11957527 -OEChem-05032419493D 74 80 0 1 0 0 0 0 0999 V2000 1.6221 -0.6241 -1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 2.9330 -1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 0.5943 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 0.5860 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.5455 -2.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 1.6621 -1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 1.8433 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -2.1750 -2.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 -5.1095 1.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -5.0383 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 2.2892 -0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 0.6300 3.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 2.0276 1.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 0.8829 -0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0406 0.7045 -1.6434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6144 -0.4076 -0.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1832 -0.2786 -1.3476 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3284 -1.5991 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -1.5555 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 2.1092 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 2.1400 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -0.6358 -0.5395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2337 0.3344 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 0.5572 -0.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9752 -0.8770 -1.6241 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4328 0.6159 0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3950 -0.7450 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -2.7899 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -2.7066 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 1.8646 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -3.8893 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -3.8492 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 0.1971 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 1.0347 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 1.7450 1.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2651 1.6050 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 0.7673 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -5.8322 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 1.6472 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4713 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 3.6879 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.6371 3.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 1.1651 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.3097 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.3092 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -0.5651 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 1.9159 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 2.6454 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 -1.4652 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -0.1531 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -0.2485 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.7815 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 -1.6088 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -2.8494 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 -2.6980 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 2.7995 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 1.8684 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 -0.3292 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 1.1235 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 2.6530 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 2.2754 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -2.2381 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -6.7022 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -6.1832 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4159 2.5104 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0897 1.5780 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2918 0.7497 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 2.4370 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 4.0968 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 3.8624 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 4.1980 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 1.6652 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 1.3908 4.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.6171 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 24 1 0 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 31 1 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 37 1 0 0 0 0 12 42 1 0 0 0 0 13 40 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 39 1 0 0 0 0 35 60 1 0 0 0 0 36 40 1 0 0 0 0 37 40 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 11957527 > 1 > 1 3 2 4 > 46 1 -0.56 10 -0.36 11 -0.36 12 -0.36 13 -0.53 15 0.06 16 0.42 17 0.29 18 -0.14 19 -0.14 2 -0.43 20 0.28 21 0.66 22 0.56 23 -0.14 24 0.56 25 0.28 26 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.28 31 0.08 32 0.08 33 -0.15 34 -0.15 35 0.56 36 0.08 37 0.08 38 0.56 4 -0.56 40 0.08 41 0.28 42 0.28 5 -0.57 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.68 61 0.4 62 0.4 68 0.45 7 -0.56 8 -0.68 9 -0.36 > 8 > 21 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 5 2 14 15 20 21 rings 5 9 10 31 32 38 rings 6 14 15 16 17 18 19 rings 6 18 19 28 29 31 32 rings 6 23 33 34 36 37 40 rings 6 3 22 24 25 26 27 rings 6 4 7 24 26 30 35 rings > 42 > 9 > 0 > 0 > 0 > 0 > 1 > 4 > 00B6751700000001 > 149.7651 > 106.988 > 10074138 170 18261109737531909698 10290309 65 18189887626581174286 11007060 377 18342457054242060791 11115154 58 17628336476065153959 11136131 41 17897712190157124139 12128747 34 17703802447966785002 12202916 173 17603587418537255849 12422481 6 18040723549571604292 13540713 5 17752492233122819988 13726171 33 18047491177629330820 140371 6 18048040962642943471 14040221 299 15791739572559608696 14068700 675 17905880728037759079 14705955 166 18058454377197824106 14790565 3 18334864874691757517 15324884 4 17973761041437007835 15361156 5 18130511916107714620 16067690 210 17131562647456108320 16112460 7 18272655602118984664 16114785 44 18265316357667175053 20642791 13 18269556202973200175 21033648 29 18336544928126676485 22122407 14 16773798151585014624 22223350 30 18338252525909733150 23559900 14 18411143528924593286 255183 313 18333452053562480967 3383291 50 18335418028125514723 3886686 26 18267296728168916913 4073 2 18342455998118215514 4403749 210 18334290990046758509 4616759 239 18129084792837745626 469060 322 17895760711282846083 5104073 3 18342455972306577730 563151 74 18122927343381802577 6009941 240 18130784607776078056 6679774 75 17749689422980245714 6695519 79 18265341607985259273 6698420 124 18201166463855699002 7288768 16 18273218590410821459 9658208 31 18409740542870057014 9981440 41 17898548926557200045 > 788.04 16.2 5.61 2.47 23.48 10.31 -1.55 -17.07 -6.76 -6.31 -0.69 -1.09 -1.92 2.32 > 1749.763 > 416.5 > 2 5 10 $$$$