67986279 -OEChem-04252413153D 46 48 0 1 0 0 0 0 0999 V2000 5.4053 -2.5537 -0.3255 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 1.7036 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -0.2083 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -0.5574 -1.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 1.0092 0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 0.1612 -0.4039 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9532 0.3017 0.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6008 -0.8713 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 0.5391 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5352 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 -0.5146 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 0.0034 0.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5515 -1.4772 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -0.5370 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.6148 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 1.4327 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 0.7128 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.6161 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 1.7438 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 -0.9142 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 1.4458 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 0.1169 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 1.1323 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.6237 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 -0.8841 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -1.8913 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 1.5360 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 0.5231 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -2.0105 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -2.1570 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -1.5010 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8738 -0.2719 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -0.7998 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -2.4878 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -1.1366 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 0.3039 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 -1.0507 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -1.2661 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 2.3914 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 1.2380 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 1.5368 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.9819 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -1.4493 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 2.7839 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.2486 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8859 -0.1002 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 67986279 > 0.8 > 1 45 9 51 63 44 53 80 77 36 72 55 71 57 49 58 78 56 24 42 68 37 79 2 60 69 8 17 23 25 40 67 22 62 73 76 34 75 15 64 21 39 11 7 18 38 35 41 3 61 59 52 66 74 28 16 46 48 54 4 12 19 31 33 10 70 29 6 27 43 32 20 26 47 50 14 30 13 65 5 > 23 1 -0.18 10 0.3 11 0.27 12 0.43 15 0.57 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 3 -0.66 38 0.36 4 -0.9 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 6 0.3 8 0.27 > 5.2 > 8 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 17 18 19 20 21 22 rings 6 3 10 12 13 14 15 rings 6 4 6 7 8 9 11 rings > 22 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 040D636700000001 > 52.4627 > 40.596 > 10595046 47 18131350847094068732 10670039 82 16226608469008200638 10912923 1 17917997178523724760 11796584 16 17274823592517492502 12107183 9 17483130244970496266 12236239 1 18343022186107608937 12788726 201 17489039158213616488 12916748 109 17530683204012622124 12969540 114 17676195897089790107 13167823 11 18060418023492040974 13288520 33 17274821389842457565 13533116 47 18342459219069225106 13544592 145 18040721355460643634 13782708 43 15410036513644448127 15183329 4 18202003217921433950 15250474 111 17988914570387990862 15788980 27 17918276454202840619 17834072 33 18060419131319270428 17857418 61 17988921163077763534 19489759 90 16486978388399982041 200 152 17988927781943976962 20645477 56 17531247309401780356 20645477 70 18412827963384344590 21033648 29 17531231898764308333 21033650 10 17344100470204313808 21279426 13 18115583734345446348 21521239 73 18411409627159027207 220451 1 17988928889628853574 221357 26 18334856091826118756 2215653 11 18333736806142622550 23198884 109 18201723967727122585 23402539 116 18273496771453635701 23536379 177 18060420209503592401 23559900 14 18188213204122809548 23569914 152 17036092963660887951 23569943 247 18118966892980801794 3004659 81 17846503613035263318 34797466 226 15719688592681982574 3759504 43 15936408970140761115 404807 14 16979580260663765966 4073 2 18335986488453080402 59755656 215 17531243924593368594 59755656 520 18260831510278195723 7495541 125 16558744654695608793 9709674 26 18260554454849063266 > 433.81 14.75 1.82 1.34 3.59 0.36 -0.27 1.01 3.53 2.22 -0.08 -1.71 0.19 -0.83 > 899.648 > 246.8 > 2 5 10 $$$$