69791278 -OEChem-04192416423D 46 49 0 1 0 0 0 0 0999 V2000 2.6217 -2.7352 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 -0.5317 -1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 0.0036 1.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 2.0039 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 1.2925 0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.7551 3.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -0.8214 0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 1.1866 1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6458 1.0578 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 0.8095 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 0.5009 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -0.1181 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.8521 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -0.6809 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 0.6975 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.6724 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -1.1757 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -1.3851 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0766 -0.3939 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 2.9057 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -1.3190 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -1.2923 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 1.4359 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -0.5304 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 0.8352 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -3.3745 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 -1.6504 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 2.2587 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 1.3840 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -1.9128 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 1.3063 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 0.9744 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 3.4510 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 3.6380 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 2.4639 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 -2.1749 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -2.3587 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 2.5066 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -0.9990 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4373 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -4.4376 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -2.9740 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -3.2894 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5857 -2.5982 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -1.5966 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9933 -1.6035 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 12 2 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69791278 > 0.8 > 1 40 30 29 41 4 33 20 25 11 22 2 35 6 23 27 14 12 38 24 34 18 5 39 16 21 17 3 37 9 31 13 7 19 15 28 10 26 8 32 36 > 34 1 -0.36 11 0.48 12 0.31 13 0.17 15 0.31 16 -0.15 17 -0.15 18 0.39 19 0.08 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 29 0.15 3 -0.62 30 0.15 31 0.36 32 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.99 7 -0.62 8 0.56 9 0.48 > 4 > 10 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 3 3 4 9 cation 3 5 7 11 cation 6 10 12 16 17 19 21 rings 6 14 15 22 23 24 25 rings 6 3 4 9 10 12 13 rings 6 5 7 11 14 15 18 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0428EE2E00000001 > 91.3819 > 50.816 > 10366900 7 18409730659891332755 10498660 4 17676482822285066901 10928967 22 16629950037006637686 11545043 162 13973688295586395779 12553582 1 16558459808159105308 12596602 18 15985103046042970931 12670546 177 18187646868933357732 12788726 201 17967522455442152945 13402501 40 18411421751951878475 13533116 47 17274250790504816075 1361 2 18261675994858016988 13673619 4 18060136557369197185 13690498 29 17989204833189269133 13911987 19 18265635319614160852 14251764 30 16989128655613659911 14420673 8 11671794749515072148 14617045 38 18411983581145461479 14840074 17 18272370893285523871 14931854 50 18342182141659439214 15082195 135 17968106330439051428 15188451 53 13254502176986644253 15324884 4 17829614207566842617 15475509 8 18335417946937744269 15537594 2 18060413634083145343 16110190 28 10303801073891542586 16994733 274 13984926408956583165 1813 80 15841557375046942240 19784866 140 17704077270128974024 20715895 44 10953728985591563951 21298829 104 14056990603932308263 21344244 181 17489037032474382590 21403212 168 10519715458135161159 21857420 4 16758011599424351590 21859007 373 12822748081179383843 221357 26 18412826889014643028 22393880 68 18264213513455376558 22950370 63 16773804688182080848 23516275 137 17416434063104547855 235170 7 18187080620402686612 23522609 53 17344098344169389161 23559900 14 18261671584000385189 2838139 119 12324232910490681319 2871803 45 18411700984754752426 312425 54 11455886949492345652 312425 83 17680144079956853444 3472631 163 16153430575094037582 351380 3 16989127556128360183 404807 78 17896888857621784379 4098825 35 18116432544542636781 439807 62 18411417285306976271 46194498 28 18261669384687083565 463206 1 18270395117892541431 465052 167 16917068914529985677 474 4 11386363712834534155 497634 4 18272660017272102693 54039377 194 17275114895070128870 58260988 587 15337975638257060434 6669772 16 17844237639935353544 7970288 3 16774080656820944654 8509985 295 9511462234117361298 > 519 14.92 2.64 1.65 4.62 0.8 0.8 4.16 -9.34 0.02 -0.51 -0.1 -0.48 0.47 > 1150.581 > 277 > 2 5 10 $$$$