12070223 -OEChem-10042217143D 80 83 0 1 0 0 0 0 0999 V2000 -7.0513 0.6421 1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -0.9080 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5177 0.3826 -0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1019 -0.5752 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7590 0.7383 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7052 -0.4713 -0.6202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9858 0.2933 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -0.4617 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -1.1461 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 0.7018 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 0.9135 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 0.2819 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.2798 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 0.9750 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 1.1324 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -0.7221 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -1.5739 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6396 0.6485 1.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8947 -2.1553 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -0.6576 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -1.8655 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1839 0.0472 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 2.3875 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -1.0416 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -2.3261 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 0.0261 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 0.5675 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 1.5873 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 1.0178 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 2.8417 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 1.2067 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 1.5594 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 0.2663 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.3062 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -2.0437 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.7643 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 0.1326 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -0.3440 -2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 1.1595 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -1.0098 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -2.3383 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.8778 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 0.1509 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 2.1849 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 0.9128 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.0719 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -1.6742 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.2980 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 1.4705 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -2.3214 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -2.0763 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -3.0682 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -1.5208 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -0.7432 3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 -2.0950 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.8252 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -2.7403 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2280 0.3838 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 0.1080 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -1.0032 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 3.0901 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 2.6279 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7469 2.5864 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8906 -1.8855 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 -0.6304 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -1.6523 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -2.9037 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -3.0672 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -0.1911 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 0.8634 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -0.4082 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0744 1.0244 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 -0.2723 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 1.8701 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 0.0656 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 1.7110 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 0.8594 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 3.2339 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 3.6288 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 2.6591 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 12070223 > 0.8 > 1 4 3 2 > 9 1 -0.68 13 0.14 15 0.14 18 0.28 3 0.14 4 0.14 69 0.4 7 -0.28 8 -0.28 > 7.2 > 10 1 1 acceptor 1 1 donor 1 25 hydrophobe 3 11 22 23 hydrophobe 3 28 29 30 hydrophobe 5 17 24 26 27 28 hydrophobe 5 2 3 6 10 12 rings 6 2 3 7 8 9 13 rings 6 4 5 11 16 18 20 rings 6 4 5 7 8 14 15 rings > 30 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 00B82D4F00000001 > 102.1518 > 50.845 > 10 15 17967533497923993900 10319926 262 17531251685646615288 10554248 39 15912767146772381652 10591671 39 14764344955077471909 11456790 92 18337379471544836208 11578080 2 18270686505458144498 12011746 2 12103559754180009751 12035758 1 18040152929239212788 12838862 33 17385716973248034317 13685833 64 11386364838232088152 13782708 43 11241973685279878920 14028597 1 15864066542520271112 14251757 52 17132115741139716072 14251764 18 15647061486339236022 14840074 17 16917066663909412168 14849402 71 17988641942801297217 15131766 46 17488731402823112192 15196674 1 17386304146352632047 15301273 46 18040720247707150030 15326921 28 16662875930998809189 15352257 5 7997969081163500696 15840311 113 18201445757268545852 16994733 274 17489868228577603848 18335252 114 17060340726449764872 2026 5 11819261253369821232 20511986 3 18409722937471816023 20567600 247 11818986397058558128 21033648 29 18335137574764834632 21130935 74 18261114011230130195 21150785 3 16272205305878648724 21267235 1 17313965029645291447 21521721 280 18201722842773076362 21637258 2 12901543551122733596 21792934 111 17531517677508596124 22122407 14 17774730856754266664 22224240 67 18411138038943596822 23081809 10 15698006197749709302 23522609 53 14835864879651233050 23559900 14 17313392218836978549 23569914 152 9219907918113506720 23576562 1 15266479863794463721 24771293 8 18262517108916671660 2838139 119 17346314925989179312 3004659 81 16298683719704304382 335352 9 17313114021279114983 3383291 50 16733272317126294131 34797466 226 17989491792791425902 350125 39 17313398806847280071 394071 54 18272654558853816748 397830 11 18340775947997231266 4058900 60 15626234498024944846 4093350 32 18060424578076222150 4169191 19 18131353037738796032 4340502 62 18040998432501697562 474113 269 15068610608887881507 5104073 3 17823130134432094288 5265222 85 13829838158569149244 5364581 5 18189054372840529404 6328613 192 15985104124174343800 6608658 132 15482402983854096914 > 611.52 19.85 2.14 2.05 17.48 0.18 0.35 10.1 11.61 1.31 0.13 0.38 0.31 2.18 > 1267.11 > 350.2 > 2 5 10 $$$$