4 }, { -15355, 10, -4 }, { -26063, 10, -4 }, { -14842, 10, -4 }, { 2262, 10, -4 }, { 17847, 10, -4 }, { 4178, 10, -4 }, { 11824, 10, -4 }, { 13544, 10, -4 }, { 2823, 10, -3 }, { 1622, 10, -3 }, { 26623, 10, -4 }, { 32628, 10, -4 }, { -3862, 10, -4 }, { 41585, 10, -4 }, { -48062, 10, -4 }, { -52254, 10, -4 }, { -38445, 10, -4 }, { -55656, 10, -4 }, { -11539, 10, -4 }, { -3014, 10, -3 }, { -10423, 10, -4 }, { 4956, 10, -4 }, { -4481, 10, -4 }, { 34353, 10, -4 }, { 12007, 10, -4 }, { 40956, 10, -4 }, { 3523, 10, -4 }, { -8552, 10, -4 }, { -11829, 10, -4 }, { 50775, 10, -4 }, { 43653, 10, -4 }, { 38723, 10, -4 } }, y { { 25101, 10, -4 }, { 7981, 10, -4 }, { -17512, 10, -4 }, { -1485, 10, -4 }, { -3307, 10, -4 }, { -34284, 10, -4 }, { 18238, 10, -4 }, { 23411, 10, -4 }, { 38801, 10, -4 }, { 3599, 10, -3 }, { 594, 10, -4 }, { -11708, 10, -4 }, { -1138, 10, -4 }, { 3578, 10, -4 }, { -1154, 10, -3 }, { 5814, 10, -4 }, { -18587, 10, -4 }, { -13293, 10, -4 }, { 4323, 10, -4 }, { 5004, 10, -4 }, { 19555, 10, -4 }, { -4659, 10, -4 }, { 27746, 10, -4 }, { 1565, 10, -4 }, { -17882, 10, -4 }, { -21381, 10, -4 }, { -11658, 10, -4 }, { -12104, 10, -4 }, { -37165, 10, -4 }, { 8159, 10, -4 }, { 7238, 10, -4 }, { -15223, 10, -4 }, { -14889, 10, -4 }, { 15314, 10, -4 }, { -28098, 10, -4 }, { -18796, 10, -4 }, { 22018, 10, -4 }, { 25154, 10, -4 }, { 8692, 10, -4 }, { -2594, 10, -3 }, { -13638, 10, -4 }, { -16326, 10, -4 }, { -19723, 10, -4 }, { -7785, 10, -4 }, { -31928, 10, -4 }, { -47891, 10, -4 }, { -35192, 10, -4 } }, z { { -1802, 10, -3 }, { 831, 10, -3 }, { 61, 10, -4 }, { 23769, 10, -4 }, { -3045, 10, -3 }, { 5458, 10, -4 }, { 7771, 10, -4 }, { 19034, 10, -4 }, { 2904, 10, -4 }, { 15998, 10, -4 }, { -1861, 10, -4 }, { -5931, 10, -4 }, { -18717, 10, -4 }, { 11609, 10, -4 }, { 12721, 10, -4 }, { -8154, 10, -4 }, { -16583, 10, -4 }, { -2296, 10, -3 }, { -25363, 10, -4 }, { 7281, 10, -4 }, { -26007, 10, -4 }, { 15281, 10, -4 }, { -1583, 10, -4 }, { -1325, 10, -4 }, { 14668, 10, -4 }, { 6059, 10, -4 }, { -1938, 10, -4 }, { 31533, 10, -4 }, { -3563, 10, -4 }, { 21162, 10, -4 }, { 3936, 10, -4 }, { 20092, 10, -4 }, { 15753, 10, -4 }, { -4624, 10, -4 }, { -19898, 10, -4 }, { -31228, 10, -4 }, { -36666, 10, -4 }, { -22398, 10, -4 }, { -6685, 10, -4 }, { 20583, 10, -4 }, { -8602, 10, -4 }, { 38432, 10, -4 }, { 25212, 10, -4 }, { 37682, 10, -4 }, { -72, 10, -3 }, { -2801, 10, -4 }, { -1395, 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 "0009FDCE0000013D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1170433, 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 { 50791, 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 { "10764073 3 15981457941452898006", "11399939 17 17702376441642872143", "11578080 2 18115008797634577333", "12156800 1 17407991806556341318", "12633257 1 17561078086318965847", "12778500 126 18263101963182184169", "128993 33 15479571947813589321", "13135754 10 17695916523029156062", "13533116 47 18336829814272705883", "13583140 156 18266455593884658565", "14713325 29 17545882629580689670", "14932701 244 18117554025645842274", "15219462 58 17687514343011415257", "17492 54 13840854113648707039", "17921350 177 18272658939462288197", "20600515 1 17274832337033736436", "238 59 18049169061561660496", "25222932 49 16978974906946520455", "3052486 1 17698191476911547625", "35225 105 9758732383240112266", "484985 159 