628150 -OEChem-12282220063D 52 54 0 0 0 0 0 0 0999 V2000 -0.6387 -2.1729 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 2.6669 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -2.2630 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 -1.0092 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 0.2307 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 0.2493 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.9653 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -3.4941 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -2.5670 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 0.1682 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -1.0088 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 1.4242 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 0.1248 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -1.0550 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 1.3835 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -0.0179 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.3843 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 1.3186 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 0.1006 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 0.0077 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -0.1104 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1285 2.5563 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2845 -0.0468 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 3.0952 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 -3.8082 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 -3.2954 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -4.3485 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -1.7338 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -2.7571 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -3.4414 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 -0.7021 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 1.0334 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -1.9669 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -1.9908 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.3544 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -0.9548 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 0.7943 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 2.3077 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -0.8152 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 0.9424 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 0.0329 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -1.0558 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 0.6990 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 2.4425 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 3.4065 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 2.7901 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 0.9028 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8650 -0.1346 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5830 -0.8613 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 3.2761 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 2.3563 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 4.0330 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 628150 > 0.8 > 1 11 13 12 14 10 2 17 9 21 6 15 3 20 4 18 16 5 19 7 8 > 21 1 -0.36 10 -0.14 11 -0.15 12 0.08 13 0.14 14 -0.15 15 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 22 0.14 24 0.28 3 0.42 33 0.15 34 0.15 35 0.15 38 0.15 4 -0.14 41 0.15 7 0.08 > 5.4 > 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 3 3 8 9 hydrophobe 4 13 16 20 21 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 14 15 18 19 rings 6 6 7 10 11 12 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000995B600000001 > 83.9326 > 40.646 > 10 15 18201992254125396432 10319926 262 18341601668835023112 10411042 1 17978791534809762127 10675989 125 17182495101985129149 10838868 229 17977094666673013346 10906281 52 18200334142069988996 10967382 1 18338808827574793207 1100329 8 18410296942618335473 11045977 3 18201715176546610128 11315181 36 18187925127390955510 11578080 2 16843601828448376627 11646440 116 18201733846716633665 12035758 1 18341630225745610915 12236239 1 17821451270518616300 12403259 226 18125725840717821155 12616971 3 17022625295398868734 12788726 201 18129382601179807424 12838862 33 18338506444787605885 13140716 1 18340770463318628340 14466204 15 18410858780349125114 14790565 3 18194980556068187565 14844126 61 18337672026551103210 14866123 147 18261395606508266107 15021287 119 16732986422955315564 15348495 7 18271801385169794122 16945 1 18340488980210860599 1813 80 16732988587993612878 20554085 129 18127955439450174905 20600515 1 18337122214749386980 21279426 13 18195534696462657095 22122407 14 15769781294735188306 22182313 1 18056789617846033591 23198884 109 12319739181193671812 2334 1 17475244969179148695 23366157 5 17755586293040044132 23402539 116 18342735212934456333 23522609 53 17532397360316294556 23558518 356 18046350992291145133 23559900 14 18198926742160138934 23622692 118 18055628666916751439 2748010 2 17619641615062330655 3178227 256 18263945318929073593 335352 9 18410014368709811061 3383291 50 18261960742531579955 34934 24 18411699850741072031 350125 39 18337966679267666609 4409770 3 17895740803930302757 5104073 3 18194694875827059256 5364581 5 18125428959741620728 559249 180 18187362129860525894 58260988 114 16154005645883012491 59755656 215 18269563754337680734 7226269 152 18411980239275815912 9953998 17 18409719674372551848 9981440 41 18409455769210971395 > 482.17 13.89 3.18 1.06 31.95 0.49 -0.23 -1.78 -4.02 -4.62 -0.6 0.59 0.15 0.09 > 1026.081 > 271.2 > 2 5 10 $$$$