62241268 -OEChem-04262418103D 39 40 0 0 0 0 0 0 0999 V2000 -5.1736 0.2747 0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -1.2992 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 0.7687 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.0300 -0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -1.2561 -0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -2.5524 -0.7284 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -0.7777 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 0.3961 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 0.6449 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -1.7327 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7093 -0.1804 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -0.6590 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 1.5756 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -0.5346 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 1.6999 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 0.2422 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -0.1760 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -0.7128 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 1.5907 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -0.2711 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 1.9293 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 -1.3473 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -2.1580 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9539 -2.5536 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 -1.2074 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 0.4977 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 -0.9588 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4915 0.4145 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -1.5805 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 2.4005 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.3938 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 2.6250 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 1.6475 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -1.7642 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 2.3834 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 2.9667 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 -0.9304 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -3.1591 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -2.6444 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 20 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 62241268 > 0.8 > 1 14 2 11 8 6 18 15 13 17 12 10 22 4 3 20 5 19 16 21 9 7 > 30 1 -0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 0.41 21 0.16 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.4 38 0.36 39 0.36 4 -0.62 5 -0.51 6 -0.71 7 0.28 8 0.08 9 0.12 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 4 5 20 cation 3 7 10 11 hydrophobe 6 4 16 18 19 20 21 rings 6 8 9 12 13 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03B5B9F400000001 > 75.2224 > 47.216 > 10087517 78 14056986201828141839 10366900 7 17313107427655398736 10730089 47 18412825755412380058 10968037 39 18260267482171515937 11524674 6 16200432490280513183 117890 112 8214141854380751286 12166972 35 18409735075039241088 12236239 1 17988927764453137897 12596602 18 9223230758617481221 12616971 3 14836114477248576137 13073987 5 17989207023606740176 13288520 33 18413671314609224709 13533116 47 18202283606767154488 13668630 136 17561371651960450142 13782708 43 18202282502596945719 13862211 1 18334574599616791434 1420 363 18335143115710450835 14251764 18 18334857217339528904 14347332 77 18339358548548836234 14461889 52 18267016353119792866 14528608 73 18260827115872231545 15048467 5 10881403135995573782 15196674 1 18408886217655114096 15348495 7 11671769507880886535 15716309 27 17989208157736211275 17834072 33 18201437008314649065 17844677 252 18341620291254633448 1813 80 14836410241734253880 18222031 100 17095524002393424252 18335252 98 18264776626032109555 19489759 90 16225759727746627205 200 152 18273495680563578297 20281389 69 9655580712481018231 20645477 70 18342178830761568246 21236236 1 18411981335231136433 21267235 1 18408329886662533699 21637258 2 17132106949214943255 21682296 61 18199759059134513398 221357 26 18410011022772499092 23035841 295 17561365102203921055 23081809 10 17846784018153628001 23402539 116 18411134732625712101 23522609 53 17844556442040629353 23559900 14 18335978787666538889 23569914 152 17327429464703817519 2871803 45 18186798075900121136 29717793 49 18342457032229310020 300161 21 8358257029556017513 3004659 81 18334295353770038928 34797466 226 17703519899254154868 3545911 37 18113337522162737680 4214541 1 18409731716379824080 465052 167 18131355194022842462 5104073 3 18410292480231770424 59755656 215 18040714749178775138 7226269 152 10809335638559893439 7495541 125 17489864976981457232 9996256 80 18411420600567710219 > 400.51 17.63 1.92 0.85 5.9 0.22 -0.13 6.45 -4.33 -1.75 -0.16 0.77 0.15 0.91 > 845.163 > 223.8 > 2 5 10 $$$$