94391 -OEChem-09272321023D 50 52 0 1 0 0 0 0 0999 V2000 -5.0959 -1.0123 -0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -1.9181 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -0.3313 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6697 0.9654 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0688 -0.1254 0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1447 2.0186 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -1.4983 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 1.2858 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 1.8743 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 0.6549 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -1.8513 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 1.5705 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.6584 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.4118 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 -1.1225 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 1.7016 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -0.8943 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 0.1546 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.4542 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -0.1166 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -1.0109 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -0.7289 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.6059 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 1.9726 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 3.0320 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -2.3907 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.2483 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 1.9705 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 1.2937 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 2.8548 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 1.2366 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -2.3934 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -2.5320 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 0.8652 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 2.4591 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 1.8957 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -1.4789 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 0.1292 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -0.1144 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 2.7325 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.9161 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.2902 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 -1.6492 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 0.8347 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -2.0177 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -1.1108 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -0.5790 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 -0.0941 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -0.8258 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -1.7246 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 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 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 94391 > 0.6 > 1 2 4 3 > 17 1 -0.65 10 -0.14 11 0.14 13 -0.14 15 0.66 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.14 4 0.14 40 0.15 41 0.15 42 0.15 43 0.5 5 0.06 > 3.2 > 7 1 1 acceptor 1 2 acceptor 3 1 2 15 anion 3 20 21 22 hydrophobe 6 10 13 16 17 18 19 rings 6 3 4 5 6 8 9 rings 6 3 4 7 10 11 13 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 000170B700000001 > 77.5288 > 35.615 > 10062212 137 18335412439734187706 10366900 7 17894912940214085362 11046707 91 18272087218752410663 11089746 13 12252184112972640860 11132069 177 18343581841398997682 11315181 36 18273217465983906008 11578080 2 16300622029359260495 12166972 35 16950566631312931471 12236239 1 18059581329882771819 12403259 226 18335697290640095464 12403259 415 18408603660784559696 12403260 363 18261106379194174268 12403814 3 18334016082064253713 13140716 1 18191877922826418194 13224815 77 18272082807821101824 13288520 33 18060702796892761063 13583140 156 15864069913810460128 13862211 1 18408038511834035842 14251751 93 18341043051659714446 15163728 17 15286458961213537519 15196674 1 18408040723573349084 15209289 33 18412548720951597906 15788980 27 18408605851127586154 15848702 151 17917721183904295390 16752209 62 18260820497543841570 16945 1 18187361090488931609 17349148 13 18410013226259163378 17357779 13 18187354472023553949 18186145 218 18412542106834019144 18927931 339 18114471097192300266 19862831 5 18408887321841094944 200 152 18201718457315834152 21267235 1 18410581707872219807 21637258 2 16702012119691532407 22393880 68 18335695001696424380 23402539 116 18333725806298588012 23493267 7 17313100860813654225 23557571 272 18131918147727892382 23559900 14 18272649061311450456 2871803 45 18335128826322608591 3004659 81 17895197650488443498 3286 77 17632012069376988801 335352 9 18334857186393958861 34934 24 18116146671867665457 350125 39 18334860497919576521 5104073 3 18407761447699236984 559249 180 17969212344794954250 59755656 215 18335981991353328727 9709674 26 18337956804552076340 > 441.01 10.38 2.08 1.28 9.23 0.35 0.14 -3.12 -1.92 -1.04 -0.27 -0.39 -0.07 -0.01 > 939.569 > 244.1 > 2 5 10 $$$$