PC-Compounds ::= { { id { id cid 60158803 }, 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, 56, 57, 58, 59 }, element { cl, s, o, o, o, o, o, o, n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 3, 4, 9, 16, 20, 29, 20, 31, 32, 32, 14, 18, 15, 17, 19, 13, 23, 28, 13, 22, 15, 20, 34, 35, 36, 17, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 24, 25, 23, 45, 26, 46, 27, 47, 30, 48, 30, 49, 31, 50, 51, 52, 53, 54, 55, 56, 33, 57, 58, 59 }, order { single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 20, below 34, parity any, type tetrahedral } }, 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, 56, 57, 58, 59 }, conformers { { x { { -57867, 10, -4 }, { -18208, 10, -4 }, { -17092, 10, -4 }, { -30366, 10, -4 }, { -1598, 10, -4 }, { -22476, 10, -4 }, { 28747, 10, -4 }, { 14065, 10, -4 }, { -14599, 10, -4 }, { 14339, 10, -4 }, { 44481, 10, -4 }, { 43116, 10, -4 }, { 48328, 10, -4 }, { -3563, 10, -4 }, { 7829, 10, -4 }, { -4752, 10, -4 }, { 8825, 10, -4 }, { -1681, 10, -3 }, { 28765, 10, -4 }, { -10545, 10, -4 }, { -27074, 10, -4 }, { 35979, 10, -4 }, { 36721, 10, -4 }, { -40545, 10, -4 }, { -23127, 10, -4 }, { -50068, 10, -4 }, { -32649, 10, -4 }, { 48522, 10, -4 }, { -6969, 10, -4 }, { -46119, 10, -4 }, { 36614, 10, -4 }, { 17684, 10, -4 }, { 10411, 10, -4 }, { 699, 10, -4 }, { 4755, 10, -4 }, { 15114, 10, -4 }, { -754, 10, -3 }, { -4442, 10, -4 }, { 15509, 10, -4 }, { 8531, 10, -4 }, { -7382, 10, -4 }, { -20116, 10, -4 }, { 30823, 10, -4 }, { 33363, 10, -4 }, { 32618, 10, -4 }, { -43759, 10, -4 }, { -12668, 10, -4 }, { -60529, 10, -4 }, { -29422, 10, -4 }, { 54545, 10, -4 }, { 54877, 10, -4 }, { 1161, 10, -4 }, { -14653, 10, -4 }, { -1106, 10, -3 }, { 40318, 10, -4 }, { 30428, 10, -4 }, { 7638, 10, -4 }, { 1265, 10, -4 }, { 1672, 10, -3 } }, y { { -36073, 10, -4 }, { 31255, 10, -4 }, { 3961, 10, -3 }, { 31653, 10, -4 }, { 5253, 10, -4 }, { 11561, 10, -4 }, { -30402, 10, -4 }, { -43533, 10, -4 }, { 15001, 10, -4 }, { 24548, 10, -4 }, { -6347, 10, -4 }, { 10287, 10, -4 }, { -1839, 10, -4 }, { 11337, 10, -4 }, { 21406, 10, -4 }, { 35083, 10, -4 }, { 36827, 10, -4 }, { 4707, 10, -4 }, { 26343, 10, -4 }, { 9498, 10, -4 }, { -5486, 10, -4 }, { 13239, 10, -4 }, { 274, 10, -3 }, { -3394, 10, -4 }, { -1704, 10, -3 }, { -12857, 10, -4 }, { -26502, 10, -4 }, { -19382, 10, -4 }, { 3078, 10, -4 }, { -2441, 10, -3 }, { -28289, 10, -4 }, { -38269, 10, -4 }, { -39605, 10, -4 }, { 1625, 10, -4 }, { 30481, 10, -4 }, { 16811, 10, -4 }, { 44524, 10, -4 }, { 27483, 10, -4 }, { 40213, 10, -4 }, { 45009, 10, -4 }, { -199, 10, -4 }, { 9406, 10, -4 }, { 32868, 10, -4 }, { 31202, 10, -4 }, { 1081, 10, -4 }, { 5561, 10, -4 }, { -18821, 10, -4 }, { -11093, 10, -4 }, { -35458, 10, -4 }, { -24001, 10, -4 }, { -17892, 10, -4 }, { -271, 10, -4 }, { -4705, 10, -4 }, { 124, 10, -2 }, { -37946, 10, -4 }, { -2375, 10, -3 }, { -29709, 10, -4 }, { -45407, 10, -4 }, { -44818, 10, -4 } }, z { { 2777, 10, -4 }, { -6903, 10, -4 }, { 4894, 10, -4 }, { -14833, 10, -4 }, { 287, 10, -2 }, { 21085, 10, -4 }, { -278, 10, -4 }, { -12348, 10, -4 }, { -3067, 10, -4 }, { -5226, 10, -4 }, { -3946, 10, -4 }, { 9627, 10, -4 }, { 8104, 10, -4 }, { 6217, 10, -4 }, { 761, 10, -3 }, { -17897, 10, -4 }, { -11237, 10, -4 }, { -13583, 10, -4 }, { -3118, 10, -4 }, { 19328, 10, -4 }, { -9504, 10, -4 }, { -1655, 10, -4 }, { -1046, 10, -3 }, { -1246, 10, -3 }, { -2757, 10, -4 }, { -8673, 10, -4 }, { 103, 10, -3 }, { -8564, 10, -4 }, { 41787, 10, -4 }, { -1928, 10, -4 }, { -11934, 10, -4 }, { -1912, 10, -4 }, { 11123, 10, -4 }, { 3417, 10, -4 }, { 12959, 10, -4 }, { 14435, 10, -4 }, { -22732, 10, -4 }, { -25766, 10, -4 }, { -19267, 10, -4 }, { -3923, 10, -4 }, { -16321, 10, -4 }, { -22927, 10, -4 }, { 547, 10, -3 }, { -11833, 10, -4 }, { -20321, 10, -4 }, { -17707, 10, -4 }, { -422, 10, -4 }, { -11039, 10, -4 }, { 6278, 10, -4 }, { -655, 10, -4 }, { -17355, 