5157266 -OEChem-04242423523D 51 54 0 0 0 0 0 0 0999 V2000 -1.8964 2.2148 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -2.7217 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -0.9956 -1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.6811 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -1.0371 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -1.9292 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -1.5458 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 -2.0824 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 -1.7012 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -2.5857 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 2.1740 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 2.2542 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 0.6878 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 -0.5575 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 3.6943 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 3.7758 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 4.3607 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 1.0817 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.5848 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.0787 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -1.2081 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 0.4251 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -2.1536 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -0.5185 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -1.8065 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.0348 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9220 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -1.5149 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 -0.8558 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -2.5140 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -2.7772 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.1153 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -0.7123 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -2.1294 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -2.6193 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -3.6127 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.7657 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 1.7373 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 1.8897 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.9746 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 1.8599 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 3.9662 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 4.0694 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 4.2056 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 4.0651 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 4.2126 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 5.4410 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 1.4233 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -3.1650 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -0.2485 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 -2.5409 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 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 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 5157266 > 0.8 > 1 6 4 9 3 8 2 7 10 5 > 22 1 -0.57 11 0.37 12 0.37 13 0.11 14 0.11 18 0.47 19 0.47 2 -0.57 20 0.09 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.87 37 0.4 4 -0.84 48 0.15 49 0.15 5 0.37 50 0.15 51 0.15 > 5.4 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 6 13 14 18 19 20 21 rings 6 20 21 22 23 24 25 rings 6 4 11 12 15 16 17 rings 6 5 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 004EB19200000001 > 65.7578 > 45.694 > 10074138 170 17759219818028794648 10162869 55 18055923096633776281 10369192 42 17273390947090536850 107951 10 17472437911392924156 10930396 42 17760041252457570098 1100329 8 18411705417319608091 11578080 2 17823115917726725012 11963148 33 17546443840236561895 12156800 1 15624013463357432496 12160290 23 17622144790326465812 12236239 1 18041004977652399270 12553582 1 18410006598529104735 12633257 1 18341909459055425843 12788726 201 18044943368189108930 13004483 165 18118114767220741018 13140716 1 18268144258476026000 133893 2 17978479225687112838 13533116 47 18264772250199361435 13540713 5 18057608862105309247 13941206 138 17614291386865423708 13955234 65 18192439790579936561 14022347 108 18268167386954400262 14178342 30 17984997990010694787 14466204 15 18193840345514171137 14787075 74 18186807971963908458 14955137 171 18340781372240498831 15042514 8 18122627150030124086 15163728 17 11167652273867166050 15475509 35 17605012441083019019 15664445 248 18341628009732825574 15927050 60 17835807769556793246 17980427 23 17846487154145357789 1813 80 18408600344884820538 20028762 73 16108124421157345582 20567600 347 17688306102604039736 20600515 1 18129109917821614804 21033648 29 17202753800809633387 21421861 104 18338234989151542896 21796203 349 18048355276960334986 2255824 54 18263086667943715135 2297311 6 18199477567378977310 23366157 5 18190180276793821997 23419403 2 16189096524617121087 23559900 14 18201163234309330367 25147074 1 18129667534116653463 3411729 13 18199466739502400616 345986 75 17751063718378892538 350125 39 18340216258277473741 394222 165 18124321767930915273 43471831 8 17691681607543557671 4409770 3 17683512944908918197 5104073 3 18269853063635517307 59554788 191 18339080393924906069 7097593 13 18268136720591903362 7364860 26 18270685405772605396 90316 7 18193554467573489746 9981440 41 17545598315144793465 > 492.79 8.3 4.94 1.31 3.85 5.84 -0.12 -8.2 -1.78 -4.25 -0.16 -0.96 0.06 -1.23 > 1062.492 > 267.3 > 2 5 10 $$$$