54766078 -OEChem-04232403583D 44 46 0 0 0 0 0 0 0999 V2000 -5.6914 -1.0843 -1.7107 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -0.7335 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -1.5883 0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -2.9043 0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 0.3118 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9181 0.9669 -0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7447 0.5981 0.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.1903 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -1.1932 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 0.6655 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -1.5475 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 0.1640 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -2.0489 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 0.4353 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -0.3890 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.7171 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 -1.1264 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 0.2258 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 0.0793 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 1.4721 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 2.2565 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 0.5925 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 1.9656 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 1.7102 -1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 2.2726 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 1.6842 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 -0.8776 -2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 1.7254 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -2.2726 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 0.8669 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -3.1094 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 1.3110 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -1.8854 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.5567 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 1.6783 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1935 3.0691 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 0.1461 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9375 2.5474 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 2.1423 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 3.1440 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0351 2.0846 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3283 -1.6351 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3192 0.1077 -3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1106 -1.0160 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 18 1 0 0 0 0 6 23 2 0 0 0 0 7 19 1 0 0 0 0 7 26 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 54766078 > 1 > 1 57 62 21 72 33 45 24 73 65 14 37 67 17 40 5 63 30 60 52 38 50 49 71 69 25 56 11 39 48 70 29 66 53 41 64 74 59 13 47 27 55 36 35 34 31 10 68 54 43 19 46 61 23 32 3 51 16 2 58 8 22 42 18 4 12 15 26 6 44 9 28 20 7 > 39 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.63 17 0.42 18 0.41 19 0.17 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 0.16 27 0.23 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.62 7 -0.62 8 0.12 9 0.09 > 8 > 9 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 6 14 18 20 21 23 rings 6 7 19 22 24 25 26 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0343A9FE00000001 > 84.6682 > 45.672 > 10 15 16877667867977385132 10554248 39 18336820901799037062 10835480 77 18259704514579543034 10906281 52 18337966618204649538 11297750 10 17098328693996703734 11315181 36 18413106161601402665 12166972 35 10087632702498350762 12236239 1 18201997690551958723 125118 31 18187087226421570756 12539765 74 18129671802544188239 12838862 33 18262509416920686908 14849402 71 18411423929447771265 15183329 4 18334862735935200028 15276724 80 18262514788779770052 15352257 5 13902189304857783988 15461852 350 17775283885385649829 1577012 14 18343018865960726099 15840311 113 18261118421960537246 16992752 21 18059850715096497223 16994733 274 18334012765748641289 17093844 174 15864068780851638769 18681886 176 17560787858383009027 20609170 94 16698058408969391988 21033648 144 18187078447888011791 21033648 29 16660641796764652775 21130935 74 17968100798031090202 21150785 3 17917708023971428623 21298829 104 18408046221321593612 21365058 113 14620789418357182906 21585481 151 11530476719215418184 21682296 61 10519988162155760938 23081809 10 18342734083495590507 23522609 53 18129396916163289353 23576562 1 17986667267257111365 24771293 8 18408886252611023164 249057 25 17702674224905200426 2748736 6 18334856130296000082 328310 630 18259993681884762157 397638 26 15285357314696806361 397830 11 16444211831144021544 406291 66 10015588277204432316 4073 2 18261117370037000139 4169191 19 18259707808629711045 4340502 62 15791735191972697010 445580 126 18335416868979704088 445580 37 17561087969122700889 465052 167 9511461118032266178 49967989 163 17416954192655514839 504579 68 18131059451333839525 5080951 261 16588313826124927555 5104073 3 11170210747441872335 5265222 85 17059765728089679415 5718773 13 9583514291863310568 5758199 1 18408889524911300849 6328613 192 18410579482709798184 70634741 139 18114460171771841619 9962374 69 18267296539902901930 999808 66 13110963158541094077 > 526.95 26.08 2.43 1.47 12.42 0.04 0.95 -15.88 8.39 0.65 -0.47 -1.66 -0.01 -3.45 > 1122.555 > 294.5 > 2 5 10 $$$$