5942398 -OEChem-04232417593D 42 45 0 0 0 0 0 0 0999 V2000 -0.1607 1.3475 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.6045 2.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 1.1322 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -0.7106 -1.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 -1.0838 1.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 2.4953 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 0.0525 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.1394 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.7777 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 0.7037 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 3.1129 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 3.3143 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 0.0740 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 -2.3446 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -1.5724 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -1.1390 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 -2.3369 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.1036 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -0.2518 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -0.2022 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -0.6444 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 0.1581 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 0.2511 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 0.6116 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.6577 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 2.4854 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 4.1478 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 3.1177 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 2.5637 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 2.8271 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 4.2837 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 3.5405 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 0.9869 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -3.2741 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -2.6383 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -1.1588 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -3.2682 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.7421 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 0.1279 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 0.2947 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.9293 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 1.0114 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 27 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 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 5942398 > 0.6 > 2 3 5 6 1 4 > 33 1 -0.57 10 0.62 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.49 19 0.1 2 -0.57 20 0.09 21 0.69 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.66 6 0.3 7 0.12 8 0.03 9 -0.01 > 2.2 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 6 11 12 hydrophobe 5 3 7 8 9 10 rings 6 19 20 22 23 24 25 rings 6 4 5 18 19 20 21 rings 6 7 8 13 14 16 17 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 005AAC7E00000002 > 92.3358 > 45.818 > 10319926 262 18127951050183827650 10366900 7 18410008870745893155 10369192 42 16555913520124420320 10498660 4 18270401585970818800 10670039 82 18410300185851141004 10906281 52 18269839719129618013 10937287 8 17621889682244429121 11059845 2 17690257341171010136 11595378 159 18261386732772652186 12107183 9 17612017192938919418 12173636 292 18053941750039553765 12236239 1 18040149630446048266 12390115 104 17915752981319508273 12403259 415 17561359591328123450 12553582 1 18340766035613696879 12596602 18 17676490583259237970 12788726 201 18407758140742885963 12916748 109 18412549829522775478 13140716 1 18339920545663291371 13782708 43 17275107236516277038 14294032 229 18265059033771792541 14739800 52 18264192773327771696 15183329 4 18114194004221734438 15806764 133 17490148612479854792 15961568 22 18198051689581445896 16087824 20 18412263897483309061 17138139 8 17534613008641754043 17349148 13 18113334210732643186 19377110 9 17967540055895911193 20511986 3 17822278089702731228 20715895 44 17320685081653766325 21033648 29 17060329704429215632 21033650 10 18194147173492880644 21049683 271 18044661030435200461 21065198 48 18040428854965150810 21267235 1 18269560597674016999 21792961 116 17131846344196409436 22182313 1 17489295378682230418 22907989 373 18263913363987581277 2297311 6 18272940448618850055 23557571 272 18131073722834741989 23559900 14 18201155550402152865 25147074 1 18041555845703957458 335352 9 18341046403079345007 341906 21 18410285879146409080 34797466 226 17917159402435179788 3633792 109 17241030033934332299 4015057 19 13263249977122536023 46194498 28 17703796972374540812 469060 322 18338532893000406441 474 4 17095813200079736758 5281201 14 17346885550574294072 6823239 73 18131627907139922320 7237137 82 18335416864210165133 7495541 125 17275106154532274582 7808743 9 18268998591859104992 9849439 229 17836361545555613561 > 487.81 12.57 2.73 1.5 6.7 2.25 0.28 -0.9 -3.02 -4.95 0.08 2.49 0.07 -0.96 > 1087.829 > 258.7 > 2 5 10 $$$$