160020 -OEChem-04192400413D 48 52 0 1 0 0 0 0 0999 V2000 -2.1788 -1.0959 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -0.3386 -0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 0.6362 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5565 0.2084 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 1.0095 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 2.0530 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 0.1370 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 2.4936 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -0.5469 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -1.1819 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 2.9835 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -2.1602 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -1.6842 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.7648 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 0.1641 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.2073 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 0.3411 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 0.3698 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 0.4128 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 1.1100 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.2934 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -2.0604 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 0.6978 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 2.4692 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 2.0222 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 2.9727 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 2.8031 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.5328 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 3.0506 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 3.9975 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -2.9626 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -2.5269 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -0.3446 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -2.3965 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 -1.6798 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 -0.4220 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 1.1420 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 1.1883 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.3486 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.3551 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 -0.6046 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 0.9320 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 1.0051 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8835 -0.5591 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 2.1357 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 1.1826 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -3.3058 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -2.9172 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 160020 > 0.6 > 1 6 3 7 5 8 2 9 4 > 18 1 0.05 10 -0.15 12 0.26 13 0.27 14 -0.14 17 -0.15 2 -0.9 21 -0.15 22 -0.15 3 0.45 33 0.36 4 -0.33 40 0.15 47 0.15 48 0.15 5 -0.18 8 0.18 9 0.14 > 3.4 > 8 1 1 cation 1 2 cation 1 2 donor 5 1 4 5 7 10 rings 6 1 2 3 4 12 13 rings 6 3 4 5 6 8 11 rings 6 7 10 14 17 21 22 rings 6 9 15 16 18 19 20 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0002711400000001 > 35.3117 > 40.9 > 10319926 262 18269535210090383946 10411042 1 17906171003587270091 10498660 4 18412264995728781888 10670039 82 18334869290434738596 10906281 52 18336842926559551059 11488393 25 17273154409502862086 11578080 2 14044646344069423729 12107183 9 17684919212102008866 12173636 292 18195523693231406013 12236239 1 17821725048839981938 12390115 104 18129393609265343937 12403259 415 18060415846265349448 12403814 3 17458340832146813311 12596602 18 17240482541657445472 12788726 201 18334290994062255643 12916748 109 18411704305091474266 12969540 114 17346872347602031854 13140716 1 18120937471262368827 13402501 40 18130498747569374776 14739800 52 18192424393971973976 15183329 4 18336562517230745446 15196674 1 18410573942376130850 16087824 20 18411979149725149133 17349148 13 17894917342613585790 17980427 23 17967821547941766973 19377110 9 18113905948283786481 20510252 161 18343584023073618307 20511986 3 17895177918464232316 20645477 70 16630538297930191326 21033648 29 17489293188264974440 21033650 10 18193021277965550692 21065198 48 18113893850046722090 21236236 1 18412263930238938065 21267235 1 18339368577836049267 22122407 14 15864079770913574516 22393880 68 18269562641550689262 2297311 6 18271254892581634341 23227448 37 18201151178351993764 23366157 5 17898856742684992058 23402539 116 18410004472577951942 23557571 272 18272101490844346124 23559900 14 17911515398533248214 245318 6 17026020711770478748 283562 15 18411419514516263811 2916195 48 18201712994782189200 341906 21 18409444783106029944 34797466 226 17917158294428692748 34934 24 18337103472028668499 350125 39 18410857698001828161 469060 322 18264791968008595961 474 4 17458354048019730100 5104073 3 18337393716890956419 5486654 2 18410576218782800231 67856867 119 18263358093172070666 7808743 9 18337953389779334848 9709674 26 18269839718386105415 9981440 41 18260552207853531707 > 442.79 12.14 2.6 0.93 10.86 0.55 -0.04 3.01 -0.59 -3.36 0.03 1.3 0.11 -0.07 > 972.519 > 235.8 > 2 5 10 $$$$