70137772 -OEChem-03282418593D 37 40 0 0 0 0 0 0 0999 V2000 -3.0485 1.4743 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 0.5684 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -0.0812 -0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 0.8240 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 2.6878 -0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.2134 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -0.7680 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -1.1502 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 0.9318 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 1.3986 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -1.6484 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -2.4863 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -2.9743 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -3.3879 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 1.6540 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 1.0548 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 -0.0748 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 2.9940 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 3.4607 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -0.6118 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -0.5905 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -1.6647 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -1.6433 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -2.1804 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 -1.3809 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -2.8175 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -3.6965 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -4.4251 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 2.4937 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 2.9549 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 3.6466 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 4.5002 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 -0.2288 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.1934 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8636 -2.0829 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -2.0421 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -2.9995 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 15 2 0 0 0 0 5 10 2 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 70137772 > 0.6 > 1 21 22 29 2 19 10 26 27 3 24 17 12 23 28 9 30 20 5 18 11 6 4 15 7 13 16 14 8 25 > 37 1 -0.57 10 0.6 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.4 16 0.4 17 0.09 18 -0.15 19 0.16 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.62 6 -0.88 7 -0.15 8 0.23 9 0.27 > 3 > 9 1 1 acceptor 1 4 acceptor 1 6 donor 4 2 3 6 9 cation 4 2 4 5 10 cation 5 2 3 7 8 9 rings 6 17 20 21 22 23 24 rings 6 4 5 10 15 18 19 rings 6 7 8 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042E37AC00000001 > 76.4965 > 45.812 > 10090160 65 18187930642086921388 10616163 171 18196092148868631350 10622 236 18201139036780791439 1100329 8 17978507860566338692 11135609 187 18119530087852534981 11552529 35 18058446504453717680 11578080 2 17986648446795193457 12553582 1 18411411821855263967 12596599 1 17986969461081879578 12788726 201 17917723409198378395 13004483 165 18267013969386822473 13009979 54 18130791096912629250 13140716 1 17907852152127138512 13911987 19 17825967076158764636 14117953 113 18054505803788767799 14576447 43 18411701019209306366 14767858 380 18262534688207083076 14787075 74 18058447784918857496 14931854 50 18267018556100918879 15537594 2 18340503213199567059 17349148 13 18114173130068349730 17492 89 18265895757060600138 19026451 147 18189593047438412163 20028762 73 18341891901224436222 20291156 8 18341608213880047327 20775438 99 17686569720484059245 21634736 98 18126846225127137191 2255824 54 18193554703844443157 23379529 103 18056767524745532182 235170 7 17240754121040367423 23559900 14 18192423074836485984 238 59 18043808908179966355 339767 52 18341315713616961651 4283 87 18341607174440121527 46194498 28 17386844096777178887 463206 1 18337111275673379275 7064713 232 17702668718434924987 > 463.13 8.87 4.2 1.14 3.36 0.77 0.04 -5.89 1.09 -1.74 -0.06 0.99 -0.21 -2.22 > 1045.163 > 241.2 > 2 5 10 $$$$