60196429 -OEChem-03282402203D 49 50 0 0 0 0 0 0 0999 V2000 -0.0435 -2.6713 0.0367 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -3.3750 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -2.8216 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -3.1166 1.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.7285 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -0.6109 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 0.0377 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 1.3998 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.9556 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 3.1490 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.6467 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 0.7285 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 0.7089 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -0.2910 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 0.3438 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 2.3931 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 2.0484 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 3.5048 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 3.4796 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.5870 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 -1.5636 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -0.4538 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -0.4291 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 3.8706 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -2.6688 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 0.9943 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -1.2853 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.2650 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 3.4570 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 2.8388 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 3.2963 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 4.5704 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 2.9432 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 4.5450 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 3.2531 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4309 2.9169 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 -0.6467 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -2.4012 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.6924 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -0.6239 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -1.6344 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -2.3794 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -1.4319 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8171 -0.6237 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 0.0931 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 -1.4154 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.1274 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -0.5811 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -4.3333 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 49 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 60196429 > 0.6 > 1 19 10 16 8 5 15 12 20 3 11 14 2 18 17 6 13 7 4 9 > 20 1 1.49 10 0.14 11 0.14 12 -0.15 13 -0.14 14 -0.15 15 0.14 16 -0.15 17 -0.15 2 -0.68 26 0.15 27 0.15 29 0.15 3 -0.65 30 0.15 4 -0.65 49 0.5 5 -0.14 6 -0.14 9 -0.01 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 18 19 hydrophobe 3 11 20 21 hydrophobe 3 15 22 23 hydrophobe 4 1 2 3 4 anion 6 5 6 7 8 9 12 rings 6 7 8 13 14 16 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0396864D00000001 > 86.5821 > 45.753 > 10319926 262 18198035077353950424 10411042 1 17907015428422313686 104564 63 18410293601138651241 10693767 8 17986654069255576199 10967382 1 17978792633629546260 11680986 33 18051418361651508224 116883 192 18341617078845397428 12403259 226 18342174522376457904 12422481 6 18268170689857493755 12507560 14 18124602135212388075 12553582 1 18266745873043081348 12788726 201 18338519746005428896 13140716 1 18122627420729186570 13583140 156 14620525505649183982 138480 1 16465865235126563541 14022347 108 18116997886745181008 14178342 30 18268144271471782288 14251751 93 18339361868542829320 14790565 3 18266476449856185057 14955137 171 18122080950966343043 15042514 8 18337955713219537291 15927050 60 18053387587346165733 16752209 62 18336253596489508936 16945 1 18341050804149464902 19591789 44 18339369578024956296 20510252 161 18342738546077413544 20600515 1 17913507992695888265 20739085 24 18047218472627178609 20775438 99 16543786018465692063 20905425 154 18341615850195035654 21285901 2 18201451310344917886 22182313 1 18198634241348218582 22907989 373 18187086173701020453 23184049 59 18195256739401869067 2334 1 18194402414746283801 23402539 116 18271238430109346831 23419403 2 16318005334106185127 23558518 356 18262525779643297531 23559900 14 18054224603753513888 23566358 2 18196363724404466365 238 59 16816549061763725525 266924 87 18338789031733000527 2748010 2 18196379121471968366 283562 15 18411133649723988033 3027735 51 18413106130608392131 3084891 72 18337382846334354954 3091708 16 9201125072687413232 350125 39 18410582794304202192 352729 6 18410013272923528884 58807428 26 18120933911061274928 589210 1 18194401087506229419 59554788 170 18265905824463513260 59755656 215 18341619148692502143 7364860 26 17620188737644638520 81228 2 18338238296429510296 9862522 239 18339637837149888057 > 459.57 7.19 4.59 1.14 7.03 0.92 0.06 -0.57 -0.01 -4.18 -0.07 -0.24 -0.14 0.02 > 961.284 > 265.4 > 2 5 10 $$$$