PC-Compounds ::= { { id { id cid 5471349 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 5, 13, 10, 20, 12, 23, 23, 6, 8, 10, 16, 9, 11, 26, 27, 12, 17, 15, 19, 14, 18, 28, 29, 14, 15, 30, 31, 32, 33, 20, 34, 22, 35, 21, 36, 37, 38, 39, 40, 24, 25, 23, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 19, right 15, rtop 33, rbottom 13, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 1394, 10, -4 }, { 10808, 10, -4 }, { 4762, 10, -3 }, { 6434, 10, -3 }, { 108, 10, -2 }, { 6794, 10, -4 }, { -4286, 10, -3 }, { 24473, 10, -4 }, { -29094, 10, -4 }, { 16569, 10, -4 }, { -52887, 10, -4 }, { 33809, 10, -4 }, { -3817, 10, -4 }, { 30234, 10, -4 }, { -17754, 10, -4 }, { -5603, 10, -4 }, { 29228, 10, -4 }, { -48407, 10, -4 }, { -28577, 10, -4 }, { -2611, 10, -4 }, { -47045, 10, -4 }, { 42292, 10, -4 }, { 52373, 10, -4 }, { -42469, 10, -4 }, { -49611, 10, -4 }, { -46781, 10, -4 }, { -42113, 10, -4 }, { -54996, 10, -4 }, { -62396, 10, -4 }, { 2342, 10, -4 }, { -3244, 10, -4 }, { 37547, 10, -4 }, { -18599, 10, -4 }, { -15491, 10, -4 }, { 22147, 10, -4 }, { -46268, 10, -4 }, { -37103, 10, -4 }, { -2897, 10, -3 }, { -19696, 10, -4 }, { -8599, 10, -4 }, { 45877, 10, -4 }, { -33198, 10, -4 }, { -40551, 10, -4 }, { -50097, 10, -4 }, { -57426, 10, -4 }, { -52827, 10, -4 }, { -40505, 10, -4 } }, y { { 10296, 10, -4 }, { -33498, 10, -4 }, { -2725, 10, -4 }, { 1259, 10, -3 }, { 884, 10, -4 }, { -12172, 10, -4 }, { 24697, 10, -4 }, { 4019, 10, -4 }, { 19858, 10, -4 }, { -21515, 10, -4 }, { 1337, 10, -3 }, { -5773, 10, -4 }, { 18141, 10, -4 }, { -18837, 10, -4 }, { 2228, 10, -3 }, { -19012, 10, -4 }, { 17328, 10, -4 }, { 4047, 10, -4 }, { 12089, 10, -4 }, { -31877, 10, -4 }, { -9338, 10, -4 }, { 2008, 10, -3 }, { 993, 10, -3 }, { -17008, 10, -4 }, { -17854, 10, -4 }, { 31259, 10, -4 }, { 30926, 10, -4 }, { 8167, 10, -4 }, { 17859, 10, -4 }, { 27139, 10, -4 }, { 12625, 10, -4 }, { -26381, 10, -4 }, { 28051, 10, -4 }, { -15034, 10, -4 }, { 25051, 10, -4 }, { 8992, 10, -4 }, { 1465, 10, -3 }, { 1334, 10, -4 }, { 14341, 10, -4 }, { -40623, 10, -4 }, { 29981, 10, -4 }, { -22405, 10, -4 }, { -10496, 10, -4 }, { -24275, 10, -4 }, { -25207, 10, -4 }, { -12236, 10, -4 }, { -23268, 10, -4 } }, z { { 5995, 10, -4 }, { -7009, 10, -4 }, { -783, 10, -4 }, { 2445, 10, -4 }, { 2709, 10, -4 }, { -713, 10, -4 }, { -3955, 10, -4 }, { 2677, 10, -4 }, { -8006, 10, -4 }, { -401, 10, -3 }, { -1389, 10, -4 }, { -717, 10, -4 }, { -465, 10, -3 }, { -4169, 10, -4 }, { -1144, 10, -4 }, { -1818, 10, -4 }, { 6116, 10, -4 }, { 9525, 10, -4 }, { -20913, 10, -4 }, { -5657, 10, -4 }, { 8985, 10, -4 }, { 6018, 10, -4 }, { 2476, 10, -4 }, { 21105, 10, -4 }, { -312, 10, -3 }, { -11827, 10, -4 }, { 5057, 10, -4 }, { -10762, 10, -4 }, { 1746, 10, -4 }, { -5728, 10, -4 }, { -14076, 10, -4 }, { -6792, 10, -4 }, { 8056, 10, -4 }, { -5, 10, -3 }, { 8883, 10, -4 }, { 18998, 10, -4 }, { -27306, 10, -4 }, { -18936, 10, -4 }, { -2688, 10, -3 }, { -7735, 10, -4 }, { 8619, 10, -4 }, { 18912, 10, -4 }, { 29699, 10, -4 }, { 24086, 10, -4 }, { -927, 10, -4 }, { -11903, 10, -4 }, { -5897, 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 "00537C7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 581126, 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 { 45822, 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 { "10675989 125 17107042228877999965", "11370993 144 18197792007537099361", "11488393 25 17773047358059665726", "11552529 35 18060698403895493659", "12422481 6 18261111910826922520", "12596602 18 16558739153385756313", "12730499 353 18339927017672636336", "13034934 17 18411138082145990643", "13402501 40 18408044013924168163", "13911882 115 18410865347327591003", "14790565 3 