70486007 -OEChem-03292403283D 38 39 0 1 0 0 0 0 0999 V2000 -1.3876 -0.4798 2.0920 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.3991 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -2.9993 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -0.7214 -0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5379 0.2850 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.4916 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 1.7414 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -0.5914 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -0.1812 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -0.0706 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.1510 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -0.3809 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 0.0293 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 0.1491 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 2.6867 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 1.3760 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -0.8660 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 1.5880 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 -0.6541 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 3.5578 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 0.5730 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -0.6224 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 0.0650 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 0.1596 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.8661 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 2.0059 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -0.8317 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 -0.1005 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 0.2645 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.6661 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 2.1829 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 -1.8321 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -3.3218 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 2.5438 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 -1.4447 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.6250 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 4.2212 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 0.7379 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 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 M END > 70486007 > 0.8 > 2 61 15 7 51 13 42 23 63 52 35 36 60 40 4 49 44 55 14 17 41 64 16 48 45 25 50 53 59 21 10 62 26 19 9 54 39 12 22 58 3 47 18 8 56 28 24 6 33 11 31 5 37 34 1 29 20 30 43 46 38 27 32 57 > 30 1 -0.19 11 0.66 12 0.19 13 -0.15 15 -0.29 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.3 21 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.2 6 -0.14 7 0.14 8 -0.15 9 -0.15 > 6 > 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 2 3 11 anion 4 4 5 7 15 hydrophobe 6 14 16 17 18 19 21 rings 6 6 8 9 10 12 13 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043387F700000002 > 51.7162 > 35.58 > 11405975 8 18338518534734857243 12236239 1 17489584541687609718 12403259 415 18040431058209689757 12507560 40 18408040697945756021 12633257 1 16733818843483944836 12730499 353 18337962280587873690 12769317 202 18200587120308079456 13167823 11 18412823556447393903 13533116 47 18335425625605753903 13583140 156 18341615953411101731 13631057 29 17698717335638300791 13675066 3 17967821522541006799 13955234 65 18410293588713127386 14022347 108 15575008216874309486 14251764 38 18271247101675392777 14289901 80 18413385449585301899 15342168 16 18266175218166751324 15536298 74 18041000609649014503 16752209 62 15285635448072864231 17844677 252 18340774737006260097 17980427 23 17170112805331669734 1813 80 14476957883243916249 18186145 218 17603865559796269039 18785283 64 18334569166762613096 20645477 70 18272092647570467838 20832881 197 18044094540680069754 21065198 57 18337671915060560767 21267235 1 17458925743006665867 21452121 103 18408316692523214688 21618674 25 18262236728565556496 21641784 216 16486986072339763897 21756936 100 17982162633355024868 23557571 272 17532389723025489923 23559900 14 18338795602721993074 239999 70 18272656710205385422 268830 7 18058467451436352041 2838139 119 18200583812983034996 2916195 48 18260543455116240161 3286 77 18189617151037086862 34797466 226 18131078147109993197 4340502 62 18339363070944177522 474 4 18340486776544705488 495365 180 18334577940943052890 5104073 3 18261397724221775801 621550 34 18187638115895399996 633830 44 18337380561690802247 67856867 119 18412538812783734426 77188 2 18051693244808558926 8272917 22 18413671309992445710 960060 61 12103573030093188056 9971528 1 17822015289391296063 > 413.16 11.81 2.86 1.15 6.09 0.79 -0.03 6.07 -0.95 -6.09 -0.24 0.23 -0.08 1.08 > 878.885 > 231.1 > 2 5 10 $$$$