FILEID collect Tue Oct 17 1 4.00 04/27/09 10:31:58 2009src0459 SITEID Southampton TITLE /diska/2009src0459 CHEM C10H13N3O CELL 5.4433 6.1440 15.5205 87.6958 84.4201 70.4538 486.815 CELLSD 0.0002 0.0003 0.0007 0.0029 0.0027 0.0023 0.038 ORT1 1.8971164e-01 -3.1542457e-02 6.4235530e-03 ORT2 -1.5359727e-03 1.3363278e-01 -3.9140335e-02 ORT3 -4.7017546e-02 1.0433829e-01 5.1186658e-02 SOURCE MO 0.71073 0.70930 0.71359 2.00000 0.00 0.00 LIMITS -45.00 60.00 -210.00 210.00 -360.00 360.00 -100.00 100.00 -360.00 360.00 MORPH Block DNSMET ? CCOLOR Colourless CSIZE 0.09 x 0.06 x 0.04 ADPAR 304.9465 284.8106 3.0000 512 ADCOR -0.5494 0.3402 0.0000 -0.0666 -0.4194 0.0467 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 240.45 61.76 178.32 4.24 0.165359 0.065991 0.674673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.60 75.28 106.05 2.19 0.135831 0.116142 0.626406 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.11 51.99 107.00 3.44 0.169139 0.102855 0.687557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 287.67 71.93 6330.52 27.34 0.128263 0.176549 0.615937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.68 72.58 211.00 5.96 0.106913 0.404762 0.531043 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.48 82.74 100.50 2.80 0.096273 0.416858 0.499332 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.62 117.72 737.62 8.19 0.230008 -0.295860 0.619850 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.93 162.80 167.00 4.39 0.060509 0.009232 0.410598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.92 94.08 10501 47.97 0.086943 0.467299 0.447525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.44 105.03 3616.50 25.74 0.080706 0.510197 0.398593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.47 96.53 5934.69 27.92 0.084797 0.469415 0.439906 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.05 122.90 621.06 11.13 0.077965 0.585781 0.313928 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.00 150.13 166.50 4.84 0.085805 0.680590 0.190565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 598.27 132.95 326.71 7.98 0.157587 0.852035 0.153406 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.25 137.52 485.80 9.21 0.166508 0.873625 0.129343 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.80 178.40 407.00 10.27 0.320175 -0.556250 0.511369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.05 243.39 1408.00 14.20 0.046433 -0.159050 0.198509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.34 248.71 1128.00 12.12 0.048917 -0.175095 0.185511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.76 221.67 2122.32 11.69 0.013461 0.021567 0.213074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.74 228.92 2241.50 22.34 0.071390 0.676449 -0.048438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.64 231.46 963.00 15.51 0.056742 0.634801 -0.040433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.78 299.15 471.50 7.67 0.121798 -0.399161 0.090559 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.79 284.72 432.41 7.95 0.121458 -0.389765 0.135858 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.07 291.22 297.00 6.38 0.120987 -0.393161 0.115153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.92 306.71 86935 171 0.047066 -0.212700 -0.003061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.64 318.90 46104 140 0.036899 -0.172866 -0.059572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.42 318.46 4095.29 11.99 0.049142 -0.217325 -0.042148 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.35 325.69 2461.50 11.37 0.035810 -0.163438 -0.086407 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.42 321.35 2787.50 13.50 0.046320 -0.206348 -0.056097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.82 325.26 310.50 3.42 0.044627 -0.197957 -0.072626 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.91 304.32 710.50 10.15 -0.006139 0.087248 -0.097686 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.93 275.39 454.00 9.82 0.023083 0.488845 -0.130749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.11 312.23 788.60 13.03 0.064615 0.570417 -0.273547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.69 363.66 875.00 16.52 0.329751 -0.724281 0.023708 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.09 396.80 136.00 4.21 0.284758 -0.663314 -0.106731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.49 339.53 3982.00 25.18 0.026208 -0.096976 -0.157298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.49 379.97 947.00 16.27 0.084309 0.454533 -0.447115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.96 353.03 131.00 3.86 0.106586 0.599629 -0.402330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.52 480.03 424.00 10.66 0.320508 -0.645520 -0.345826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.17 415.90 128.50 3.89 0.211023 -0.530633 -0.230381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.15 433.20 7218.50 48.97 0.121434 0.371305 -0.575913 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.16 507.50 319.00 7.03 0.298830 -0.557071 -0.462336 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.77 561.92 10671 43.49 0.301595 -0.397314 -0.659597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.19 530.61 499.00 10.80 0.287469 -0.468971 -0.560168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.04 545.49 433.79 9.15 0.228693 -0.084198 -0.737919 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.25 