129491 -OEChem-10091914283D 76 79 0 0 0 0 0 0 0999 V2000 -0.2448 -1.9760 -2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.5481 -0.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6168 2.2150 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 -0.4990 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -0.0216 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -0.9844 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -1.0979 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -2.0407 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 0.5850 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -1.5644 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -1.0372 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -1.1141 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -0.6029 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 0.5772 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -0.7273 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1228 -0.2184 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4538 -0.3194 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 1.8070 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 -0.6268 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6209 0.1350 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9814 0.0187 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 1.7536 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 -0.7741 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 3.0143 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -1.6138 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1441 0.4495 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0130 2.9074 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -1.9082 2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4138 4.1680 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9496 -2.7480 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 4.1145 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8225 -2.8951 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8085 -0.4601 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5831 1.7637 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8768 -0.0336 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2383 1.3022 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -1.3674 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 0.8831 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 0.2475 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -1.4018 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -0.1370 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -0.7126 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -1.9755 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -2.9436 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -2.3294 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 1.4835 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 0.0054 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -1.6347 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -0.5290 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -2.1527 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 -1.1751 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 0.4453 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 -0.1670 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 -1.7778 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9472 0.8269 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 -0.7920 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4147 0.2953 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6181 -1.3563 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4575 1.1753 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6337 -0.4639 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9754 0.6164 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1418 -1.0179 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 0.8271 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -0.0136 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 3.0757 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 -1.5181 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9317 2.8665 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -2.0231 3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 5.1078 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4456 -3.5172 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 5.0128 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 -3.7784 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5016 -1.5017 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1035 2.5200 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4091 -0.7248 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0646 1.6851 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 34 1 0 0 0 0 3 36 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 37 1 0 0 0 0 5 7 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 20 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 26 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 1 0 0 0 0 22 63 1 0 0 0 0 23 28 1 0 0 0 0 23 64 1 0 0 0 0 24 29 2 0 0 0 0 24 65 1 0 0 0 0 25 30 2 0 0 0 0 25 66 1 0 0 0 0 26 33 1 0 0 0 0 26 34 2 0 0 0 0 27 31 2 0 0 0 0 27 67 1 0 0 0 0 28 32 2 0 0 0 0 28 68 1 0 0 0 0 29 31 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 129491 > 1.6 > 1 33 26 32 38 42 41 8 52 19 59 24 22 61 55 30 47 14 10 4 11 48 57 35 7 45 20 27 3 51 21 6 25 62 34 50 9 2 36 58 23 40 29 18 13 16 17 60 49 44 37 54 5 15 39 31 12 28 56 53 43 46 > 43 1 -0.57 10 0.57 11 0.06 14 -0.06 18 0.03 19 0.03 2 -0.66 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.16 35 -0.15 36 0.16 4 0.14 46 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.3 9 -0.29 > 14.2 > 6 1 1 acceptor 1 3 acceptor 6 18 22 24 27 29 31 rings 6 19 23 25 28 30 32 rings 6 2 4 5 6 7 8 rings 6 3 26 33 34 35 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001F9D300000001 > 82.8612 > 30.449 > 10168742 298 10231753401607629849 10533779 47 17095520669614885947 11607047 141 18334008360219944858 11966995 178 18411142450744980796 12089408 11 18341043095464280503 12728209 37 18409169905346974619 13553643 46 18342459194107348281 14617042 71 18273217517428841021 15065858 18 17240478101447199199 1577012 14 18269827765861288846 15840311 113 18334574651346186430 1754911 235 15051727587534186151 20587220 46 12613023987019726248 20812841 46 18259701199297125374 212700 22 13984664755433440585 21362267 313 18342738464757962079 21895431 317 12107774216978947833 22164985 6 18186516618857783895 232437 2 15574719072030571795 45270241 37 17560808693211710895 4760202 170 14189279487868749723 59584819 99 18410014377026822229 > 725.03 56.66 3.68 1.84 215.74 3.63 -0.52 32.94 -25.56 -15.2 -0.46 -1.12 -1.28 -5.02 > 1516.26 > 406.6 > 2 5 10 $$$$