17470446227483450486", "5845 1 12004327592822897664", "6287921 2 18115875281194863995", "6786 2 17686072990615247404", "6823239 73 16515684481138783347", "7097593 13 18272925059529560455", "8509985 295 18130512938067155177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55139, 10, -2 }, { 652, 10, -2 }, { 403, 10, -2 }, { 298, 10, -2 }, { 589, 10, -2 }, { 109, 10, -2 }, { 38, 10, -2 }, { -561, 10, -2 }, { -59, 10, -2 }, { -463, 10, -2 }, { -53, 10, -2 }, { 37, 10, -2 }, { 45, 10, -2 }, { -11, 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 { 1190961, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3056, 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 { 317, 287, 257, 320, 4, 412, 421, 185, 367, 13, 252, 390, 194, 119, 370, 369, 435, 7, 269, 288, 409, 358, 388, 124, 373, 35, 266, 153, 279, 441, 386, 377, 135, 299, 158, 242, 360, 147, 398, 259, 239, 422, 228, 2, 411, 246, 125, 282, 6, 442, 408, 316, 285, 29, 151, 356, 401, 48, 250, 84, 387, 141, 347, 216, 424, 245, 189, 337, 400, 44, 15, 165, 49, 186, 284, 50, 361, 300, 410, 143, 169, 31, 37, 333, 74, 97, 335, 437, 353, 244, 117, 161, 10, 310, 366, 52, 349, 60, 241, 253, 8, 78, 127, 83, 192, 148, 391, 405, 311, 427, 1, 237, 352, 187, 18, 17, 382, 432, 402, 393, 145, 433, 82, 368, 268, 71, 414, 270, 196, 130, 32, 30, 27, 313, 223, 3, 375, 96, 178, 434, 68, 302, 315, 122, 204, 40, 112, 342, 218, 341, 265, 172, 296, 322, 336, 193, 392, 79, 380, 137, 133, 209, 339, 258, 419, 19, 345, 406, 214, 293, 199, 175, 222, 184, 80, 109, 163, 171, 116, 321, 91, 413, 56, 155, 105, 330, 55, 5, 397, 378, 150, 215, 440, 36, 33, 25, 113, 180, 303, 42, 9, 255, 63, 371, 191, 416, 438, 152, 206, 208, 149, 262, 277, 24, 328, 21, 43, 26, 420, 301, 176, 107, 323, 139, 70, 89, 58, 291, 51, 248, 264, 92, 426, 103, 177, 312, 219, 106, 132, 350, 251, 173, 121, 28, 205, 170, 384, 338, 235, 261, 136, 93, 94, 41, 309, 72, 307, 379, 275, 14, 294, 326, 231, 156, 198, 308, 22, 47, 39, 327, 430, 280, 286, 140, 65, 45, 166, 365, 271, 324, 374, 174, 362, 359, 436, 181, 11, 343, 348, 210, 90, 417, 403, 118, 415, 101, 425, 278, 334, 100, 304, 240, 298, 346, 256, 404, 115, 290, 305, 355, 20, 281, 98, 207, 81, 16, 201, 128, 59, 357, 318, 254, 110, 344, 138, 297, 146, 120, 69, 76, 61, 213, 102, 182, 351, 23, 418, 376, 226, 144, 243, 212, 407, 53, 131, 168, 263, 306, 123, 220, 62, 183, 114, 340, 325, 111, 439, 34, 157, 389, 238, 77, 383, 329, 332, 429, 267, 73, 159, 167, 202, 86, 64, 331, 179, 224, 292, 230, 211, 57, 431, 87, 232, 314, 217, 428, 236, 283, 67, 95, 126, 38, 272, 394, 289, 54, 134, 364, 221, 399, 276, 160, 197, 247, 227, 372, 381, 385, 234, 188, 260, 229, 274, 162, 108, 354, 46, 225, 99, 249, 363, 12, 203, 273, 395, 190, 396, 164, 233, 75, 200, 423, 129, 319, 85, 195, 104, 295, 142, 154, 66, 88 } } } } }, 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 -0.29", "11 0.08", "12 0.08", "13 0.09", "14 0.28", "15 0.28", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.36", "20 -0.02", "21 0.29", "22 0.08", "23 0.24", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "6 -0.36", "7 0.59", "8 -0.42", "9 -0.34" } }, { 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 { 78, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 7 9 23 cation", "5 7 8 9 10 23 rings", "6 11 12 13 16 17 18 rings", "6 2 3 11 12 14 15 rings", "6 20 22 24 25 26 27 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 } } }