70537957 -OEChem-04252413183D 61 64 0 1 0 0 0 0 0999 V2000 -6.8592 4.1908 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.0715 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -1.7944 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -4.6218 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -4.3352 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 4.3268 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 2.5895 0.4076 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7488 0.5004 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 0.7912 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 3.2102 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9944 1.3716 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2192 2.3332 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 1.7068 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -0.6860 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 3.4327 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.6136 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 0.4892 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7600 3.6940 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 0.6338 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -1.9956 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -3.2274 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -3.1549 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -1.8454 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 1.7302 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.8024 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 2.0700 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -4.4748 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -4.3300 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 1.9095 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -5.6433 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -5.5710 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 3.1027 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 4.4799 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 0.7637 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 0.7560 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 2.0171 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5213 1.5855 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 2.3100 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 2.2891 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 4.1367 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 2.8561 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7716 3.6434 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7517 4.3942 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 -0.3891 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.6747 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 2.7970 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -0.0429 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 2.6198 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 2.6617 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 1.3165 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 1.3534 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -6.6155 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -6.4877 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 3.7280 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 2.5926 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 2.5022 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -3.7596 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -3.4318 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 5.0074 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 5.0881 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 5.2195 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 57 1 0 0 0 0 5 28 1 0 0 0 0 5 58 1 0 0 0 0 6 33 1 0 0 0 0 6 61 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 44 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 9 47 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 10 54 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 70537957 > 1 > 1 25 18 29 30 22 31 20 10 33 35 13 9 19 8 32 15 24 23 12 34 36 27 5 16 7 28 11 17 14 21 2 4 26 3 6 > 43 1 -0.56 10 -0.9 11 0.27 12 0.27 13 0.37 14 0.09 15 0.55 16 0.09 17 0.1 18 0.28 19 0.1 2 -0.57 20 0.4 21 0.09 22 0.09 23 0.4 24 -0.15 25 -0.15 26 0.37 27 0.08 28 0.08 29 0.27 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.28 4 -0.53 44 0.4 45 0.15 46 0.15 47 0.4 5 -0.53 52 0.15 53 0.15 54 0.36 57 0.45 58 0.45 6 -0.68 61 0.4 7 -0.81 8 -0.87 9 -0.87 > 11 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 cation 1 9 donor 5 1 7 12 15 18 rings 6 14 16 17 19 24 25 rings 6 14 16 20 21 22 23 rings 6 21 22 27 28 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 169 > 043452E500000001 > 109.0737 > 91.393 > 10190206 1 18269543009534429701 10411042 1 17329992391779956603 10675989 125 18267026042054848209 1100329 8 18339925905434940386 11135609 127 18194394503707194861 11136131 41 18333728009876144707 13008946 119 18271809063680549296 13140716 1 18410294679197197850 13248334 5 18122626050344098162 138480 1 17834679292374095786 14400156 413 18122052110414834029 14790565 3 18410577331094693423 14937079 2 18266742386173176290 15152005 290 18410574019770516420 15230672 131 18410292554480213280 15400415 2 18411138051818261040 15420108 30 18335132137758276336 15439362 3 18410856525834069236 15483637 11 18410014296376907427 15890870 6 18411699898039395065 15927050 60 18413107273143994439 16087824 20 18050568740666679095 17492 89 16537639160283191879 19319366 153 18270956848033104661 19427546 62 18409730617068214619 20505436 4 18041272249525625768 21057603 323 18268992166487478878 21133410 127 18115303367439734901 22311459 1 18122627145761816362 23522609 53 17559119762412206409 23559900 14 17976538309403557561 3627633 1 17618783999686531638 3882209 13 15231571032356688099 4073 2 18336268951963352737 4403749 210 18337393862999387649 4516262 110 18338508656854357205 46194498 28 17317342618223924679 563151 97 18411973694024868125 6327066 14 18410011056842593852 6695519 79 18196403422913751907 77188 2 17474107601050515534 9896288 288 18118684559389894330 > 623.98 17.78 9.95 0.65 3.57 10.41 0.03 -48.15 0.43 5.76 0.82 -0.37 -0.18 0.76 > 1348.135 > 340.2 > 2 5 10 $$$$