41316081 -OEChem-04252416443D 61 65 0 1 0 0 0 0 0999 V2000 3.7772 4.3234 -2.5271 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -1.8052 3.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.3801 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 2.3215 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -3.4264 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -2.3395 -2.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -0.1751 1.4554 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0508 0.1270 0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1069 -0.5300 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -1.2522 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 0.3089 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.7657 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.4512 3.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 1.2596 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -0.6138 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 1.4322 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 -0.3799 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 1.6562 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -1.8265 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 0.7367 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.2861 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 2.2681 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -2.2483 -1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 2.7766 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 0.9363 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 2.3210 -2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 3.3031 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -2.5188 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 3.3295 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -3.4130 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 2.9743 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 2.0585 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -4.1812 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -5.1121 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 0.6662 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.7630 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 0.2658 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 -1.4442 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -2.1630 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -0.9403 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -1.0842 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 0.1464 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -0.5537 4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -2.2696 4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 0.5080 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 2.3007 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 3.5174 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 0.2311 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 2.3422 -3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 4.0888 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 3.2193 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -4.2957 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -3.2387 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -3.6338 -3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 3.8455 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 2.2207 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -4.7625 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -3.4952 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -4.5435 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -5.7854 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -5.7104 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 28 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 47 1 0 0 0 0 25 32 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 7 1 M END > 41316081 > 1 > 1 3 4 2 5 > 40 1 -0.19 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.56 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.19 3 -0.28 30 0.18 31 -0.15 32 -0.15 33 0.28 35 0.45 4 -0.53 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 cation 1 7 donor 5 3 15 17 19 23 rings 6 11 15 16 17 18 20 rings 6 14 21 22 26 27 29 rings 6 18 20 24 25 31 32 rings 6 2 7 9 10 12 13 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02766EF100000001 > 96.2276 > 55.945 > 11049842 53 18130794421048238454 11421498 54 17901663001406736147 11578080 2 15768662068901600609 11640471 11 18261958564750759405 12422481 6 17622977146277826970 12655364 131 17536000571769507672 12788726 201 17982165927009203255 13140716 1 17842251939067693907 133893 2 17677873768876326744 13583140 156 17531519863926933737 13726171 33 18127713714639102969 13965767 371 18409165472281763709 14400156 260 18056473079774182447 14955137 171 18263371291606032280 15463212 79 18268726071852270445 15842332 3 18336253652276864289 1813 80 17827078402950940530 19319366 153 17394144952348606282 20642791 178 17695937456847410757 20642791 239 17623053081019603670 20691752 17 17903622004325413891 21756936 100 17754197571416014332 23366157 5 18265913362526302055 23419403 2 15791724166163945521 23559900 14 17845101662168040077 27425 322 17899160439854128221 3380486 145 17682926961314530114 394222 165 18262816093842331249 469060 322 17391866519510829642 5265222 85 17773856754133219994 59755656 520 17171254107324363228 6086070 43 17391643173292110173 > 658.1 7.29 5.9 3.18 7.6 2.46 1.25 -4.51 2.24 -4.29 -3.82 -3.37 0.27 -5.22 > 1453.387 > 356.8 > 2 5 10 $$$$