71298181 -OEChem-03192407053D 72 74 0 1 0 0 0 0 0999 V2000 0.4416 -1.6034 -0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -0.8080 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -0.4339 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 0.7120 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 1.7797 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 0.5139 0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -2.2091 -2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -2.2486 1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 -0.6069 0.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -0.8726 -2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 1.8490 0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 -1.5462 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -4.1480 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 2.3073 -2.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 2.0584 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 2.5212 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 1.7162 1.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.6009 0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9607 0.5819 0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4638 0.7326 0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2036 -0.6097 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8176 -1.8606 0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4459 -1.3245 0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0376 -0.6158 0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4437 -1.6898 -0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2978 -0.8687 0.9191 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5528 -0.5308 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2652 -0.4679 -1.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4503 0.8641 -0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1440 -0.6183 1.3593 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1420 0.9866 -1.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4560 -3.0333 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 0.1957 -0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9403 2.3837 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 1.4959 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 2.5253 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 3.4734 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -0.3560 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.4692 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 1.1042 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -0.9302 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -2.1700 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 -2.2581 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -1.3382 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 -2.4849 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -0.3008 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6963 -1.2788 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 0.2371 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3192 1.0607 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -0.2287 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 0.2544 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -2.7995 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -3.3060 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -0.4687 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 1.7712 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 1.8861 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 3.0809 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 2.7732 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 2.2203 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 1.3246 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -2.9807 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 -2.7762 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4718 -0.3781 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 -1.5008 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 1.7929 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -1.2247 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -4.8808 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 4.2159 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 3.9834 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 2.9231 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 3.2068 -3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5764 2.8869 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 56 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 25 1 0 0 0 0 7 61 1 0 0 0 0 8 26 1 0 0 0 0 8 62 1 0 0 0 0 9 27 1 0 0 0 0 9 63 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 29 1 0 0 0 0 11 65 1 0 0 0 0 12 30 1 0 0 0 0 12 66 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 71 1 0 0 0 0 15 35 1 0 0 0 0 15 72 1 0 0 0 0 16 36 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 32 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 34 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 71298181 > 1.2 > 1 14 23 25 20 21 22 26 19 9 13 12 16 4 5 8 17 24 7 11 10 15 27 18 2 6 3 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 55 0.37 56 0.4 6 -0.56 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 8 -0.68 9 -0.68 > 12.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 18 19 20 21 22 rings 6 4 24 26 27 29 31 rings 6 6 23 25 28 30 33 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC8500000001 > 101.064 > 152.48 > 10816530 90 18338524144474283988 12107698 1 17167865279195391541 12403259 415 18408035226336963609 13533116 47 17275106132904223888 13782708 43 18408886270049316107 14040221 97 18194683898719884028 14840074 17 17060337409642924765 15183329 4 17676211255855748757 15419008 47 18334576850153897749 18608769 82 18261110815837108953 19319366 153 17894623743525260146 21033648 29 18337941372550271105 21859007 373 18261660519937868349 23559900 14 18059855120957112474 23569943 247 16843899550690964630 23576562 1 18265615562352513085 24771750 20 17978802533967721828 3178227 256 18411428306324875035 350125 39 18410573985489574729 3633792 109 18202287996171269649 394071 54 17917430964785633576 59755656 215 18412260666591853224 > 662.55 19.16 3.44 1.69 6.77 0.11 -0.77 -3.81 -1.85 -0.63 -0.17 -0.33 -0.44 3.12 > 1366.248 > 370.3 > 2 5 10 $$$$