3035019 -OEChem-05092412323D 59 63 0 1 0 0 0 0 0999 V2000 5.0803 -1.3131 -0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.8246 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.0458 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2820 1.5017 -0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8723 -0.5635 -0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2684 1.1713 -0.7973 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1737 2.0110 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6985 0.1022 0.7446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4437 -0.6747 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 0.2538 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 2.1505 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 0.3462 0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6806 1.6296 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -2.1027 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 -0.4352 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 2.0209 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 -0.2361 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 2.1462 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 1.1433 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 0.0998 0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3371 -2.6600 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1456 -1.9529 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -0.6951 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -0.7412 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -1.3314 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.3851 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 1.8578 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 3.0521 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -0.1560 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -1.0420 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -1.5721 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -0.3470 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 0.8789 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 3.2386 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.9630 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -0.6261 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 2.0676 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 1.9689 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -2.3590 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.6218 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -0.1477 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 0.0144 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 2.6789 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -0.4201 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 0.8074 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -0.8548 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 2.7835 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 1.6453 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 2.8160 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.9946 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 1.0477 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -3.7314 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 -2.5726 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 -2.3171 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 -2.2124 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -1.4852 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -0.0480 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 -1.5652 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.1736 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 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 19 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 M END > 3035019 > 0.8 > 1 3 4 2 > 11 1 -0.43 12 0.14 16 -0.29 19 -0.29 2 -0.57 23 0.06 24 0.28 25 0.66 43 0.15 50 0.15 7 0.14 > 3.6 > 6 1 2 acceptor 5 1 20 23 24 25 rings 5 6 7 12 16 19 rings 6 3 4 5 8 11 13 rings 6 3 4 6 7 9 10 rings 6 5 8 14 15 21 22 rings > 25 > 7 > 1 > 0 > 0 > 0 > 1 > 2 > 002E4F8B00000001 > 80.2209 > 30.727 > 10074138 170 17697022649033533264 10498660 4 10809337849797910175 11578080 2 17969480736489723436 11796584 16 18335419019613463954 12236239 1 18113625560092271076 12422481 6 17632028485069061119 12633257 1 16630243718190569475 12670546 177 12107780826558446219 12892183 10 18131343129290883224 12969540 114 13984671364570223272 13009979 54 18410020930850776300 13103583 49 18272658947708909635 13140716 1 18060143167334616905 13224815 77 17559680723325465037 13383661 66 16084496797118334659 13533116 47 18117561945217253235 13544653 18 18272079505302506828 13583140 156 17274528859034435896 13675066 3 17846781793043901556 13726171 33 17771659924419507073 13911987 19 14563115593127484194 13965767 371 12246586451609032585 14178342 30 18270410368925309389 14251751 18 18408603669057619546 14251764 30 18186518783136445402 14341114 176 18412549842170125267 14420673 8 18270125595451255578 14848178 5 18334285470739470130 15061688 2 11024109867082918988 15163728 17 9583523156797037952 15183329 4 8286204981280854488 15209289 33 18334014981946211611 15238133 3 17916605166923150073 15537594 2 17895474726474489090 17349148 13 18343585161619714493 17492 54 10665228159216870167 17492 89 18192713577897717459 17780758 139 18412538782402530338 17804303 29 18272373066027233025 17959699 21 9079123258284937320 17980427 23 14548727439336901961 1813 80 18187091611698783364 193927 3 18411983550916880878 19784866 135 18411700989134076937 19784866 240 17967534575396230775 200 152 16805888369330702888 20600515 1 17988093175062112432 20681677 274 18198623426957884891 20871999 31 12540693717374374399 21033648 29 15769234790369525523 21403212 168 18201165335292059225 21637258 2 18040147414305967498 22393880 68 16732969942896534447 22950370 63 18187649085421221606 23559900 14 18262230140291641029 312423 11 18261405493517173733 3472631 163 10087646987669886131 392239 28 16916775271969064762 4409770 3 17972028150771243949 465052 167 18335148621458026271 474113 269 18272642490159746239 5104073 3 18273498995851147937 559249 180 18261109626442358897 6034566 193 7853311872974022255 6669772 16 15647901586464329560 70251023 43 17313104185113189909 7970288 3 18259984889807827715 > 502.75 11.57 2.56 1.59 5.36 0.01 0.31 9.34 -3.5 -0.85 -0.38 0.47 -0.19 -0.65 > 1081.829 > 275.9 > 2 5 10 $$$$