4332683 -OEChem-04252404473D 44 45 0 1 0 0 0 0 0999 V2000 -2.5136 0.6269 -1.8129 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.2365 -0.4095 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 2.4875 -0.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.8079 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 0.9878 1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -1.4744 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -2.7399 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.3100 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 2.0912 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 1.0386 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 0.4038 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -0.9233 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 0.4673 0.4854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0786 -0.3108 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 1.4046 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -2.9033 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -3.3706 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -3.6790 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.0171 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.8950 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 3.1089 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 1.5691 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 1.2193 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -0.5600 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 2.4393 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -3.9617 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -2.3902 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -2.5585 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -2.7733 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -4.3842 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -3.4467 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -4.7019 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -3.3095 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -3.7322 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.6493 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.4220 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 2.2274 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 3.6412 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 3.8661 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 2.5975 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 2.4001 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 0.8955 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 1.0465 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 0.9999 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 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 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 4332683 > 0.6 > 2 3 1 4 > 20 1 -0.34 10 -0.14 11 -0.14 12 0.08 13 0.48 14 -0.15 15 -0.15 19 0.66 2 -0.34 23 1.02 24 0.15 25 0.15 3 -0.34 4 -0.23 44 0.4 5 -0.68 6 -0.57 7 0.14 8 -0.14 9 0.14 > 3.4 > 7 1 5 acceptor 1 5 donor 1 6 acceptor 4 7 16 17 18 hydrophobe 4 9 20 21 22 hydrophobe 5 4 11 12 13 19 rings 6 8 10 11 12 14 15 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00421C8B00000002 > 72.8134 > 35.621 > 10165383 225 18124058946108434608 10670039 82 16535104351968269700 10871710 139 16387348676243621212 10967382 1 18338518508854186056 1100329 8 17403741047485936520 11578080 2 16734091337493869606 11680986 33 18337953389636403202 116883 192 16973361367082932510 121448 382 17770196560546984644 12160290 23 17764874988940900114 12173636 292 18123187076252917652 12553582 1 17764037869587134402 12730499 353 18410857668432565345 12788726 201 17474089378036872962 13140716 1 18411420622269432864 13583140 156 16808668118803075328 13681431 1 18125724483107443302 14022347 108 17331706555908093619 14223421 5 18335711554426802931 14614273 12 18263362650005225245 14790565 3 17833006205719171361 15042514 8 17688312708659847706 15309172 13 18194976355035660753 16752209 62 18051118491604136402 16945 1 18266464208818836410 1813 80 17554620490992933790 18186145 218 18199479916462291816 18785283 64 18264220140146925929 19591789 44 18268155442755441946 20510252 161 17839465831783318064 20600515 1 17685188605145941722 21029758 11 17835516029565559706 21033648 29 18127115597282653936 21160774 45 17907009934789175551 21524375 3 18267872863966777170 22182313 1 18113621179805624487 22907989 373 17686334682735294364 23114952 82 18335981952498007221 2334 1 18267589185534531168 23366157 5 18114185211632245322 23419403 2 17033100295226283450 23559900 14 18339071592951249928 238 59 18267281231868150455 2748010 2 18338244872140049506 3091708 16 9188468581808635770 34934 24 18049719612156066162 350125 39 18338244872140108122 352729 6 17979079615234378354 458136 41 18194710217460906720 532947 4 18342453708773955246 5845 1 8392586540208049234 59755656 215 18335988652594273583 6138700 20 18338524037284620470 7364860 26 18341050714224183450 74978 22 18193841440314243035 81228 2 17259897949956439986 84936 182 18201430359421016976 9709674 26 18336825304071423599 9862522 239 18192410052416211280 > 433.9 5.86 4.56 1.18 0.6 3.54 -0.06 -4.26 -0.08 -2.88 -0.43 0.21 -0.18 0.63 > 934.966 > 247.3 > 2 5 10 $$$$