18267869560978716356", "17349148 13 13262686898103427645", "17913733 40 18202281407364136554", "17980427 23 17530975699691006437", "19591789 44 18412823611732796669", "21033648 29 18270951440394992368", "21623969 137 18412829079221110673", "21673915 165 18412544323474668967", "221490 88 18195811769214128302", "22182313 1 18410864243721553630", "23557571 272 17459475442480045189", "23559900 14 17977380534466889123", "338550 245 18335987566168151052", "350125 39 18411984685046722744", "392239 28 18413393128939438977", "4073 2 18334017155447719585", "474229 33 18410574002342038768", "484989 97 18339938021838168134", "5104073 3 18335702676449399025", "6442390 28 18411138047818218774", "9709674 26 18123187905698050661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1258, 10, -2 }, { 356, 10, -2 }, { 119, 10, -2 }, { 107, 10, -2 }, { 159, 10, -2 }, { -4, 10, -2 }, { -439, 10, -2 }, { -264, 10, -2 }, { -92, 10, -2 }, { 64, 10, -2 }, { -149, 10, -2 }, { 11, 10, -2 }, { 207, 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 { 1047051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 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, 250, 212, 242, 126, 122, 87, 208, 207, 211, 177, 32, 305, 271, 55, 376, 142, 224, 89, 183, 24, 314, 17, 239, 332, 333, 16, 229, 225, 118, 293, 343, 331, 280, 361, 69, 362, 375, 165, 286, 25, 363, 49, 161, 354, 259, 36, 145, 260, 77, 18, 143, 59, 205, 277, 327, 309, 214, 194, 258, 6, 353, 3, 221, 282, 206, 257, 147, 262, 297, 21, 162, 216, 316, 31, 156, 392, 12, 234, 365, 249, 38, 397, 219, 33, 48, 266, 275, 63, 127, 116, 248, 30, 150, 310, 191, 292, 344, 350, 51, 345, 174, 317, 202, 120, 110, 386, 193, 220, 268, 302, 41, 374, 381, 74, 298, 57, 112, 168, 76, 265, 133, 130, 185, 164, 296, 105, 43, 339, 195, 15, 8, 228, 372, 131, 27, 387, 241, 356, 72, 276, 140, 378, 88, 44, 393, 197, 357, 125, 231, 227, 172, 181, 123, 218, 14, 358, 163, 78, 244, 379, 65, 83, 96, 328, 178, 46, 385, 247, 210, 391, 138, 84, 308, 182, 368, 9, 252, 111, 299, 238, 189, 45, 315, 109, 349, 213, 245, 108, 232, 47, 383, 22, 209, 79, 236, 155, 149, 204, 29, 279, 348, 73, 394, 230, 136, 263, 388, 5, 291, 222, 129, 152, 355, 160, 61, 4, 398, 26, 85, 217, 351, 137, 67, 28, 261, 256, 153, 95, 401, 10, 389, 255, 186, 39, 336, 400, 288, 198, 274, 141, 301, 93, 171, 382, 284, 395, 101, 192, 104, 97, 203, 98, 347, 107, 94, 158, 246, 121, 338, 37, 329, 237, 326, 187, 304, 90, 367, 278, 307, 352, 34, 175, 295, 325, 399, 103, 272, 144, 337, 201, 319, 102, 50, 269, 380, 342, 115, 303, 2, 366, 134, 176, 81, 148, 114, 215, 240, 199, 58, 196, 283, 99, 124, 166, 243, 7, 377, 151, 287, 264, 318, 267, 75, 254, 330, 11, 273, 154, 128, 113, 173, 324, 390, 42, 52, 20, 13, 346, 373, 86, 188, 19, 371, 289, 135, 40, 369, 56, 80, 226, 100, 396, 53, 159, 23, 294, 321, 146, 139, 70, 170, 184, 157, 341, 320, 35, 251, 360, 306, 235, 384, 66, 323, 313, 82, 311, 200, 335, 62, 281, 190, 233, 64, 270, 322, 71, 117, 60, 68, 334, 364, 91, 54, 359, 132, 340, 370, 312, 179, 119, 167, 106, 290, 253, 285, 300, 92, 169, 223, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.14", "11 0.14", "12 0.08", "13 0.42", "14 -0.15", "15 -0.29", "16 -0.15", "17 -0.18", "18 -0.29", "19 0.14", "2 -0.28", "20 -0.01", "21 -0.28", "22 -0.14", "23 0.71", "24 0.14", "25 0.14", "3 -0.23", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.08", "7 0.14", "8 0.03", "9 -0.28" } }, { 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 { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 21 24 25 hydrophobe", "4 7 9 11 18 hydrophobe", "5 2 6 10 16 20 rings", "6 3 8 12 17 22 23 rings", "6 5 6 8 10 12 14 rings" } } }, count { heavy-atom 25, 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 1 } } }