107166 -OEChem-03292407253D 45 47 0 1 0 0 0 0 0999 V2000 -3.3604 0.2783 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -0.6760 0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8020 0.4734 -0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3541 -0.7859 0.2565 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1441 0.5411 0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3696 0.5808 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 1.8070 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -2.0103 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 1.6798 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -1.3686 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 -0.8163 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -1.9408 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -0.4548 2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -0.9713 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 0.9844 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 1.5118 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 1.1673 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 0.1998 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -1.4590 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.5955 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 2.1568 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.3019 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -2.8184 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 2.6346 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 1.5337 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -2.4538 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.9156 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -0.7852 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -1.0800 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -1.8299 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -2.8950 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -0.7610 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.5846 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -1.0571 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.8653 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -1.7003 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 0.1652 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 1.3416 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 1.7935 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 2.5585 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 1.4706 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.2194 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 0.5059 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 1.3457 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 2.1290 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 107166 > 0.6 > 1 23 8 12 21 3 16 19 29 22 24 6 26 10 30 17 14 20 31 13 9 18 7 15 27 5 28 11 2 4 32 25 > 3 1 -0.56 14 0.28 5 0.28 > 1.8 > 5 1 1 acceptor 3 6 16 17 hydrophobe 5 1 4 5 10 14 rings 6 2 3 4 5 7 9 rings 6 2 3 6 8 11 12 rings > 17 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0001A29E00000001 > 69.9463 > 25.547 > 10062212 137 17972314015198671434 10863032 1 18059855077564366477 11132069 177 18336539499519797696 11578080 2 17985236652253005833 12202030 40 15410899565008881742 12423570 1 11436298277701098739 12491281 212 18271821106741940169 12932764 1 18272660025608459432 13140716 1 18411420566166066411 13221675 6 18263935349202190038 13299463 15 18342729745609834679 13538477 17 17631742555905147273 14115302 16 17631169684619593411 14250199 8 18260835869020784396 144361 1 18263352595291638985 14817 1 16830605686548519146 15536298 74 18343860005140636822 15775835 57 18342749498148702132 15852999 172 17822565139868738850 16945 1 18187089450865989732 17844478 74 17604733078686475729 18186145 218 17385443228209987062 19422 9 18343589516526810551 19765921 60 17677038174377791187 21501502 16 18271806791721333446 21947302 44 18114184142180055322 22112679 90 18201157672236874673 22802520 49 18342748424354351458 2334 1 18410577326741768830 23402539 116 18125983095967878326 23419403 2 14573979897000968801 23493267 7 17168718564769538208 23557571 272 17560795606018590698 23559900 14 16630533878155583654 23598291 2 18200041633279603214 25 1 18040158443570915596 2748010 2 17471859576481175024 3082319 5 18342176673981084558 3286 77 17917705821085767624 353137 74 18339916116829315855 474 4 18114466746511612412 528886 8 18409728482269144858 63268167 104 18408603669131361897 6992083 37 17764589815696777722 7364860 26 18271519806681643502 77492 1 18272657818111222931 7832392 63 18267304235644766157 8030462 33 18342181093512851574 90525 40 18130509617814784207 > 343.98 5.13 2.06 1.46 0.4 0.19 0.44 -0.3 -1.06 -0.65 -0.2 0.19 -0.12 -0.78 > 716.942 > 196.2 > 2 5 10 $$$$