24790396 -OEChem-05052419313D 60 64 0 1 0 0 0 0 0999 V2000 3.4031 -5.0573 1.3983 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 2.6440 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.6869 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 2.5825 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -1.8590 -1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 0.1225 -1.5111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 1.6848 0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.2596 -0.6119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 2.1164 -1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4258 1.5380 -1.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9626 1.1152 -1.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2080 -0.2348 -1.8067 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1858 2.1793 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 1.1354 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.5532 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 2.0234 -2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -0.6446 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -1.4134 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 1.7149 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -0.0912 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 0.2807 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 2.3878 2.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 2.5076 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -2.2324 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -1.6807 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 -3.3186 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -2.7669 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 0.8367 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -1.3610 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 -3.5858 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 0.4947 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -1.7028 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -0.7750 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2482 -1.1400 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 3.1249 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 1.4686 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -0.4929 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 1.8273 -3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 3.1011 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 1.5272 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 0.2792 3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -0.2585 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -0.2989 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 2.4297 3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 3.4332 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 1.8169 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 2.6450 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 3.5033 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 2.0133 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -2.0319 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -1.0418 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -3.9462 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -2.9555 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 1.8222 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -2.0996 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 1.2228 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 -2.6930 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7432 -0.2631 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 -1.8692 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -1.5702 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 24790396 > 0.8 > 1 2 > 38 1 -0.11 10 0.36 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 -0.15 33 -0.14 34 0.14 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.06 > 3.6 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 21 22 23 hydrophobe 5 6 8 10 15 17 rings 5 6 9 10 11 12 rings 5 7 9 11 13 14 rings 6 18 24 25 26 27 30 rings 6 20 28 29 31 32 33 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A457C00000001 > 131.3462 > 56.524 > 10165383 225 18269564986903617084 10674148 151 17346319371523515176 11070050 100 18271240637854217778 11578080 2 17971465200896665028 11796584 16 16805896199151094419 12047536 79 18271805667163102433 12156800 1 15359982363344344466 12293681 25 17824237364005435839 12422481 6 18265030540266927154 12633257 1 18057306495532185576 131258 43 17556600750902057414 13140716 1 18051693540417504069 13383661 66 13990076503265706112 13533116 47 18340216237024170499 13583140 156 18130779045429783005 14020679 6 17485348299669723272 14178342 30 18052535766435319327 14725015 67 17970066643834430883 15420108 30 17774151443605805990 15475509 84 17985554351057419097 15664445 248 17313680328931942300 1813 80 17095529508905429941 19315092 285 18130495401790019803 1979834 28 18335142037600060155 20739085 24 17896888861652520669 20775530 9 18264209119145137695 21033648 29 18341894108900728333 21421861 104 18334298668941647727 21792934 111 18409739435791322593 22182313 1 18188194417387218509 22956985 138 18115301160485245106 23419403 2 18122042239924710652 23523788 1 17968359200564448914 23559900 14 18187649046893006463 24893989 43 15869744623020245499 25222932 49 17631172086218669799 3411729 13 18131073761478937233 35225 105 17402280196296071744 4112364 45 16988550342641673939 4616759 239 16533388477946914274 465052 167 17385720352300716641 5104073 3 18271257010971338969 5265222 85 18265892644221958892 57527306 92 16702030794119710224 57527358 35 16342011220620724924 58260988 521 18334849537890453298 6823239 73 18114184090350343019 7288768 16 17197955772642099608 > 667.23 10.86 4.69 2.41 21.38 4.73 0.36 5.16 6.94 -6.72 1.5 -1.62 -1.28 2.22 > 1468.428 > 370.5 > 2 5 10 $$$$