71117946 -OEChem-04192415523D 46 49 0 1 0 0 0 0 0999 V2000 -1.7340 1.7621 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 0.8116 -0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -0.3147 -0.9369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.2331 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 1.3021 0.0378 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4234 -0.8161 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 0.5768 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 1.1105 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 0.1602 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 2.2688 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 -0.6511 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 0.7974 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.0301 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -0.4300 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 -0.3018 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -1.4824 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7134 -1.3542 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.0476 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8047 -1.9445 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -0.1130 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 -0.1908 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -1.4305 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 0.9735 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -1.5060 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 0.8982 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6161 -0.3416 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 1.0618 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -0.2258 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 1.8814 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -1.7242 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -1.0744 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 1.8520 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 2.6447 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 3.1377 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -1.3441 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 1.4474 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 -0.0804 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 0.1186 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 -1.9425 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3344 -1.7157 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4973 -2.7643 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -2.3471 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 1.9473 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 -2.4712 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5635 1.8048 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6971 -0.4002 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 3 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71117946 > 0.6 > 1 5 4 6 9 3 8 2 7 > 37 1 -0.57 11 -0.3 12 -0.15 13 0.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.02 19 -0.15 2 -0.66 20 -0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.05 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.44 6 0.26 7 -0.24 8 0.71 9 -0.14 > 2.6 > 6 1 1 acceptor 1 3 cation 5 3 7 11 12 13 rings 6 2 3 4 6 7 8 rings 6 21 22 23 24 25 26 rings 6 9 14 15 16 17 19 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043D2C7A00000001 > 52.1526 > 30.549 > 10 15 18202003239712813958 10100884 174 16772088471366085359 10165383 225 9799701394579545175 10299344 5 17704070707624654422 10674148 151 17967535675926165641 11135926 11 16200148760076713372 11315181 36 17240486909829232021 12082328 90 18261387819510297668 12091667 2 18412822469604032909 12166972 35 18334860536970181140 12236239 1 18412823556594709980 12596602 18 18335419028688656768 12741549 16 18272937137985789633 13540713 4 17129320657716952853 13668630 136 18040718048335832266 13782708 43 17240485797385008770 13885169 127 18040713640966059692 13914758 101 11167945758078818398 14251764 18 17632576063461007142 14251764 46 16558749018519355927 14444916 359 17203337697708818094 14849402 71 16343133761688958992 15021287 119 18341609347672520133 15183329 4 16702013167674095212 15461852 350 16370727028369691086 15716309 27 18342458149200394567 15849732 13 18334856117495533668 17093844 174 17918276420729514337 18335252 98 18272936024707843086 18608769 82 18202280337912537478 19611394 137 18340210794392966162 21095123 145 15626221368278168119 21130935 74 18187644649021004034 21150785 3 16660362584745025066 21267235 1 18060702784656731440 21315763 28 18334011679944457756 21756936 100 14692854692750994983 23559900 14 13407375013315061638 23569943 247 17682678420896963986 23576562 1 10954323902960585611 249057 25 17749403546062899268 3009799 131 11602537636929843718 3178227 256 17775570853361813922 4339292 15 18339633534400240455 504579 68 7853566959972125826 5104073 3 17488195780886492291 5385378 56 15626233381802900822 5758199 1 15410898457176513398 58083652 198 16773503439281838073 59682541 35 18059856202909459178 5969126 39 14707200024578901207 6376802 90 18046064861591277389 9953998 17 18408609141573948385 999808 66 18411141350663926131 > 519.24 25.31 1.69 1.32 36.95 0.08 -0.01 -9.07 4.47 -2 0.19 -1.98 -0.09 1.17 > 1137.03 > 280.3 > 2 5 10 $$$$