49795380 -OEChem-03292404173D 61 64 0 0 0 0 0 0 0999 V2000 4.6145 -2.6227 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 5.8539 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 1.3046 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.6189 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -3.1519 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -0.9209 1.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -0.9445 0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.5405 1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -2.8402 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2416 -1.8600 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 0.7374 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.3479 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -3.0442 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -0.7201 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 0.5147 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -3.7625 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.0795 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 -2.4882 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -2.6869 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 -3.7990 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -0.2377 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 0.8213 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -3.4415 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.9977 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -2.1062 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 3.1045 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 2.3232 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 4.3729 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 3.5916 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 4.6163 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 2.8440 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 0.7546 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1882 0.0987 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 6.0334 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -0.2982 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 1.4340 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -4.8384 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -1.9403 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -4.2380 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 0.2217 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -0.9759 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 0.3829 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 1.5122 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6013 -1.8784 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -3.6040 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -4.5839 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 2.9478 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 1.5629 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -0.5130 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 5.1661 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 3.7137 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 3.3940 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 2.7500 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 3.4625 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 0.5286 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9733 1.3014 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 -0.1878 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 -0.3101 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 5.8849 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 5.4055 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 7.0747 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 33 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 49 1 0 0 0 0 8 22 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 49795380 > 1 > 1 8 11 53 52 19 51 44 40 57 43 39 20 56 47 42 10 46 26 4 17 41 9 45 54 35 31 21 38 37 6 27 32 25 12 28 36 33 2 14 13 16 23 48 34 49 50 29 24 22 55 5 30 3 18 15 7 > 48 1 -0.57 10 0.14 11 -0.03 12 -0.18 13 0.05 14 0.15 15 -0.15 16 0.08 17 0.03 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 0.3 22 0.27 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.27 32 0.27 33 0.57 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 58 0.06 6 -0.54 7 -0.73 8 -0.81 9 -0.2 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 3 4 5 10 cation 5 4 5 9 10 16 rings 6 13 18 19 20 23 24 rings 6 17 26 27 28 29 30 rings 6 4 10 11 12 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7D13400000001 > 108.7159 > 55.935 > 10256941 240 17463958069560284044 12107183 9 18265060317771822409 12788726 201 17827109266892248303 14394314 77 18119249708314310116 14725015 67 18120096078626860883 14747282 140 17979058707207377980 15160629 57 17897171431856597029 15351339 4 15527690072901647816 15840311 113 17557446292844543137 15961568 22 18410290358823847894 16067690 210 18186789293198527250 16110190 28 18337952423548609624 17627616 140 16895947540957642414 19611394 137 17753898521396264402 21033648 144 18343013376724191694 21049683 118 16740870776325868961 21796203 349 17827949499971223272 24771293 8 18343023290230728427 25019877 29 16986599916800171206 474144 1 17751089213605325124 50080093 196 17254532312229102720 5047190 48 18412263943461748892 50677037 204 17693073577334735176 508706 21 17833553392477614647 5252454 2 17917415562964760394 6608658 132 18125140883347279094 9982175 69 17685468989523381900 > 657.19 12.47 8.68 1.63 11.87 9.77 -0.27 2.68 10.62 1.03 -6.09 0.57 -0.49 2.6 > 1428.839 > 359.9 > 2 5 10 $$$$