24982027 -OEChem-04192419223D 59 61 0 1 0 0 0 0 0999 V2000 8.2103 3.7986 -0.3794 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 -1.9177 -0.3410 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -3.0249 -1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 -1.9421 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 -1.2715 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -1.5950 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5776 3.3027 0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6801 -0.4379 -1.1622 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4409 -1.4402 0.9489 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 0.8262 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 0.8515 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 2.0143 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 2.2056 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 3.3304 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 4.5849 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -0.3311 -2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -1.7760 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -1.5995 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.8407 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -1.4877 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -1.7287 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.5522 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.4730 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -1.3159 0.7959 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1132 -2.4622 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 -0.1218 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 1.0969 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 -0.1717 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 2.2657 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 0.9971 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 2.2157 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 0.8975 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 0.1358 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 0.6212 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7864 1.9106 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 2.1045 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 2.3463 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.1937 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 4.1418 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 3.5259 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 4.5834 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 4.8173 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 5.3979 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -1.3178 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 0.1080 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 0.2390 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -1.5433 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -1.9898 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -1.3497 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -1.7934 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -1.3013 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -0.3870 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -3.4238 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -2.5003 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -2.3706 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 1.1501 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.1185 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 3.2069 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8640 0.9408 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 23 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 M END > 24982027 > 1.4 > 1 20 8 24 40 23 29 42 35 10 11 17 26 31 41 5 43 28 38 32 12 39 36 7 25 18 30 21 13 6 9 34 3 33 19 37 15 22 16 4 2 27 44 14 > 37 1 -0.11 10 0.36 13 0.27 14 0.27 15 0.27 16 0.36 17 -0.01 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 0.12 23 0.57 24 0.34 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.11 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.81 8 -0.85 9 -0.55 > 9.2 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017D320B00000001 > 80.7211 > 50.774 > 10554248 39 17488752164531354382 10930396 42 15936413309018326013 11101153 10 18265051512982480447 11135609 201 18333735727910633507 11476731 118 18340483486800847056 11477941 20 18128805516926319285 12013929 29 18341899524617339080 12717326 69 11025793172689602672 12895837 130 18272369742265877925 13073987 5 18040154011096802635 13167372 99 18407757045869044874 13690498 29 17773024474600662599 13782708 43 9583518716154359426 14118638 360 18334571369327157115 14202776 33 18200871880960892215 14394314 77 18409172082104985628 14664723 55 17843410583468059177 14950920 106 12685106860332624191 15119646 57 18412545371621028757 15183329 4 18334569162003396176 15289351 153 18335412505445964064 15338160 23 18409173195402244091 15604295 49 18127969914245128864 16126227 98 18342181008468522465 18927931 339 14836128792659734831 19438510 23 18260833665591720570 20058555 10 18409729573518307892 20691028 202 18268708303957766625 21033648 29 17531526607547769546 21298829 104 18335704988033814916 21599406 157 16559033817848688300 21774942 28 18413386532697860208 22122407 14 18335145336351097752 2748736 6 18335696157348737816 2838139 119 18411979170034369204 328310 18 18131071502832451033 328310 630 18333734641099050558 3418910 222 18043542804928307061 4144715 1 18335713753566512234 4169191 19 18041558152539459868 4197921 191 18410284788367192803 4258327 124 18339918209370153637 437795 83 18339642347172023764 44555599 121 18408038494848975176 4616759 239 17386565911270858451 4756326 101 17097487585272104829 484985 159 8502367820550616321 50677037 204 18259698999805209884 5104073 3 17458341927411557642 5937810 71 18343027718078812008 6201320 82 18200331973797787624 6328613 192 18410290289835144504 636775 72 18337109094363035264 6673363 416 18052260884317440204 > 609.34 23.61 4.87 1.61 35.84 5.44 -0.17 23.11 -1.52 -3.7 1.06 -2.4 -0.23 -3.38 > 1248.95 > 357.5 > 2 5 10 $$$$