509.44 394.80 8.82 0.182866 0.139546 -0.715079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.45 513.95 337.50 7.76 0.186881 0.111095 -0.719012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.38 522.36 249.60 2.76 0.195513 0.048578 -0.723268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.99 527.12 199.00 5.57 0.201529 0.031366 -0.729447 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.09 519.82 155.00 4.44 0.192734 0.070090 -0.722747 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.95 514.68 218.99 7.64 0.225533 0.375797 -0.764184 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 81.05 8.37 672.76 8.09 0.233169 0.355306 0.847282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.42 5.43 538.00 10.76 0.224929 0.355477 0.851623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.87 55.65 83.47 2.58 0.082463 0.220734 0.726130 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.04 74.83 166.10 5.88 0.194761 0.240138 0.705035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.84 67.24 132.25 4.10 0.100803 0.211420 0.703388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.82 17.63 198.73 5.05 0.002508 0.246345 0.790525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.34 8.13 213.00 4.91 -0.110066 0.226793 0.782226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 326.85 40.02 403.49 8.24 -0.304570 0.150112 0.650349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.94 42.23 176.00 5.07 -0.189839 0.163658 0.684139 0.000 0.000 0.000 0.000 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590.00 6.85 -0.190231 0.000550 -0.200328 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.02 303.10 4432.21 35.85 -0.563145 0.056686 -0.243076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.83 267.76 835.50 14.40 -0.573314 0.044194 -0.134196 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 63.87 363.79 160.00 4.49 0.657468 0.275177 -0.010309 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.05 357.35 1599.50 23.10 0.529412 0.189045 -0.049484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.60 392.68 8700.00 49.95 0.370741 0.126464 -0.230272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.30 337.79 1697.50 19.19 0.169448 0.040515 -0.125870 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.00 400.88 172.50 5.29 -0.516771 0.124674 -0.517650 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 62.77 471.18 168.00 4.78 0.704594 0.351884 -0.287995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 300.79 463.75 3337.67 26.37 0.168891 0.136649 -0.516706 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.02 422.78 282.26 6.41 0.067123 0.081285 -0.434584 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 528.11 464.74 514.32 9.59 -0.415843 0.170656 -0.660977 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.27 417.68 187.00 5.18 -0.340819 0.097208 -0.528393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.25 458.87 145.50 4.74 -0.460250 0.175400 -0.653478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.42 506.27 2626.00 20.30 0.692824 0.371710 -0.380648 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.88 510.89 86.50 2.13 0.680621 0.368173 -0.399012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.05 516.76 122.50 3.84 0.668833 0.366435 -0.419743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.77 536.20 497.50 10.11 0.524264 0.314845 -0.544895 0.000 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77.61 222.29 312.00 8.40 0.504767 0.232658 0.374119 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.69 196.06 200.50 5.85 0.264460 0.121852 0.387653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.03 175.90 36196 124 -0.201830 0.019342 0.304114 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.65 225.37 825.00 12.05 0.017068 0.018989 0.213340 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.98 219.98 1395.50 19.47 -0.380280 0.001091 0.092744 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.63 171.12 708.02 14.34 -0.770980 0.111192 0.086541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.03 289.81 7982.78 35.57 0.517482 0.192566 0.165203 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.99 258.28 40766 103 0.178394 0.045926 0.153539 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 257.95 332.34 22527 83.10 0.182025 0.042118 -0.102748 0.000 0.000 0.000 0.000 REF1K 0 0 0 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78.40 510.51 3843.00 28.44 0.684563 0.370759 -0.395687 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.95 517.64 147.50 3.60 0.728865 0.405719 -0.383029 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.51 538.48 795.00 11.00 0.514497 0.313779 -0.554885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.47 516.76 180.00 4.97 0.514482 0.290102 -0.506208 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.10 516.26 184.00 5.93 0.480698 0.276177 -0.521823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.92 513.48 136.28 4.23 0.260937 0.210506 -0.609146 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.89 509.12 173.50 6.04 -0.193939 0.187297 -0.725077 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.35 78.97 152.53 3.71 -0.212466 0.144183 0.684904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.20 59.34 295.54 7.30 -0.229699 0.118723 0.725420 0.000 0.000 0.000 0.000 REF1K 0 0 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