PC-Compounds ::= { { id { id cid 5110655 }, 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 }, element { s, s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 3, 4, 6, 15, 23, 25, 22, 10, 11, 18, 22, 45, 25, 31, 26, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 16, 17, 18, 42, 20, 43, 19, 20, 21, 44, 46, 47, 48, 23, 49, 50, 25, 26, 27, 28, 29, 51, 30, 52, 30, 53, 54, 55 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -37574, 10, -4 }, { 3874, 10, -3 }, { -33563, 10, -4 }, { -50925, 10, -4 }, { 8201, 10, -4 }, { -34113, 10, -4 }, { 8545, 10, -4 }, { 39441, 10, -4 }, { 3246, 10, -3 }, { -21194, 10, -4 }, { -36177, 10, -4 }, { -20962, 10, -4 }, { -36164, 10, -4 }, { -23313, 10, -4 }, { -26086, 10, -4 }, { -13358, 10, -4 }, { -29988, 10, -4 }, { -4287, 10, -4 }, { -8066, 10, -4 }, { -20916, 10, -4 }, { 1446, 10, -4 }, { 13926, 10, -4 }, { 28261, 10, -4 }, { 30611, 10, -4 }, { 35906, 10, -4 }, { 29029, 10, -4 }, { 26988, 10, -4 }, { 23763, 10, -4 }, { 2175, 10, -3 }, { 20137, 10, -4 }, { 37481, 10, -4 }, { -12766, 10, -4 }, { -20076, 10, -4 }, { -28179, 10, -4 }, { -45798, 10, -4 }, { -11358, 10, -4 }, { -28755, 10, -4 }, { -44756, 10, -4 }, { -3731, 10, -3 }, { -14814, 10, -4 }, { -23878, 10, -4 }, { -10998, 10, -4 }, { -39935, 10, -4 }, { -24026, 10, -4 }, { 1474, 10, -3 }, { 4542, 10, -4 }, { -311, 10, -3 }, { 10274, 10, -4 }, { 28791, 10, -4 }, { 31855, 10, -4 }, { 28084, 10, -4 }, { 22387, 10, -4 }, { 1892, 10, -3 }, { 16033, 10, -4 }, { 40213, 10, -4 } }, y { { -3953, 10, -4 }, { -1081, 10, -3 }, { -4957, 10, -4 }, { -7618, 10, -4 }, { -14494, 10, -4 }, { 11847, 10, -4 }, { -25225, 10, -4 }, { -9774, 10, -4 }, { 8521, 10, -4 }, { 17632, 10, -4 }, { 13951, 10, -4 }, { 32622, 10, -4 }, { 28891, 10, -4 }, { 35541, 10, -4 }, { -1326, 10, -3 }, { -15563, 10, -4 }, { -18129, 10, -4 }, { -22935, 10, -4 }, { -27904, 10, -4 }, { -25501, 10, -4 }, { -35828, 10, -4 }, { -20977, 10, -4 }, { -25446, 10, -4 }, { 10486, 10, -4 }, { -2375, 10, -4 }, { 15655, 10, -4 }, { 18036, 10, -4 }, { 28485, 10, -4 }, { 3083, 10, -3 }, { 36058, 10, -4 }, { -3804, 10, -4 }, { 12836, 10, -4 }, { 16137, 10, -4 }, { 9168, 10, -4 }, { 9762, 10, -4 }, { 3685, 10, -3 }, { 37573, 10, -4 }, { 33643, 10, -4 }, { 30469, 10, -4 }, { 31844, 10, -4 }, { 46363, 10, -4 }, { -11406, 10, -4 }, { -1637, 10, -3 }, { -29293, 10, -4 }, { -30601, 10, -4 }, { -44926, 10, -4 }, { -3896, 10, -3 }, { -2985, 10, -3 }, { -31467, 10, -4 }, { -31625, 10, -4 }, { 14285, 10, -4 }, { 32803, 10, -4 }, { 36689, 10, -4 }, { 46027, 10, -4 }, { -9507, 10, -4 } }, z { { -101, 10, -2 }, { -18807, 10, -4 }, { -23963, 10, -4 }, { -5901, 10, -4 }, { -23788, 10, -4 }, { -4422, 10, -4 }, { -2844, 10, -4 }, { 7426, 10, -4 }, { 2147, 10, -3 }, { -9163, 10, -4 }, { 10211, 10, -4 }, { -6359, 10, -4 }, { 13283, 10, -4 }, { 8434, 10, -4 }, { -459, 10, -4 }, { -5424, 10, -4 }, { 11912, 10, -4 }, { 2187, 10, -4 }, { 14661, 10, -4 }, { 19523, 10, -4 }, { 23027, 10, -4 }, { -15064, 10, -4 }, { -16976, 10, -4 }, { -236, 10, -3 }, { -3267, 10, -4 }, { 10603, 10, -4 }, { -1365, 10, -3 }, { 11885, 10, -4 }, { -12076, 10, -4 }, { 708, 10, -4 }, { 19292, 10, -4 }, { -4075, 10, -4 }, { -19946, 10, -4 }, { 15956, 10, -4 }, { 13326, 10, -4 }, { -9497, 10, -4 }, { -12289, 10, -4 }, { 8386, 10, -4 }, { 24065, 10, -4 }, { 14302, 10, -4 }, { 10049, 10, -4 }, { -1509, 10, -3 }, { 1589, 10, -3 }, { 29222, 10, -4 }, { 315, 10, -3 }, { 17777, 10, -4 }, { 32486, 10, -4 }, { 2553, 10, -3 }, { -26099, 10, -4 }, { -87, 10, -2 }, { -2378, 10, -3 }, { 21781, 10, -4 }, { -20767, 10, -4 }, { 2026, 10, -4 }, { 28086, 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 "004DFB7F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704845, 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 { 50797, 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 { "11221954 11 