Mercurial > repos > marpiech > norwich_tools
annotate test-data/smina/output @ 0:bc03dbb6eb37 draft
planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author | marpiech |
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date | Mon, 29 Aug 2016 03:38:13 -0400 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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2 OpenBabel08231616563D |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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4 39 43 0 0 0 0 0 0 0 0999 V2000 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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5 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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6 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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7 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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8 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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9 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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10 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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11 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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12 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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13 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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14 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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15 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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16 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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17 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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18 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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19 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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20 12.4540 98.7400 58.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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21 11.4690 98.4690 59.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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22 10.4280 99.4150 60.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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23 10.3390 100.6150 59.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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24 11.3000 100.8950 58.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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25 11.1400 102.2080 57.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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26 11.4840 97.2980 60.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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27 12.4920 96.3700 61.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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28 13.4670 96.2700 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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29 10.5850 97.1260 61.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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30 12.4000 95.3940 62.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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31 13.5350 94.5390 62.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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32 13.4140 93.5930 63.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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33 12.1620 93.4990 64.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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34 11.0550 94.3600 63.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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35 11.1660 95.2900 62.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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36 11.9490 92.5030 65.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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37 10.7450 91.6210 65.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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38 10.6520 90.7140 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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39 9.3850 89.8070 66.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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40 9.4160 88.9850 65.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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41 9.5010 89.8820 64.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
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42 8.2540 88.0800 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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43 10.7480 90.8010 64.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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44 1 2 2 0 0 0 0 |
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46 2 3 1 0 0 0 0 |
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47 3 4 2 0 0 0 0 |
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48 5 4 1 0 0 0 0 |
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49 5 7 1 0 0 0 0 |
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58 13 14 1 0 0 0 0 |
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59 13 15 1 0 0 0 0 |
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87 M END |
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88 > <minimizedAffinity> |
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89 -13.0918808 |
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90 |
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91 $$$$ |
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92 |
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93 OpenBabel08231616563D |
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95 39 43 0 0 0 0 0 0 0 0999 V2000 |
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96 7.3280 87.1680 59.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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97 6.4050 87.0330 58.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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98 5.6130 88.1170 58.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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99 5.6720 89.3570 59.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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182 $$$$ |
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417 10 11 1 0 0 0 0 |
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418 10 9 2 0 0 0 0 |
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419 11 12 2 0 0 0 0 |
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420 12 7 1 0 0 0 0 |
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421 13 9 1 0 0 0 0 |
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422 13 15 1 0 0 0 0 |
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423 14 13 1 0 0 0 0 |
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424 15 20 2 0 0 0 0 |
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425 16 17 2 0 0 0 0 |
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426 16 15 1 0 0 0 0 |
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427 17 18 1 0 0 0 0 |
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428 18 19 2 0 0 0 0 |
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429 20 19 1 0 0 0 0 |
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430 20 21 1 0 0 0 0 |
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431 22 17 1 0 0 0 0 |
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432 23 24 2 0 0 0 0 |
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433 23 22 1 0 0 0 0 |
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434 25 22 1 0 0 0 0 |
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435 26 23 1 0 0 0 0 |
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436 27 26 1 0 0 0 0 |
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437 28 27 2 0 0 0 0 |
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438 29 30 2 0 0 0 0 |
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439 29 28 1 0 0 0 0 |
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440 30 31 1 0 0 0 0 |
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441 31 26 2 0 0 0 0 |
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442 32 29 1 0 0 0 0 |
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443 33 32 1 0 0 0 0 |
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444 34 33 1 0 0 0 0 |
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445 35 34 1 0 0 0 0 |
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446 36 37 1 0 0 0 0 |
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447 36 35 1 0 0 0 0 |
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448 37 39 1 0 0 0 0 |
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449 38 36 1 0 0 0 0 |
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450 39 33 1 0 0 0 0 |
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451 M END |
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452 > <minimizedAffinity> |
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453 -10.4937725 |
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454 |
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455 $$$$ |