60183964 -OEChem-05052414293D 78 82 0 1 0 0 0 0 0999 V2000 0.9758 -0.9841 1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.2433 -2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 4.5210 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 -1.2232 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -0.1383 1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 1.8275 -0.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 1.8082 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.7706 0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 0.7302 1.4794 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3350 -0.7170 1.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2729 1.7884 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 2.3196 -1.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3614 -1.7387 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 0.8946 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 0.9334 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 1.3394 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -0.3263 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -0.2046 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -2.2352 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -1.5196 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 1.1435 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -2.4126 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 3.5081 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.1954 -2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 3.2456 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 -1.1122 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -1.7721 -2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 1.6328 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -3.5438 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -2.7108 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -0.9657 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 -0.6383 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 0.7142 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -2.8974 -2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -3.7822 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7690 -0.4566 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 0.7790 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8490 -0.9276 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0131 1.5436 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0111 -0.1632 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 1.0724 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 0.9660 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -0.7612 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 2.7925 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 1.6082 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 2.6675 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -1.5294 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -2.7558 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.9474 3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 0.3492 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 0.5619 3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -3.0694 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -2.2881 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 3.2573 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 3.9295 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 0.8718 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.5319 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.3172 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 3.7354 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 3.5774 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 3.4949 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -2.1702 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.0922 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6727 2.6836 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -4.2534 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -3.7134 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -2.7590 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -2.4215 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1842 -1.3347 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 1.0618 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -3.0831 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -4.6609 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 5.2664 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 1.1510 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 -1.8895 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0768 2.5058 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8521 -0.5301 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9979 1.6676 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 73 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 60183964 > 1 > 1 39 46 68 64 34 35 87 50 43 75 45 30 33 17 77 57 67 37 26 79 20 52 27 82 32 83 76 55 81 80 24 5 63 44 73 31 11 47 59 25 21 40 36 88 8 86 18 6 15 38 14 16 66 61 13 29 9 42 69 65 74 19 78 58 23 49 3 62 7 71 85 70 60 10 54 84 4 56 28 41 51 53 12 72 2 22 48 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396559C00000001 > 131.3362 > 50.837 > 11421498 54 16772644673656026468 11828422 8 15939253509938333004 11828532 37 17168715266588167675 12422481 6 18336822086993134898 12977781 61 18049433743501100238 13150687 139 16917077680980490134 14117953 113 18342744013897387190 1454969 45 12967130531931550761 14725015 67 18191871119466904423 15183329 4 18271536342680214881 15238133 3 17168150035263456115 15274700 34 18047766068500375883 15444296 9 18409724037162434780 18365409 1 17487612155440978959 19319366 153 17418088797822937806 20465049 17 8502655909022718370 20511986 3 17988351658967662859 20587220 17 17632294532718520925 20715895 44 18412263951793324875 20775438 99 17690252947023859741 24771750 20 17840026574572299673 24893992 56 16660365901298385825 25223398 141 16153974760878837821 394071 54 18412270523736384943 4093350 32 18131350765906324199 513532 50 18408893914563569455 > 799.47 16.21 4.12 2.51 28.37 0.14 -0.63 -2.66 6.79 -2.64 -2.93 -1.62 0.09 2.25 > 1729.867 > 437 > 2 5 10 $$$$