91477 -OEChem-09232116143D 72 75 0 1 0 0 0 0 0999 V2000 -6.8544 -2.4311 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.1660 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0769 0.6383 0.9434 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4432 0.8191 0.8794 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9907 0.0441 -0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2628 0.8877 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3058 0.3455 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 1.2733 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.1343 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2252 0.4150 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 1.3192 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3122 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 1.5451 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5740 2.6747 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 -0.2106 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 0.4649 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -0.8820 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 1.5497 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 1.1923 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 1.1345 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5094 -1.1726 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 -1.0458 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 -1.6377 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -0.3026 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 -0.5915 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 -2.0874 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -2.6934 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -2.8614 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -0.4470 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.8850 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.0173 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -0.2021 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -0.7062 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.6871 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 0.6870 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 2.2846 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 1.4198 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -0.2666 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 2.3316 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 0.6401 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 0.8736 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -0.7412 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 2.6378 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 3.3068 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 2.9922 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 2.9310 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 1.5304 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 0.0655 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -1.8329 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -0.5242 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 2.3271 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 1.7909 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 1.6430 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 1.7017 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 1.6144 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 0.0683 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 1.3335 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 1.7298 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 -1.9671 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -0.2923 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6776 -1.2757 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -0.8202 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0247 -0.7058 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -0.2073 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 -0.0395 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9144 -2.1818 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.7762 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 -3.7042 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3785 -2.0956 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -2.9136 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -3.8920 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -2.4084 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > 91477 > 0.8 > 1 5 2 6 3 4 > 8 1 -0.57 15 -0.28 16 0.14 21 0.06 22 -0.14 23 0.49 61 0.15 9 0.14 > 6.8 > 8 1 1 acceptor 1 20 hydrophobe 3 26 27 28 hydrophobe 5 13 19 24 25 26 hydrophobe 5 2 3 6 8 11 rings 6 2 3 4 5 7 10 rings 6 4 5 9 12 15 16 rings 6 9 15 17 21 22 23 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 5 > 0001655500000001 > 82.4996 > 40.697 > 10 15 15410890773886053210 10319926 262 16200156482153370538 10670039 82 14129052595831929238 10693767 8 17676476230006348410 11991303 11 17536310332857575964 12011746 2 16153701072630088177 12035758 1 15123791790397966450 12166972 35 18411981390443167088 12236239 1 18201726179783343465 12422481 6 15410889631498826312 12596602 18 17918273160400742626 12838862 33 16056885702951403499 12954195 1 16950559922621630620 13140716 1 15912193407813308373 13533116 47 18412826911143535912 1361 4 18337954622582810646 13668630 136 18261109690250079570 13782708 43 18408321103106591430 14251764 30 18334573546969852546 14931854 50 15936956527527492127 15064981 194 14201404893926009991 15183329 4 15936406720110543504 15475509 35 18201431493983122306 16728300 4 17774440469266891806 16994733 274 8790886263483686398 17349148 13 17988655145883692173 17980427 23 12967120631768650545 1813 80 18201169814263155004 19958102 18 16443063855722507922 2026 5 18333729087649419074 20567600 247 18334290951297205130 20691028 202 9511457823297049398 21267235 1 15719400568339081513 21307412 95 17240492402755112426 21344244 181 17748828552720402186 21521239 73 17822007635976040530 21637258 2 18410853261511159792 21641784 216 14273725223238909038 21682296 61 18187930543128548214 21792934 111 15841003160845484225 22061861 79 17822013112159497890 2215653 11 17094962143646311570 22393880 68 15719397273376407361 23522609 53 17914084072370459825 23559900 14 16009593628269939501 23569914 152 16956996377464556150 23569943 247 18115582634807939114 2748736 6 9727337014795597702 2838139 119 8430310230602277726 3383291 50 17775566450799718894 34797466 226 16805889601295513188 350125 39 16128105558532385081 392239 28 13902182677844539226 397830 11 11815607635800269252 4058900 60 12396291530809827312 4258327 124 11169916091690357251 437815 12 17822011999858096108 465052 167 18202002148991438036 474113 269 17774994666435367783 5104073 3 15338294354320012030 513202 73 18337391543521498420 531348 171 18335980870530180237 5364581 5 13973383799347783874 5718773 13 18411980290852437551 59682541 52 17240485801965150566 59755656 215 15936401247931811962 > 570.36 17.53 2.5 2.04 11.4 1.21 -0.3 17.39 1.05 2.72 0.13 -0.76 -0.32 -0.95 > 1186.577 > 324 > 2 5 10 $$$$