68254457 -OEChem-04192420193D 68 71 0 1 0 0 0 0 0999 V2000 3.8041 -2.4345 1.0317 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -0.0227 -1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 2.9061 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -3.4155 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 3.9837 1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -1.4982 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 2.0176 0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -0.9290 -1.4298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -0.7834 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 0.3382 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -0.4976 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 0.9125 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -0.4330 0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8955 -0.5634 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -0.5042 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 0.9312 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 0.6610 2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 1.9999 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -2.3523 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -1.4851 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -1.6653 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -2.4863 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -2.4414 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.7277 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -3.0718 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 3.0471 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -2.7507 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -1.3239 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -3.1089 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 3.9227 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 3.5702 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 3.9377 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 5.2669 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 0.0115 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 1.0075 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -0.5189 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -1.0884 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 1.3102 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 1.6602 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -0.5098 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -1.4514 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 -0.4776 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 1.1208 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 0.9814 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 0.6352 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 0.5502 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 2.1772 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 2.8126 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 -0.6403 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -0.6179 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -1.2058 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -3.6205 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 -3.6531 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 -2.8927 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -2.6864 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -2.1876 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.4405 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -1.1986 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -3.6706 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 4.3063 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 2.5844 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 3.5100 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 4.4796 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 2.9187 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 4.4307 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 6.0112 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 5.7037 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 5.1787 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 68254457 > 1 > 1 52 94 95 98 88 60 96 100 32 73 19 81 58 53 43 74 44 93 78 50 97 89 29 85 79 72 76 86 99 41 25 83 33 62 87 54 18 16 31 65 46 68 15 5 22 61 42 51 28 47 27 38 37 80 30 91 77 13 48 66 24 35 55 12 34 71 67 75 90 11 70 23 57 14 56 3 84 8 82 92 69 59 101 7 20 17 4 40 10 21 2 36 9 49 6 64 26 45 63 39 > 27 1 -0.32 13 0.3 14 0.58 16 0.3 18 0.3 19 0.1 2 -0.57 20 0.3 21 0.12 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.78 29 -0.15 3 -0.43 30 0.28 4 -0.57 5 -0.57 50 0.37 51 0.15 52 0.15 59 0.15 6 -0.66 7 -0.66 8 -0.55 9 0.27 > 9.2 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 20 27 28 hydrophobe 4 30 31 32 33 hydrophobe 4 9 10 11 12 rings 6 1 8 9 14 19 21 rings 6 19 21 23 24 25 29 rings 6 7 13 15 16 17 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04117AF900000001 > 95.7795 > 50.779 > 10670039 82 18411707565341092694 10871710 139 18339090297919004295 1100329 8 18194117653956347223 11513181 2 17631752572164631308 11595378 159 18336830801524275602 12100795 323 17832142723691872056 12156800 1 17102786216407405261 12166972 35 18193544786970847639 12788726 201 18333457547505829870 13122387 1 18338804506511009520 13965767 371 17981624670613691259 140371 6 18270409419986132519 14068700 675 18129368440851492989 14840074 17 18267041495536973161 15961568 22 18127687339339278992 15975801 100 18191601761431095164 17627616 140 17902521720125549812 17899979 19 18262791990327356589 20642791 239 18336538413505164255 20764821 26 18337665309417138440 21304303 64 18337943503639799661 21716022 299 15184818228977031703 25019877 29 16916508180400492502 25265897 201 16413545266571758601 3493558 16 17837763788041937986 445580 44 18334847312453848064 469060 322 18407761438702593872 50677037 204 18265623255135604180 5252454 2 17982747267917393672 6608658 132 18409738365405741734 > 644.55 9.63 6.37 2.19 7.91 8.16 0.25 -5.22 1.18 -2.61 -1.77 -1.07 0.8 -1.94 > 1347.859 > 368.1 > 2 5 10 $$$$