60192382 -OEChem-05082401003D 55 59 0 1 0 0 0 0 0999 V2000 2.8723 1.8417 1.2483 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -2.7029 -0.2671 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 1.2793 2.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 3.1993 0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 1.1637 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -5.0624 0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 1.6565 0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 2.9570 -0.7933 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3504 -0.7479 -0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.7961 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.8172 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 1.9176 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 3.0189 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 0.4685 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 0.5333 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 1.7645 -0.7287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2757 -0.8906 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.6368 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 2.0027 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 3.1040 -2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -1.5875 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 0.7705 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -3.0369 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -2.9874 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.6994 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -0.5713 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 1.2695 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 -1.4142 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 0.4265 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 -0.9153 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -5.7344 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 2.7658 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 1.0021 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 1.1651 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 2.9092 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 3.1066 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 3.9503 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 1.6154 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -1.0102 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 3.0354 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 1.7945 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 3.2292 -2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 2.2464 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 4.0061 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -1.0591 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -3.5332 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -3.5172 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5906 1.3297 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -0.9824 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 2.3091 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 0.8143 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 -1.5720 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -6.8093 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -5.5294 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -5.5132 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 28 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 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60192382 > 0.8 > 1 32 25 10 40 20 22 44 9 21 7 41 11 52 13 26 45 39 34 50 49 18 48 6 46 27 35 36 23 8 12 19 42 47 14 2 16 31 17 15 24 38 37 51 29 4 3 33 43 28 30 5 > 39 1 1.45 10 0.16 11 0.31 12 0.31 13 0.27 14 -0.16 15 -0.33 16 0.45 18 -0.15 19 0.28 2 -0.19 20 0.27 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.65 30 -0.15 31 0.28 39 0.27 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.75 8 -0.81 9 0.03 > 5.2 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 4 7 10 11 12 rings 5 9 14 15 17 18 rings 6 17 18 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 8 10 13 14 15 16 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396767E00000001 > 75.1385 > 66.167 > 10190108 129 18408891763728978523 10693767 8 17914306200195683591 12160290 23 18041549351739701705 12553582 1 17685781623869944258 13617811 41 18259979358507142021 13785724 45 17545339917524177803 14028597 1 17701266811324730585 140371 6 17615963752672308251 14068700 686 17693935606449849928 14114211 68 17904227848295691727 14251757 5 18337687394001480270 14725015 67 18126278649752394130 14790565 3 18339084783423894761 14910302 57 18410567379766745476 14931854 50 18196661692182239830 15664445 248 17254846793200885268 16067690 210 14495303067144822054 19591789 44 18410570652779160097 19958102 18 18335978688248963949 20642791 13 17833818748705813985 20642791 178 17615409160266627600 20775438 99 18128509704800486206 21781051 124 18187375320063723771 22849339 104 18267325225355560294 23559900 14 18343861143613503680 3298306 158 18194956340656814565 3383291 50 18268711610840017402 3729539 64 18124601885676984719 474144 1 17753042796549321810 508706 21 18340760546281404910 5265222 85 18263940877379073164 5309563 4 17547010092539162358 613672 6 17691112060684692703 6679774 75 18042959887720049731 7399639 24 17480006940732437816 9709674 26 18270677692317374784 > 596.12 9.79 6.07 1.56 5.92 8.83 0.08 -1.87 3.23 -5.81 -0.09 1.75 -1.07 1.6 > 1292.78 > 333.3 > 2 5 10 $$$$