PC-Compounds ::= { { id { id cid 3722386 }, 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 }, element { s, s, s, s, o, o, o, o, n, 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, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 19, 19 }, aid2 { 5, 6, 11, 13, 7, 8, 14, 16, 18, 19, 18, 10, 18, 27, 11, 12, 20, 21, 22, 13, 23, 24, 25, 26, 15, 28, 29, 17, 19, 17, 30, 31, 32, 33, 34 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 12, below 20, 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 }, conformers { { x { { -42723, 10, -4 }, { 51199, 10, -4 }, { 6104, 10, -4 }, { -10672, 10, -4 }, { -33474, 10, -4 }, { -56516, 10, -4 }, { 57159, 10, -4 }, { 59157, 10, -4 }, { -19358, 10, -4 }, { -33394, 10, -4 }, { -42407, 10, -4 }, { -35927, 10, -4 }, { -35328, 10, -4 }, { 37967, 10, -4 }, { 25763, 10, -4 }, { 41558, 10, -4 }, { 27611, 10, -4 }, { -9217, 10, -4 }, { 12497, 10, -4 }, { -36101, 10, -4 }, { -52678, 10, -4 }, { -38893, 10, -4 }, { -45946, 10, -4 }, { -28746, 10, -4 }, { -2499, 10, -3 }, { -40878, 10, -4 }, { -16649, 10, -4 }, { 38033, 10, -4 }, { 39405, 10, -4 }, { 44491, 10, -4 }, { 43068, 10, -4 }, { 19349, 10, -4 }, { 13332, 10, -4 }, { 5457, 10, -4 } }, y { { 13992, 10, -4 }, { 3764, 10, -4 }, { -11978, 10, -4 }, { -34127, 10, -4 }, { 22902, 10, -4 }, { 17625, 10, -4 }, { -579, 10, -4 }, { 6025, 10, -4 }, { -9, 10, -1 }, { -10896, 10, -4 }, { -1909, 10, -4 }, { -6687, 10, -4 }, { 8559, 10, -4 }, { -746, 10, -3 }, { 1045, 10, -4 }, { 18405, 10, -4 }, { 13818, 10, -4 }, { -18419, 10, -4 }, { -5079, 10, -4 }, { -21375, 10, -4 }, { -5694, 10, -4 }, { -641, 10, -4 }, { -10005, 10, -4 }, { -11083, 10, -4 }, { 12123, 10, -4 }, { 12687, 10, -4 }, { 2, 10, -2 }, { -15761, 10, -4 }, { -11023, 10, -4 }, { 26263, 10, -4 }, { 21566, 10, -4 }, { 20729, 10, -4 }, { -12846, 10, -4 }, { 2445, 10, -4 } }, z { { 1504, 10, -4 }, { -146, 10, -4 }, { 9726, 10, -4 }, { -1719, 10, -4 }, { 8198, 10, -4 }, { -1002, 10, -4 }, { 12329, 10, -4 }, { -12045, 10, -4 }, { 4839, 10, -4 }, { 1196, 10, -4 }, { 972, 10, -3 }, { -13344, 10, -4 }, { -13827, 10, -4 }, { -4272, 10, -4 }, { -2973, 10, -4 }, { 3029, 10, -4 }, { 641, 10, -4 }, { 3868, 10, -4 }, { -572, 10, -3 }, { 2778, 10, -4 }, { 974, 10, -3 }, { 19988, 10, -4 }, { -16347, 10, -4 }, { -20339, 10, -4 }, { -14042, 10, -4 }, { -22275, 10, -4 }, { 8191, 10, -4 }, { 2826, 10, -4 }, { -14498, 10, -4 }, { -3958, 10, -4 }, { 13368, 10, -4 }, { 1835, 10, -4 }, { -13393, 10, -4 }, { -9451, 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 "0038CC9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 202382, 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 { 35557, 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 { "10803635 8 14117523108302422973", "11089746 13 18342728651020837314", "11405975 8 18263922301761477586", "12107183 9 18262790766889535794", "12596602 18 16081092605644066384", "12616971 3 14404914642839270938", "13103583 49 12396580681203734703", "13177829 73 18411415077503648208", "13544653 18 10231757798788971026", "13911882 115 11602811385840858744", "14123255 352 18408886226413431485", "14123255 52 18410575076374234051", "14251764 30 12396574092839992672", "14251764 38 18125431166816798824", "15183329 4 18412268298948847278", "15788980 27 17346604096887738558", "1741750 31 18408885156998671651", "193927 3 11527943499910780909", "19784866 