1725831 -OEChem-04252416463D 43 46 0 0 0 0 0 0 0999 V2000 3.5799 -1.3985 0.4193 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 0.3612 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 -0.8889 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 1.1218 -0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -0.6522 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 0.7035 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 0.1046 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 0.1702 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 -0.4028 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -1.2251 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 1.5122 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 0.9484 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 1.2232 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -0.8186 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 0.2988 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 1.2876 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -0.7543 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8589 -0.9849 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9206 -0.1798 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6519 0.0292 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 -1.1982 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 0.9395 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 -0.2907 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 -1.0926 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 1.0452 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1284 0.1413 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -2.2806 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 2.5691 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 1.5843 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 2.0040 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -1.6488 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 2.1104 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -1.5241 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 -0.4631 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -0.9093 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8444 -2.0391 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -2.0775 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 1.7497 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7510 -1.8904 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 1.9260 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3744 0.7111 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5892 -0.8463 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5749 0.6430 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 1725831 > 0.8 > 2 16 30 26 24 21 14 23 7 29 10 17 4 28 1 22 25 8 31 5 15 13 3 27 9 18 19 12 6 11 20 > 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.14 19 0.09 2 -0.23 20 -0.14 21 -0.15 22 -0.15 23 0.63 24 -0.15 25 -0.15 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.04 6 0.23 7 0.33 8 0.05 9 -0.14 > 4 > 6 1 3 acceptor 1 4 acceptor 5 1 4 5 6 7 rings 6 19 20 21 22 24 25 rings 6 5 6 9 10 11 12 rings 6 8 13 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001A558700000002 > 81.1562 > 30.52 > 10 15 13614516360407083218 10050765 1 18047468920147920528 10066227 49 17988368057754420190 10299344 5 18341894090944963895 10319688 140 17459740433398940530 106641 1 10231752297178178717 11135926 11 18341321232671387551 11315181 36 18343586253301121201 11524674 6 15769772477077314533 11719270 70 17418095399699095494 12089408 11 18202283614898315333 12236239 1 18342175574717311393 12516196 113 18342736325695261920 12741549 16 17632291260460305696 13533116 47 17241035514913638826 13885169 127 17917714565259504377 14118638 360 15936680476297910501 14123256 10 18040434386577001214 14170010 4 17967253117974182812 14251764 18 18342738524702322861 14251764 46 18410293609691675507 14933364 13 18408885140045278789 15131766 46 16125814245220368832 15183329 4 18334290968060018019 15198563 99 17168417164822741276 15301273 46 14045744819865905410 15419008 47 16081082692780245300 15439362 3 18050846912533984016 15849732 13 18260548935298909207 18006028 8 14549019883760086123 18335252 98 14129059197180728385 18681886 176 18271518793274817609 19841028 212 17988647325302901262 20157964 124 18113617894208507458 20771845 140 16845003513017643142 21150785 3 18408886239198061275 21267235 1 18408886230539762573 21315763 28 18341894103888167289 21792961 116 16225761887914619736 22224240 67 16443065015199939627 22956985 138 16842217264458120446 23035841 295 18273213105674170183 232437 2 18411139129886265515 23516275 137 18057626307867820451 23522609 53 18198649729027441337 23559900 14 18262798600836069264 249057 3 17489584588599966513 255183 451 18124319303681023326 335352 9 18259991470825813566 33684 2 18408603651761504331 34797466 226 16558754546543699248 4073 2 18041565844156168922 4325135 7 18410573980930389038 4339292 15 16414905466694875311 4340502 62 14707204418303713928 44389302 135 17917707952002444662 5283156 175 18060421300905456902 5758199 1 17894630353452781387 59520757 100 16009325304477750354 59682541 35 11095879380331526047 59755656 520 17821725065614377627 6081469 158 16805319969243430078 67123 10 18410856572556385497 8209 1 18409167709784878408 > 522.2 28.3 1.4 0.86 7.67 0.07 0.02 -2.22 2.57 -1 0.07 0.5 -0.13 -1.11 > 1148.107 > 283.4 > 2 5 10 $$$$