10, -4 }, { 48283, 10, -4 }, { 41476, 10, -4 }, { 45796, 10, -4 }, { -15572, 10, -4 }, { -19767, 10, -4 }, { 14852, 10, -4 }, { 9599, 10, -4 }, { 18363, 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 "0395F35300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628489, 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 { 40617, 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 { "107951 10 16739479927912318404", "12422481 6 18199770101838075937", "12539773 59 17559107671055121078", "13383661 66 18129399205697583430", "13560911 43 18261389001228015522", "1361 2 18119813770294054206", "14725015 67 18335971047977410954", "17909252 39 18265049317695737321", "17974551 9 14472478253918721396", "17980427 23 13110693817210919817", "19930381 70 18335416915116548999", "20764821 26 18118694223171480022", "20775438 99 17762862551633344319", "20775530 9 18272929419179842038", "23559900 14 18122331640007937431", "3027735 51 18411419492482004563", "345986 75 17346329235960320931", "4394409 98 16455981780891392982", "46194498 28 17679858495092144549", "463206 1 18050567344542714910", "469060 322 18336838536638633994", "5309563 4 18410012173428102551", "66674814 147 18338233902720158106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62472, 10, -2 }, { 977, 10, -2 }, { 631, 10, -2 }, { 225, 10, -2 }, { 262, 10, -2 }, { 17, 10, -1 }, { 301, 10, -2 }, { 874, 10, -2 }, { -247, 10, -2 }, { -73, 10, -2 }, { -204, 10, -2 }, { 58, 10, -2 }, { -83, 10, -2 }, { 81, 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 { 1276391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 193, 314, 94, 111, 318, 188, 76, 261, 327, 312, 218, 44, 35, 225, 296, 98, 301, 72, 25, 203, 307, 255, 241, 75, 19, 283, 264, 97, 69, 240, 335, 279, 67, 51, 232, 159, 217, 165, 146, 343, 194, 215, 310, 162, 22, 288, 55, 108, 13, 253, 235, 252, 231, 305, 182, 100, 189, 198, 256, 120, 249, 168, 292, 131, 321, 323, 313, 197, 195, 228, 244, 281, 68, 342, 161, 233, 91, 82, 57, 28, 291, 140, 143, 74, 169, 278, 284, 270, 248, 266, 258, 14, 154, 34, 148, 229, 221, 319, 46, 71, 29, 201, 43, 336, 65, 7, 173, 242, 333, 61, 133, 37, 297, 107, 117, 106, 181, 127, 171, 166, 311, 295, 251, 337, 219, 212, 112, 11, 115, 257, 152, 250, 300, 16, 77, 206, 129, 260, 306, 84, 289, 93, 320, 184, 174, 213, 50, 237, 185, 309, 338, 63, 263, 121, 142, 136, 226, 175, 191, 334, 83, 62, 126, 167, 10, 105, 204, 277, 190, 282, 33, 157, 325, 124, 273, 340, 87, 110, 141, 96, 132, 178, 66, 135, 118, 209, 330, 285, 254, 99, 18, 214, 332, 172, 265, 211, 9, 199, 222, 113, 196, 186, 27, 317, 247, 119, 269, 160, 304, 262, 329, 322, 53, 158, 180, 302, 40, 149, 294, 276, 303, 85, 208, 287, 267, 331, 230, 30, 39, 151, 81, 20, 179, 138, 122, 64, 280, 245, 176, 316, 45, 26, 130, 41, 271, 128, 341, 153, 239, 236, 56, 48, 183, 150, 326, 123, 155, 163, 315, 109, 308, 78, 134, 259, 116, 324, 21, 125, 147, 86, 8, 102, 24, 299, 42, 49, 144, 274, 216, 286, 95, 5, 192, 234, 200, 88, 73, 103, 47, 156, 328, 92, 207, 80, 170, 58, 139, 220, 145, 79, 164, 90, 60, 187, 298, 272, 23, 238, 54, 246, 2, 205, 223, 89, 104, 227, 59, 137, 101, 36, 31, 293, 3, 70, 290, 114, 17, 224, 32, 243, 6, 275, 52, 268, 4, 202, 210, 15, 339, 38, 177, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.81", "11 0.31", "12 -0.23", "13 -0.42", "14 0.42", "15 0.27", "16 0.11", "17 0.27", "18 0.5", "19 0.45", "2 1.33", "20 0.66", "21 -0.14", "22 0.05", "23 -0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.26", "29 0.28", "3 -0.65", "30 0.18", "31 0.28", "32 0.66", "33 0.06", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.85" } }, { 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 { 112, 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 { "8", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "5 11 12 13 22 23 rings", "6 21 24 25 26 27 30 rings", "7 2 9 10 14 15 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }