17755150 -OEChem-04242421103D 56 60 0 1 0 0 0 0 0999 V2000 2.9637 2.2304 -1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.7347 2.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 0.3053 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -2.3911 0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 -2.8554 -0.9001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -0.0792 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1774 1.1550 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 2.6455 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.1075 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.2698 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 3.5939 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 3.1877 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 4.8456 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 1.4149 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 4.3428 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 3.3453 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 1.5757 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -1.8178 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -2.6241 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -2.9409 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -2.2059 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 -2.5111 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -0.5116 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 -2.4728 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 -0.4313 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -1.3883 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -1.2274 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -2.1843 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 -2.1038 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -0.2172 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -2.0892 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -0.9281 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 3.5566 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 2.4499 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 5.2418 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 5.6048 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.7076 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 3.9600 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 5.1380 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 4.0781 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -3.7035 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -2.1430 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -2.6280 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -4.0332 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -2.4923 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -1.1129 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 -1.4306 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 -3.0196 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 -2.9902 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 -1.3935 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -2.7681 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.2181 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -1.4733 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 -1.1700 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -2.8659 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6263 -2.7246 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 17755150 > 0.8 > 1 9 8 20 2 17 18 5 22 6 16 21 10 11 12 3 13 7 14 4 15 19 > 35 1 -0.57 10 0.06 11 -0.14 12 0.14 13 0.14 14 -0.15 16 -0.15 17 0.54 18 0.57 19 0.3 2 -0.57 20 0.3 21 0.27 22 0.27 23 0.12 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 37 0.15 4 -0.66 40 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.44 7 -0.14 8 -0.14 9 0.09 > 6.2 > 8 1 1 acceptor 1 2 acceptor 1 5 cation 5 3 6 7 9 17 rings 5 8 11 12 13 15 rings 6 23 25 26 27 28 29 rings 6 4 5 19 20 21 22 rings 6 7 8 9 11 14 16 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 010EEC0E00000001 > 89.932 > 40.775 > 10675989 125 17976264860845848284 10815517 723 18270972254438959025 1100329 8 18408885105706892913 11135609 149 17840556478893955583 11578080 2 18060414725490142176 11720765 8 18125710430243872581 11991303 11 18047478824384651902 12160290 23 18053135893371979472 12422481 6 17774177729032497135 12597179 24 17699006184962640678 12788726 201 18409168822609143714 13004483 165 18342164618335185446 13052359 8 18266740164815442552 13134695 92 18123183764970061719 13540713 5 18114467752515082798 13590594 115 18410295843802670027 13642711 20 17328882391577956428 13692114 37 18126835015795725049 13757389 114 18050021999797871108 140371 6 18118688961752282896 14117953 113 18341052905470206101 14556957 393 18118149011606864172 14790565 3 17831027823592342052 14866123 147 18192991517567782378 15042514 8 18337962168786861714 15081414 286 18050012391491357729 15131766 46 15217012802150221342 15276724 80 18413112770733119012 15420108 30 17688020916807630225 15927050 60 17906171746336946522 15950262 2 14422061694204712492 17138139 8 17623805156354416213 17539 30 18412543176138191165 1813 80 18200882884535371822 18335252 114 18267850853019495783 18365409 1 18196084452936512893 18681886 176 18045506314038012528 19301679 30 18410297964863620706 20642791 13 18408598155052860546 20775438 99 16903797989857128671 21307412 95 17482010943041405806 21344244 181 17482561784653253071 21478907 32 18410855481603011286 21703447 108 18341044233609313448 22033318 11 17837534991361957683 221357 26 18262788700941772431 22223350 30 18198048193561781400 23536364 44 18335123285867863007 23558518 356 18261402147932796440 24893992 56 18409443701639454343 266924 87 18119822545530022676 3027735 51 18270681965583656494 38695281 34 17761494686111962321 4017518 198 17765997195472255198 508180 173 18052502657323420455 513202 73 18271537385904399454 59025328 239 17555985294207920911 5969126 39 18413669132665774294 613672 6 18265042720926586626 6669772 16 17622444939826650774 7164475 11 18410858789144710100 7471813 234 18339357578166185638 9658208 31 18054215536992877160 > 570.12 10.31 6.4 1.4 8.66 5.19 0 -9.92 -2.46 -9.86 -0.55 -0.38 -0.79 -2.14 > 1249.297 > 310.1 > 2 5 10 $$$$