20853887 -OEChem-04232423393D 56 60 0 0 0 0 0 0 0999 V2000 1.1848 3.6856 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 1.1972 0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2229 -2.1313 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -0.1189 0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.5658 0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 0.0515 1.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 -0.8229 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -2.3328 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 -0.3090 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 -3.0971 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -1.0760 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7973 -2.5811 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 1.3319 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -0.6002 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 2.0712 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 0.1065 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 2.4680 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 1.9101 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 1.9679 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 1.2415 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 0.7864 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 0.9055 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 0.1383 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -0.2612 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 -0.2296 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -1.0207 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3036 -1.3862 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5514 -0.9902 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4201 -2.4705 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 -0.6334 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -2.7436 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -2.5610 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -0.3964 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9486 0.7400 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -4.1647 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 -2.9999 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 -0.8609 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 -0.7309 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -2.8108 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6054 -3.1029 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 1.7391 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 1.5821 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 -0.4493 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -1.6611 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 3.1456 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 1.9300 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 -0.1554 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -0.2355 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 2.4699 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 1.2338 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 0.0756 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 -1.3433 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4535 -1.2357 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -1.5787 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 -3.1004 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0362 -3.0635 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 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 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 20853887 > 0.8 > 1 52 46 23 59 70 63 9 42 39 32 72 36 40 47 50 80 61 65 38 24 4 66 14 57 18 27 35 67 48 44 53 74 79 11 34 62 26 58 30 13 54 7 20 22 15 6 64 28 71 81 21 68 33 73 45 12 8 2 49 37 16 69 17 3 29 55 10 56 82 75 77 43 60 78 51 5 76 41 31 25 19 > 27 1 -0.57 13 0.27 14 0.27 15 0.3 16 0.3 17 0.71 18 0.05 19 -0.15 2 -0.28 21 0.4 22 -0.15 24 0.31 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.36 4 -0.81 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.27 > 6.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 5 2 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 4 5 13 14 15 16 rings 6 6 20 21 22 23 24 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013E347F00000001 > 72.7477 > 50.934 > 10319926 262 13830128437938815981 10740516 88 18188503483609287891 11408170 108 18265616658535660659 11409948 8 18271514378813465314 11410812 94 16660918856651906580 117089 54 18340213994518745262 12166972 35 18041002830316029100 12342043 65 18335415803131995365 12760667 363 18341611499435128705 13402501 40 18335421278851106067 13533116 47 18200874105627493713 13668630 136 18335417971652162259 13673619 4 18333731329711355421 13685833 64 18412824690096785040 13690498 29 18261667091258696909 13782708 43 18335416838171023750 14123256 34 18410855451612216702 14359421 15 17822287955232860514 14428016 167 18412258471906139671 14931854 50 17531243929004380858 15183329 4 16081085961571869332 15320294 125 17203606004262603293 15510800 12 18334015012000485282 15519825 34 14907594840566531941 17134984 74 18040995125519545146 18335252 98 18411699894782390978 18643901 69 17967254191889937039 19246450 95 17489038046381478601 19301679 30 17845948346213974625 20165401 70 18271242850190448303 2026 5 18336544932627813602 20691028 202 9078531708646166330 21033650 10 16806164341763964901 21049683 271 18412266151903750680 21095086 4 18335425677108821539 21130935 74 18123755511971319907 21267235 1 18413109463634752684 21307412 95 17821732780087674547 21344244 181 18261113005928156522 21344244 246 18113909303587720452 21365058 113 17967534605498686117 21585482 310 18342748407153539990 21585483 132 17607799501497343682 21682296 61 18410012152596415055 229767 8 17627241061577741334 23522609 53 17985015698394056408 23559900 14 17749106729098912397 24771750 20 17464828152805377908 25269216 80 15936411152896659459 255183 451 18187366570878348853 270888 7 8790877480723399880 2748736 6 8286193938355732734 3004659 81 17967811648316494552 3383291 50 18409445899112511178 34797466 226 17241046616576261317 3504750 166 18131067152552715501 3627633 1 18267022761154287624 3862424 121 17460056152144509699 393628 179 11674888826891468214 397638 26 10447920651703147518 404807 78 17023475251392856034 437815 12 18408603660446702769 439807 62 18335703810563487670 4461854 278 17561083614158388406 44880568 143 17603864464849102652 46194498 28 17822284742844982748 465052 167 18343022224134749341 474113 269 17989196067656383831 5104073 3 15553590963268662795 5283384 27 9223232944623932863 54039377 194 18271810091058324014 5470011 282 18113621184005763886 5718773 13 18410854335353502762 58083652 198 16845275151511398097 58260988 647 18409453626438288289 6327066 14 8430309134931761400 636775 8 18341058403049645870 6608658 132 14996274769683199877 7970288 3 18342453721173839950 999808 66 18410576176001925983 > 564.26 24.2 3.25 1.17 3.03 0.21 -0.23 -26.98 -0.85 2.52 0.11 -1.56 0.08 2.48 > 1234.309 > 304.4 > 2 5 10 $$$$