8428600 -OEChem-05072413543D 43 45 0 0 0 0 0 0 0999 V2000 2.5320 0.5988 1.6018 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -4.1873 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -2.1975 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -0.0623 -0.8892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -1.1508 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -1.9617 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 0.1415 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 0.1878 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -3.2955 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 1.3016 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 1.5026 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 0.4376 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.0775 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.2795 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.9136 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -3.1344 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 0.6168 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 -0.1092 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 1.8838 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 1.4711 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 2.1050 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 0.4259 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 0.0676 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 2.0881 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -0.9336 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.7527 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.3824 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -2.1678 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -3.8687 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -3.8786 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 2.2000 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 0.9628 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 2.0897 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 0.8965 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -0.3892 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 1.2977 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.4281 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 0.5596 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -0.0766 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2629 3.1209 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 1.4146 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4720 1.8804 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -4.0936 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 43 1 0 0 0 0 3 16 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 8428600 > 0.8 > 1 28 24 39 27 37 19 15 29 41 44 25 20 34 16 43 33 9 30 22 18 42 38 35 26 36 40 8 12 2 32 11 21 7 23 31 6 3 5 10 14 4 13 17 > 33 1 -0.08 10 -0.18 11 0.03 12 0.04 13 0.23 14 -0.15 15 -0.15 16 0.66 17 -0.15 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.5 5 0.14 7 -0.09 8 0.33 9 0.06 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 16 anion 4 5 6 7 9 hydrophobe 5 1 4 8 12 13 rings 6 11 14 15 19 20 21 rings 6 12 13 17 18 22 23 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00809C3800000001 > 57.2991 > 40.728 > 105312 117 18335697196219004013 11796584 16 18412547579630247574 12236239 1 17603305938680041256 12293681 4 18059858342220131688 12597179 24 18271528602358201287 12616971 3 17167858665267320100 12643181 29 18341616963530640134 12788726 201 18046636864935000378 13052359 8 18408886248215478035 13540713 4 18058442283044347168 14931854 50 18197753606550861855 15183329 4 16200148751576701912 15629462 23 16701473251049865281 16752209 62 18335410326626537475 17844677 252 18338518676727221280 200 152 14692564404069200652 21033648 144 18338783607543539036 21033648 29 17703494589338316842 21236236 1 18412824711645520071 21360443 126 18408603652315347119 21424621 283 18200317593629738465 21792961 116 17632590353619086804 22182313 1 17845672411961490806 22224240 67 18340488877290115457 23557571 272 18343020047023868026 23559900 14 18272373045406633742 23576562 1 18041570246587565468 25147074 1 17895461571321944978 25269216 80 17897754117960151502 3759504 43 18411416185547097245 4058900 60 18122627150552643065 4073 2 18272087210853442616 4409770 3 18338512045356362191 4921388 177 18412262852276025924 5486654 2 18411135797577368701 59755656 520 18338232674390795901 6669772 16 18266743484767802967 7237137 82 18336269054097964980 > 481.04 13.7 3.46 1.32 12.59 5.07 0 -6.45 1.12 -7.31 -0.64 0.66 -0.24 0.93 > 1022.942 > 269.8 > 2 5 10 $$$$