5859332 -OEChem-04252405263D 54 57 0 1 0 0 0 0 0999 V2000 5.5030 -1.5173 1.5278 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 2.9110 -1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -1.3099 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -2.2779 -0.8409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 0.9553 0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.4720 -1.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7346 -0.5349 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -1.5827 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.1972 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 1.8019 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.9530 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -1.8125 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 3.2647 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 4.1738 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -0.0259 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 2.9995 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 4.3388 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -0.4718 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 -2.9365 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -1.6136 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -2.6840 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 -0.2004 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -0.3025 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -0.6562 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.7581 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -0.9350 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -3.0536 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.6359 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 3.7678 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 3.0781 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -3.0753 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 5.1511 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 3.7434 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 4.9162 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 4.8726 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -0.3415 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 -0.7096 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 0.4962 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -3.7663 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 -2.9593 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 -3.1505 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 -0.6476 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -1.8696 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -2.3587 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -3.5255 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -2.1412 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -3.0832 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 0.0138 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.1721 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 -0.7798 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -0.9705 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -3.7132 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 -3.5669 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 -2.8413 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 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 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 5859332 > 0.8 > 1 2 4 3 > 28 1 -0.33 10 -0.12 11 0.03 12 -0.04 13 0.14 15 -0.14 16 0.49 17 0.06 2 -0.57 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.23 3 -0.42 31 0.4 4 -0.5 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.42 7 -0.12 8 0.37 9 0.49 > 4.2 > 9 1 2 acceptor 1 27 hydrophobe 1 4 donor 3 3 5 9 cation 4 8 18 19 20 hydrophobe 5 3 4 7 9 12 rings 6 10 11 13 14 16 17 rings 6 15 22 23 24 25 26 rings 6 5 6 7 9 10 11 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 0059680400000001 > 82.9204 > 45.802 > 10074138 170 18120357766615217336 10165383 225 17338465292881675136 10369192 42 16700599325224325272 10906281 52 18196946482895477013 10930396 42 17909786012923963874 1100329 8 17835524095746451740 11578080 2 17751059492052049805 12160290 23 17761451882847334688 12422481 6 18057898947742706466 12553582 1 18341613767235974742 12633257 1 18337689597873844579 12644460 14 17979654642667309251 12788726 201 18336562550883439014 13004483 165 18411410709453297240 13009979 54 18261398797974038254 13140716 1 18412829070779271873 13383661 66 16589462789099139754 133893 2 17470128889323330028 13533116 47 17974007555606795667 13583140 156 17759817227153671091 14178342 30 18194968435553725758 14420673 8 17619907263249202926 14713325 29 18196086634663490386 14787075 74 18044106871795004908 14844126 61 18338506439737920778 14955137 171 18268439090764142950 15042514 8 18265614286404554836 15475509 35 17534926369967080891 15775530 1 17554624901887521247 17349148 13 17631737213646676823 1813 80 18412547643242023102 19319366 153 17829343723738392308 20600515 1 17917430981385019621 21033648 29 17203336589385604883 21120745 212 18336553716310102844 21344244 78 18128533954380706491 21421861 104 18193279812973781489 21796203 349 18047222848877236674 22182313 1 17986122815801498847 229495 10 17972304372849302141 23366157 5 17831861618103298725 23419403 2 15549325962117866093 23559900 14 17460027603707493063 23598288 3 18336257951591739150 2748010 2 17912102563775314503 3187 122 18339643339076814756 3380486 145 17982415438834119780 352729 6 18269282261532526965 3886686 26 17401766324644882706 4409770 3 18116985590697340069 484985 159 17534886503885414274 5104073 3 18052556632135607899 513202 73 18267028241574352906 5265222 85 18201439143942829958 7097593 13 18052813934017822639 7970288 3 18334290993968011426 79837 15 17692535516104669680 81228 2 18195233438946026716 90316 7 18343299275469094655 9981440 41 17483654737945056346 > 538.68 9.12 4.96 1.63 7.31 5.56 0.04 -10.93 4.73 -1.83 0.09 0.37 -0.7 -0.92 > 1153.593 > 304 > 2 5 10 $$$$