49853602 -OEChem-04232405513D 42 45 0 0 0 0 0 0 0999 V2000 1.4729 -1.9039 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 2.8225 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 0.3338 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 0.0830 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 0.8141 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -0.2795 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 0.0219 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 0.2754 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 0.4543 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -0.0381 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -0.8205 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 1.6211 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -0.7499 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 0.4795 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 -0.8031 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 0.6055 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 1.7283 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -1.9311 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 0.5319 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 -0.9247 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4857 0.4842 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -0.2810 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -1.8764 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -0.6473 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 0.7257 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 1.8777 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -0.1004 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.3648 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 0.4490 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -1.0255 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -0.2443 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 1.3451 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 2.5582 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -1.3293 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 1.2211 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -2.9023 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 1.4788 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8728 -1.5230 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 0.9880 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2070 -0.3755 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 -2.7935 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 -0.6075 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 25 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 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 49853602 > 0.6 > 1 10 7 4 5 18 17 8 9 6 3 16 15 13 14 12 11 19 2 > 34 1 -0.57 10 0.1 11 0.47 12 -0.14 13 0.09 14 0.09 15 -0.15 16 -0.15 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 0.37 6 0.37 7 0.37 8 0.37 9 0.11 > 3.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 6 10 15 16 20 21 22 rings 6 13 14 18 19 23 24 rings 6 3 4 5 6 7 8 rings 6 9 11 12 13 14 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02F8B4A200000001 > 89.7075 > 40.621 > 10 15 18260541273541743024 10299344 5 18060701706651673247 10411042 1 18195528079158152782 10673678 19 17678757845673095012 11045977 3 18259989296533378667 11315181 36 18259707792399076093 11719270 70 18412259515229615242 12166972 35 18412546526340055737 12236239 1 17704071789423598088 12516196 113 18410573985531441209 12616971 3 17917706924586427549 12623949 98 16915391996574563806 12730499 353 18260830410423390538 12741549 16 17821999897099763940 13402501 40 18113901554606491403 13533116 47 18273495676257886136 13685833 64 18408606946012125706 13782708 43 18040431079436800971 14170010 4 18412260649638499384 14251764 18 16917064477385598464 14294032 229 16413817919928348265 14341114 176 18409451392390616549 14933364 13 18260830397617739893 15183329 4 17968093084564458529 15419008 47 17822005407009911981 15475509 35 16951105315413098984 17844677 252 18409735049717550973 19489759 90 17167581584047382485 200 152 18273214175168577697 20028762 73 18059857229845025654 21033650 10 16588585297611485309 21150785 3 12685098107426462947 21267235 1 18271530798004107622 21315759 40 17132110243502559855 21344244 78 17988914549535179120 21623969 137 18413394224235525991 22061861 79 18335419067280097511 221357 26 18335135367373664748 2303208 19 18040724679606874067 23081809 10 17632861945195612769 23402539 116 16443063902661179671 23522609 53 17488204736505618257 23536379 177 18410573977205244281 23559900 14 18259983803623615481 239999 70 18334013891493971130 29717793 49 17917715686182652052 3004659 81 18334011692085360008 335352 9 18412547618268590174 3411729 13 16009889409946133660 34797466 226 17240772812537332533 3633792 109 18340764850349987533 4073 2 17968382354532570499 4340502 62 18335701671490614451 46194498 28 17967532381079770268 465052 167 18413111641410181262 5104073 3 18270113505429184240 5283173 99 18114739339960509821 59755656 215 17749106669043035035 > 472.21 18.28 1.76 1.02 14.28 0.33 -0.01 -3.68 0.42 -3.12 -0.1 1.31 0.02 0.98 > 1041.628 > 252 > 2 5 10 $$$$