3085829 -OEChem-05042401443D 40 41 0 0 0 0 0 0 0999 V2000 4.3770 2.5461 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -2.1900 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 0.5662 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -2.8006 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 -2.7296 0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 0.2928 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 0.4673 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 0.2308 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 0.4937 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 -0.9847 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 1.4173 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -1.0136 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 1.3884 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 1.7052 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 -0.6943 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 0.1729 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 1.7293 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -0.6701 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9764 0.5418 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -2.2288 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 2.4439 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.6838 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 1.1276 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 -0.5909 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 1.3920 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -0.3370 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 2.3696 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 2.6347 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -1.6424 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 0.0857 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 2.6763 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 -1.6287 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -2.9340 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 3.4585 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 1.8647 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 2.0561 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -3.6353 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9604 -1.1462 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6451 -1.3562 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0576 -0.4775 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 3085829 > 0.8 > 1 12 14 17 11 15 19 2 10 4 18 16 20 7 3 8 5 13 9 6 > 30 1 -0.36 10 0.09 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.63 21 0.28 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 37 0.5 4 -0.65 5 -0.57 6 0.14 7 0.14 8 -0.14 9 -0.14 > 6 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 002F160500000001 > 83.2886 > 40.655 > 10411042 1 17977383833767105170 10595046 47 18341612599479623377 10835480 77 18335413552970104661 11370993 70 18407478860188599083 12107183 9 17547575877550288041 12236239 1 18060420205156104973 12788726 201 17203336572516920529 13167823 11 18340765949508187455 13533116 47 18411698768503947137 13631057 29 17986950954843514791 13836976 161 18411422812855721486 14528608 73 18412829096401038404 146900 427 18059862787247246537 15196674 1 18409450293142895227 15375358 24 18186806868041009067 15961568 22 17822015332542332444 17492 89 18127413341811200511 17834072 33 18412824673106657551 17844677 252 18339367357601159025 18335252 98 18262805185342382163 18681886 176 18272083856305110914 19377110 9 18059584564067070737 200 152 18272367547437148449 20028762 73 18270676468168066078 20157964 124 18408885148297713773 20554085 129 17845925356156223984 20645477 70 18340488872187812255 21049683 118 18051387837989167984 21065198 48 18342181033526169545 21197605 99 18338521949266272443 21267235 1 18339651044554378031 21315763 129 18336543794318210657 21709351 56 18339074874585813214 22224240 67 18337386153648869016 23557571 272 16588304917550215919 23559900 14 18124875659851381323 239999 70 18272093742924213518 3004659 81 18335421223031881265 335352 9 18410298017573028068 33824 294 18335421248939003914 34797466 226 17917721218164014861 3545911 37 18408044030550584381 4073 2 17968383441132701803 4214541 1 18337391518337256817 42630746 31 18411981360631083948 4325135 7 18342174501044306261 4340502 62 18409449219115994178 474 4 18333735744816247400 5104073 3 18334583408325749241 5283173 99 18115298957146059725 5486654 2 18341618178209767132 59755656 215 18408047303689794860 6327066 14 18193277623178939356 67856867 119 18410288073505211512 7495541 125 17774995804643775441 8272917 22 18340773650052265908 9709674 26 18338244752134640595 9971528 1 17749112175222750604 9999458 23 18334014965510186286 > 423.4 14.33 2.74 0.77 14.51 0.9 -0.04 -5.02 -0.44 -3.65 -0.08 -0.03 0.22 -0.04 > 902.788 > 236 > 2 5 10 $$$$