177086 -OEChem-12061804023D 71 75 0 1 0 0 0 0 0999 V2000 -3.1444 -2.0169 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 -1.5317 -1.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 2.9016 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 0.4064 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -3.6701 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 0.9771 0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6945 1.4601 0.3235 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1291 -0.4695 0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6418 0.3731 -0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6038 0.2380 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8700 -1.4585 0.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3419 -1.0443 0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5724 -0.8304 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 2.0299 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 0.7734 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 2.7872 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 1.5028 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.4931 0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0965 1.7793 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -0.5962 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 3.0480 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -2.0461 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 2.3019 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 -1.9792 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 0.5414 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 0.2402 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 0.2653 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 0.0626 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -3.3061 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 1.0633 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 -0.3067 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 1.2378 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -4.2408 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.9138 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 0.3363 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -2.4613 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -1.0738 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 2.5064 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 2.8381 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 2.8046 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 3.6407 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 2.3013 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 1.3014 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 -0.4138 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 2.3349 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 2.4083 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.8874 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 0.2098 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.6013 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -1.5411 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 2.7406 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 4.1214 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -2.9648 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -2.6228 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.2835 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 1.2919 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -0.3552 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.9378 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 0.5478 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 -0.8505 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 0.6324 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 0.6454 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 0.5898 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 -0.8271 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -2.1318 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 1.5950 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 -1.0177 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 1.8795 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 -4.1024 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 -4.0652 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 -5.2729 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 65 1 0 0 0 0 3 23 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 22 2 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > 177086 > 0.8 > 1 2 4 3 > 27 1 -0.43 10 0.14 11 0.28 12 0.28 13 -0.28 15 0.06 18 0.18 2 -0.68 21 0.06 22 -0.29 23 0.45 24 0.14 28 -0.18 29 0.66 3 -0.57 30 -0.15 31 -0.01 32 -0.01 33 0.06 4 -0.28 5 -0.57 53 0.15 65 0.4 66 0.15 67 0.15 68 0.15 8 0.14 > 4.8 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 15 26 27 hydrophobe 5 10 13 18 22 24 rings 5 4 28 30 31 32 rings 6 6 7 8 9 11 12 rings 6 6 8 10 13 14 17 rings 6 7 9 15 16 21 23 rings > 33 > 7 > 1 > 0 > 0 > 0 > 1 > 2 > 0002B3BE00000001 > 131.1254 > 55.92 > 10076449 9 18261673783693527583 10165383 225 18272095964086612585 10290309 65 18339648836820505239 10411042 1 17977385263690501819 10675989 125 17255393826048706037 10906281 52 18059021570689170241 11007060 377 18410855464819067345 12236239 1 18040998410736515768 12293681 160 17773590521388742433 12788726 201 17488181495878176312 13140716 1 18269838782235683185 13540713 4 17987223607704166248 13631057 29 18341611585366298538 13690498 29 18269835491901227951 13911987 19 18266166241917406285 14251757 5 18413106152051281363 14765038 42 18200606782831637713 14790565 3 18051412868563124737 14856354 85 18263085560127437798 15131766 46 14853613260887120286 15463212 79 18113893823712799243 15876981 60 18189057653920529847 16087824 20 18409444796782281183 17492 54 18263063467295273333 17980427 23 17603874442147236406 18608769 82 18335145340371960003 19319366 153 17749946644513727307 19427546 20 18336830883149285438 19591789 44 18337666400686478051 19958102 18 18336825265142451030 20101258 96 18191874637487711867 20511986 3 17968365772096213848 20775438 99 17192016181428701615 21033648 29 18266724810455793329 21033650 10 18116739369027998564 21133410 171 17259280964841451042 22393880 68 18413386558071836650 23559900 14 18342449391794220648 23569914 152 17053593899203919436 23569943 247 14619966877092513268 3380486 145 18339096963634284857 34797466 226 18060424625437211932 34934 24 18335980879077754496 350125 39 18410294709288102297 376196 1 17029645440292003701 4058900 60 18050853208828789761 4073 2 18259989297388122530 484989 97 18191295182682094167 5171179 24 17984695885768342376 563151 97 18187083979790389402 59755656 215 18411980239586889716 6700243 42 17839781305536599886 70251023 43 17764298845160065131 7237137 82 18410858806245425694 > 649.78 13.57 3.8 1.38 19.28 2.7 -0.16 -4.24 3.65 -6.08 0.48 -0.27 0.01 0 > 1407.151 > 355.4 > 2 5 10 $$$$