68483676 -OEChem-05072412243D 49 52 0 0 0 0 0 0 0999 V2000 -1.4539 -2.4622 1.9128 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -4.2108 -0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 3.3700 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.1405 0.8034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 3.4871 -0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 2.4349 -1.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 2.4836 0.8291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -0.1594 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.7888 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 -1.1878 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -3.0571 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -2.0316 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -2.4314 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 1.0295 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 0.9942 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 2.3688 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 2.2237 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -0.7128 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 4.4026 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 3.8313 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -1.8799 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 -0.1156 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -2.4496 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 -0.6855 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.8525 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -2.4604 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 0.0794 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -1.1012 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -0.0578 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -0.7411 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -1.5260 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -3.4108 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -2.4777 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -1.7323 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -2.1559 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -3.1589 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 -4.9080 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -4.6551 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -0.7052 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 1.6615 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 3.3343 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 5.4196 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 4.3214 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.7672 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -3.3597 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -0.2172 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 -3.1694 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -2.9893 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 -1.6932 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 68483676 > 0.8 > 1 9 11 15 19 16 12 4 10 20 3 5 2 6 7 18 8 13 17 14 > 32 1 -0.19 11 0.27 14 -0.12 15 0.15 16 0.49 17 0.14 18 0.1 19 -0.3 2 -0.99 20 0.08 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.14 3 0.51 37 0.36 38 0.36 39 0.4 4 -0.6 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.85 7 -0.57 8 0.14 > 4.2 > 11 1 2 cation 1 2 donor 1 4 cation 1 4 donor 1 6 donor 3 3 7 17 cation 3 5 6 16 cation 5 3 7 17 19 20 rings 6 18 21 22 23 24 25 rings 6 3 5 14 15 16 17 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0414FA5C00000001 > 74.9205 > 55.962 > 10165383 225 15959798112706209161 1100329 8 18265892463337395361 11578080 2 17418085503535159577 116883 192 18341331085236017597 12156800 1 15683569450978468655 12363563 72 18411700963095916759 12422481 6 17699871531189830123 12553582 1 18337688467611688794 12730499 353 17759239983580808507 12788726 201 18266469715009198809 13004483 165 18268128899536221522 13083527 12 18338502119533252224 13140716 1 18412543180749994641 1361 2 17041748263622693263 13757389 114 17691422814943538172 138480 1 14664986032113478015 13911987 19 17902528308578813524 140371 6 18408595981234783024 14866123 147 17763457314694700675 16728300 4 17611138941157912712 17818456 19 17631474310134713819 19591789 44 17257094199273602002 20028762 73 17839463281106026525 20600515 1 17467017026604062480 20642791 13 18267569244011945138 21421861 104 18337689571280861145 21452121 199 18338503218564910138 21478907 32 18340201882879203795 22033318 11 17984458259394548171 2255824 54 17838050769050573421 23184049 29 18338518538845104032 23419403 2 17688255310669430832 23558518 356 18337955563085241680 23559900 14 18191012607127865819 23728640 28 17761501287418570314 238 59 17619894493730332671 283562 15 18197795477618311080 3060560 45 17836646692359363172 3298306 158 17903072579218057214 463206 1 18195240250685387774 495365 180 17549531256032999329 5265222 85 17185893688210803870 59025328 239 17484194787296555455 6669772 16 16687096904615613375 70251023 43 18129681775600570318 7164475 11 18339638949541136301 81228 2 18339075965291442929 > 497.91 7.09 6.07 1.25 3.87 4.19 -0.05 -8.37 1.78 -1.49 -0.22 0.1 -0.59 -1.06 > 1087.165 > 272 > 2 5 10 $$$$