1118938 -OEChem-04252413093D 46 48 0 1 0 0 0 0 0999 V2000 1.5139 0.3233 2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -3.5039 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 3.3507 -1.1513 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1188 2.2302 -2.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -1.9774 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 1.3893 1.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 2.5009 -1.2955 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5212 -0.8034 0.6943 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7492 -0.2136 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 0.2294 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -4.3129 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.3243 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -3.2456 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -0.2321 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 0.8697 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.8758 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 0.8572 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 0.4967 2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 0.3067 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -4.4489 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -5.6567 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 1.8255 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 1.4463 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 2.1106 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 1.4061 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 1.9423 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 1.9094 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -1.1763 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 -1.8597 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -4.0054 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -0.6506 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.6336 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 -0.0133 2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 0.2944 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -5.1962 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -3.4958 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 -4.7469 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -5.5591 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -6.0430 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -6.4011 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.6682 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 2.8440 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 1.4189 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 0.7384 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 2.3707 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 2.3138 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 27 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 1118938 > 0.8 > 1 22 37 24 23 10 30 32 25 36 34 18 20 26 27 13 35 19 2 14 11 33 29 31 7 16 21 12 17 6 15 9 3 28 8 5 4 > 35 1 -0.53 10 -0.14 11 0.06 12 0.08 13 0.57 14 -0.15 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 29 0.37 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.73 6 -0.62 7 0.91 8 0.59 9 -0.14 > 6 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 3 11 20 21 hydrophobe 6 10 16 18 22 23 24 rings 6 6 15 17 25 26 27 rings 6 9 12 14 15 17 19 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 001112DA00000001 > 78.2201 > 55.934 > 10165383 225 17835007093089327817 105312 117 18341622533485966596 10721379 63 17766562352753217653 11101153 10 17400934488722857324 121448 382 18272927245720538061 12160290 23 18194139618097131507 12788726 201 18119791754244800331 13004483 165 17621609731658926182 13134695 92 17401766320401902719 133893 2 17837497353993114715 13681431 1 17473552347699659203 13911987 19 18410857650989686093 13955234 65 17907884815838715251 14202776 33 17905065986095959524 14856354 85 16226627259595628000 14955137 171 17837232379949322978 15163728 17 18336551495253114413 15219462 58 17695025137269280658 15463212 79 18189332532202006784 16988056 13 17109582087198866493 17980427 23 17240489113232072309 17980427 26 17627257587935798353 1813 80 17189548992514416466 20600515 1 17257075499197323634 21033648 29 18409732846294261680 21120745 212 17546190930442738813 21304303 282 18124565765018116287 22907989 373 18054231204569355756 23559900 14 17099199498404217657 24941158 1 17686877446458326653 3057174 1 18341328877549234759 3380486 145 16623192730404942263 376196 1 17824529791075546957 469060 322 18189909771954739755 495365 180 18191864530949544668 508180 173 16241243810440620749 59025328 239 16539290665238423671 59755656 520 18272384065348573472 633830 44 17772770293803078673 6442390 28 18198931200045969971 6677587 24 16887734876403973597 7399639 24 18189636972696052473 81228 2 17979370968240582011 9862522 239 17967813859771107972 9925002 15 17686365443528347253 9981440 41 18262794069271214185 > 517.23 8.1 5.87 2.1 10.1 10.38 0.15 -9.33 0.81 -8.71 1.88 -0.77 -0.97 0.72 > 1127.164 > 280.8 > 2 5 10 $$$$