70635444 -OEChem-05072417323D 47 49 0 1 0 0 0 0 0999 V2000 -1.6207 1.9661 -0.3275 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -0.5743 2.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -2.4026 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.1359 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 -0.6553 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -2.0784 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -0.3174 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.0799 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -1.3623 -2.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 0.7792 1.0654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4329 -0.2212 1.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3598 -0.0724 -0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3478 1.4451 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 -1.2573 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 2.2601 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 1.7364 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -0.6380 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -0.8932 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 0.4941 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -0.3296 -1.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7151 0.1178 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 1.4260 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -0.7787 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 1.8379 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -0.3671 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 0.9412 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 1.1750 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 -0.6417 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3682 2.0224 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 2.0679 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 3.3372 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 1.2111 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5728 1.4119 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.8078 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 1.0372 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 0.0811 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 1.2159 3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 0.9916 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.5257 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 -1.5121 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -0.9869 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 -1.5990 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 2.1345 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -1.8090 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 2.8564 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 -1.0660 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 1.2614 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 70635444 > 0.8 > 1 19 34 32 2 10 22 24 35 31 6 15 29 27 14 17 16 20 30 33 9 21 13 5 28 26 8 23 7 18 25 11 3 12 4 > 33 1 -0.45 10 0.44 11 0.54 12 0.36 13 0.23 14 0.58 17 0.66 18 0.57 19 0.28 2 -0.54 20 0.47 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.37 4 -0.65 40 0.5 41 0.36 42 0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.59 8 -0.65 9 -0.99 > 6.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 3 13 15 16 hydrophobe 3 4 5 17 anion 6 21 22 23 24 25 26 rings 7 1 7 10 11 12 13 14 rings > 26 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 0435CFB400000001 > 69.6772 > 60.955 > 10090160 65 17561367266714490158 11370993 70 18411138026517540046 11552529 35 13047386093029965472 12166972 35 18260554437400409340 12236239 1 16081086008695138240 12403259 415 18409738352536494884 12403260 363 16877667889225440357 12553582 1 15195563477084524285 12633257 1 15140681419152082434 12788726 201 14835858222230241283 128620 24 16415203364713726436 13402501 40 18411417319582558804 13533116 47 18187643570921136530 13583140 156 18336270136846721258 13911987 19 17273707644513935200 13914758 101 14779535778289697759 14251764 38 18334861657925010052 14466204 15 15213286509355151246 14617045 38 10303824193484063524 14787075 74 17561084734854064410 14790565 3 17692819186285175641 14840074 17 14620799309714220081 15537594 2 15123510306773273429 17349148 13 17022912237167392108 17492 89 16557082056092397734 1813 80 13973961004355279872 192875 21 17023192646849853860 19489759 90 17748825219730405404 200 152 17132117927019508896 20715895 44 18339644430236501776 21033648 29 18409161139281851568 21315764 268 18187921828698180724 23402539 116 18335419054036668589 23557571 272 18411423911961283917 23559900 14 18198342858372903950 312423 11 15912226217379647414 345986 75 13696686184139406236 351380 180 18408041810511285404 3737641 26 10015597129005708580 404807 14 17114097764855002674 4058900 60 8930845323313900230 4325135 7 17988643020890030255 474 4 15864070961967044706 5104073 3 18188494562296471499 5283173 99 18341331102411079696 7226269 152 17603867772010836564 77296 10 18187361009085584818 9981440 41 17822014181522186795 > 494.63 12.78 2.07 1.96 7.61 0.45 0.64 3 -1.99 -1.41 -0.26 0.25 -0.22 1.06 > 1038.492 > 281.8 > 2 5 10 $$$$