56846683 -OEChem-05042402023D 55 58 0 1 0 0 0 0 0999 V2000 5.8625 -0.1836 -1.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -0.5979 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.3812 -1.1988 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3956 -0.5565 1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.0631 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -0.0958 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 1.0700 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 1.1883 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 1.0911 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.2751 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 0.7307 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -1.5429 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 0.6245 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.3326 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 2.4445 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -2.3283 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 1.7498 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 -2.8733 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 0.4205 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 0.4175 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 3.4442 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -3.6497 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 3.0958 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -3.9223 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 0.0098 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 0.0065 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -0.1972 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 0.9395 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 -0.7871 2.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -0.6935 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -0.7436 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 1.7313 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 1.7053 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.0069 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 1.6485 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 0.9316 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -0.0935 -3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -0.4961 -3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 2.7798 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -2.1777 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.5023 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -3.1128 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 0.5783 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 0.5716 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 4.4878 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 -4.4612 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 3.8679 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -4.9499 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -0.1350 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 0.6249 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.2968 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 1.7457 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 -1.1047 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -1.5905 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 0.1492 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 2 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 56846683 > 0.8 > 4 40 23 28 27 41 6 16 39 35 21 42 25 20 43 14 30 47 50 2 45 32 29 22 46 49 19 18 37 33 24 34 48 1 13 38 11 26 44 17 36 15 3 5 9 7 12 10 8 31 > 37 1 -0.36 11 0.31 12 0.31 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.84 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.1 6 0.37 7 0.14 8 0.37 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 10 12 16 18 22 24 rings 6 13 19 20 25 26 27 rings 6 4 5 9 10 11 12 rings 6 9 11 15 17 21 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0363695B00000004 > 133.9362 > 40.663 > 10319926 262 18272934929596346306 10928967 22 17676757726320517882 11036077 4 18336255774006494163 11443803 9 17201053917753340085 11488393 25 9578664368002104245 11545043 162 17988647419337552266 11552529 35 18338230574020101271 11582403 64 17630883790796872669 12128747 34 17701275641365624990 12422481 6 17896323502032262070 12616971 3 17531242825877845160 12633257 1 18409736161850277949 12788726 201 18048057425658101455 12988421 55 18123193399078241321 13004483 165 18054226807129707063 13009979 54 17972615539225086135 13583140 156 17560799952567874086 14068700 675 18267578199525503935 14840074 17 17385731300172354199 14844126 61 18338234972684044803 14856354 85 18411143554066259342 14950920 106 18338506534570222304 15230672 131 18195259828037970902 15250474 111 18261105292699609818 15320294 125 18115582630675754472 15326921 28 18048580535094842192 15348495 7 18201994443978468944 15357212 105 18199767984214465008 15475509 35 16528368705392558315 15513586 35 17772461550047877624 15537594 2 17676492756786749292 15799311 1 18335715910024800778 16988056 13 9788533615283218003 17780758 139 18337942463466364842 17844677 252 18342458188203513608 17980427 26 17693094064228315973 1813 80 16950862335241798959 19377110 9 17821725070637039424 19438510 23 16628575588022955105 20554085 129 18127964210190514545 21033648 29 17418091001467772576 21315759 148 18272655692645860362 21315763 191 18335700516903885218 21756936 100 18130213870308210433 23522609 53 17896907442219184580 23569943 247 14115575778931953516 3383291 50 18272085020431165163 3610482 184 18041579004441982182 484985 159 18262221292701378327 497634 4 18260268589809043788 508706 21 18273220802308630807 5104073 3 18339632430635661752 5265222 85 17985847032489593590 5364581 5 17986375897166459112 57527293 21 17128754680075201919 6009941 240 18060135402228314186 9896288 288 18337404764232708915 9981440 41 16916795020360397857 > 575.11 14.92 3.62 2.32 28.11 1.96 1.13 -0.84 -6.24 -8.47 -0.71 1.91 -0.46 -1.87 > 1259.231 > 312.5 > 2 5 10 $$$$