18412268354050140631", "12107698 1 18272368620973472047", "12156800 1 15743128123085900601", "12422481 6 17696444336150768714", "12633257 1 18259982643702688596", "12788726 201 18269842063449097289", "13122387 1 17978230456744137285", "1361 2 17625249094109521311", "14251757 17 17774718636981205434", "14251764 38 18413108372465074809", "14466204 15 18337101264452733178", "14725015 67 18335967727830099217", "17921350 177 18188507799728770216", "19315092 285 16158738063908625746", "19930381 70 17912356830112975743", "20567600 299 17845936217305224748", "20764821 26 18191608392027052792", "21133410 62 17472731047385633401", "22749437 52 18339917207629806577", "23536364 44 17695396639071469932", "3052486 1 18118125762743122486", "3298306 158 17974569100752489369", "35225 105 16951146073871885891", "354706 35 17977930612318824797", "392239 28 18262535736189711115", "469060 322 17604162419904996997", "5081480 168 17342978916909480502", "508706 21 18337962190172020719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60813, 10, -2 }, { 841, 10, -2 }, { 52, 10, -1 }, { 231, 10, -2 }, { 166, 10, -2 }, { 202, 10, -2 }, { -7, 10, -2 }, { 192, 10, -2 }, { 46, 10, -2 }, { 72, 10, -2 }, { -146, 10, -2 }, { -8, 10, -1 }, { -118, 10, -2 }, { 8, 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 { 1282394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3418, 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 { 2, 91, 79, 249, 335, 271, 270, 198, 37, 176, 211, 324, 342, 276, 84, 344, 213, 236, 322, 189, 136, 223, 116, 187, 108, 19, 365, 93, 209, 90, 137, 139, 201, 119, 68, 289, 325, 161, 192, 125, 86, 31, 39, 152, 193, 352, 315, 168, 60, 363, 251, 24, 265, 269, 26, 199, 237, 282, 114, 337, 118, 82, 183, 258, 255, 185, 178, 334, 347, 208, 225, 180, 314, 131, 204, 38, 177, 306, 5, 371, 226, 220, 167, 134, 121, 88, 73, 162, 103, 311, 71, 293, 48, 120, 285, 300, 94, 98, 110, 338, 349, 140, 124, 221, 333, 264, 304, 149, 290, 170, 301, 169, 172, 239, 318, 148, 77, 156, 287, 151, 272, 18, 210, 154, 15, 242, 370, 228, 294, 104, 61, 267, 305, 96, 234, 184, 281, 112, 280, 366, 47, 128, 345, 158, 362, 117, 44, 243, 99, 129, 361, 360, 33, 66, 138, 74, 12, 196, 219, 115, 346, 69, 230, 266, 101, 80, 141, 127, 163, 133, 13, 277, 273, 216, 59, 25, 145, 4, 275, 9, 303, 296, 165, 27, 11, 353, 166, 232, 348, 257, 34, 297, 202, 203, 100, 191, 327, 248, 32, 332, 179, 343, 41, 207, 92, 368, 190, 341, 319, 263, 62, 328, 240, 182, 313, 1, 194, 107, 197, 102, 200, 50, 205, 155, 329, 214, 72, 261, 224, 186, 143, 330, 160, 28, 75, 16, 46, 218, 331, 54, 326, 259, 7, 241, 307, 3, 302, 29, 254, 206, 336, 288, 76, 126, 340, 299, 355, 57, 123, 174, 310, 49, 65, 130, 144, 70, 89, 105, 229, 157, 153, 283, 8, 291, 367, 235, 106, 146, 52, 109, 252, 181, 10, 20, 244, 262, 364, 357, 268, 238, 159, 85, 135, 350, 227, 298, 253, 122, 51, 323, 339, 212, 23, 316, 97, 217, 278, 40, 321, 6, 150, 87, 53, 55, 222, 36, 233, 67, 215, 320, 356, 64, 56, 83, 175, 250, 317, 245, 164, 58, 369, 246, 95, 260, 312, 45, 22, 173, 42, 295, 63, 358, 308, 354, 142, 351, 359, 231, 43, 111, 286, 35, 292, 284, 247, 147, 309, 81, 274, 256, 30, 171, 113, 14, 279, 17, 195, 21, 188, 78, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "11 0.36", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.14", "2 -0.33", "20 -0.15", "21 0.14", "22 0.57", "23 0.29", "25 0.41", "26 0.31", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.47", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.85", "7 -0.55", "8 -0.62", "9 -0.62" } }, { 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 { 82, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 8 9 31 cation", "6 15 16 17 18 19 20 rings", "6 24 26 27 28 29 30 rings", "6 6 10 11 12 13 14 rings", "6 8 9 24 25 26 31 rings" } } }, count { heavy-atom 31, 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 } } }