240 9583224060165422073", "200 152 12031790270585016166", "20645477 56 18409737295542315515", "21033648 29 18411695525772282736", "21054139 6 12175629460527099972", "21315759 148 14273738421868490256", "21388113 180 17198804587314073880", "21421861 104 17677599896841322938", "23402539 116 18272366481778765908", "23402655 69 18202567254585853548", "23557571 272 18268720565714583767", "23559900 14 18202570583987887350", "2838139 119 18410565176421856309", "351380 180 18343300375022946448", "351380 3 10879989151357929045", "4214541 1 18409449227880131982", "5104073 3 17968089889351455224", "59682541 35 18188223052830966721", "59755656 520 18334293175984840671", "6328613 192 18261118530237144100", "9981440 41 18335986394064228603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37795, 10, -2 }, { 1366, 10, -2 }, { 26, 10, -1 }, { 113, 10, -2 }, { 886, 10, -2 }, { 124, 10, -2 }, { 13, 10, -2 }, { -761, 10, -2 }, { 48, 10, -2 }, { -225, 10, -2 }, { -18, 10, -2 }, { -25, 10, -2 }, { -2, 10, -2 }, { -15, 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 { 722938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2334, 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, 70, 122, 205, 349, 96, 330, 238, 243, 358, 246, 245, 88, 60, 183, 248, 95, 47, 276, 188, 163, 137, 344, 66, 85, 148, 272, 145, 126, 283, 133, 124, 348, 341, 50, 197, 227, 189, 128, 181, 48, 264, 4, 157, 54, 261, 251, 301, 155, 185, 90, 97, 38, 98, 319, 268, 134, 345, 282, 213, 192, 5, 350, 104, 76, 56, 202, 320, 223, 305, 239, 284, 237, 331, 16, 125, 334, 262, 201, 254, 7, 304, 187, 111, 309, 119, 217, 19, 23, 115, 177, 233, 22, 229, 199, 61, 69, 77, 235, 218, 286, 326, 211, 277, 99, 173, 269, 253, 100, 162, 297, 256, 259, 35, 274, 317, 178, 307, 354, 34, 228, 58, 318, 352, 250, 10, 105, 293, 83, 190, 224, 112, 80, 210, 182, 184, 314, 51, 226, 339, 219, 103, 86, 161, 72, 18, 291, 57, 236, 169, 110, 13, 289, 91, 343, 170, 87, 31, 266, 303, 92, 129, 20, 43, 11, 342, 41, 94, 323, 196, 59, 45, 263, 214, 311, 346, 24, 46, 179, 325, 113, 281, 356, 32, 265, 240, 206, 106, 357, 40, 89, 203, 160, 109, 193, 300, 313, 158, 302, 132, 130, 15, 290, 225, 25, 164, 174, 6, 267, 241, 204, 136, 53, 322, 198, 195, 141, 8, 74, 220, 315, 252, 324, 207, 138, 221, 310, 278, 171, 208, 64, 212, 168, 191, 49, 52, 28, 249, 68, 166, 298, 102, 230, 27, 3, 271, 147, 287, 78, 285, 351, 292, 338, 65, 33, 335, 146, 165, 42, 270, 154, 107, 153, 295, 232, 279, 139, 275, 39, 288, 30, 194, 120, 114, 108, 336, 75, 294, 81, 337, 359, 156, 280, 234, 2, 79, 186, 127, 82, 244, 29, 159, 116, 316, 222, 14, 71, 93, 215, 308, 12, 117, 149, 36, 26, 209, 333, 329, 121, 150, 258, 62, 44, 9, 306, 321, 347, 55, 143, 37, 360, 299, 247, 142, 135, 296, 260, 353, 200, 172, 67, 255, 273, 144, 361, 257, 340, 180, 73, 63, 355, 176, 17, 167, 152, 84, 175, 140, 216, 327, 328, 123, 21, 231, 101, 312, 151, 118, 131, 332, 242 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.09", "10 0.3", "11 0.11", "13 0.11", "14 0.24", "15 -0.28", "16 0.24", "17 -0.29", "18 0.58", "19 0.37", "2 1.09", "27 0.37", "3 -0.37", "32 0.15", "4 -0.38", "5 -0.65", "6 -0.65", "7 -0.65", "8 -0.65", "9 -0.73" } }, { 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 { 62, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 1 10 11 12 13 rings", "5 2 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 2 } } }