54750603 -OEChem-04262417523D 57 60 0 1 0 0 0 0 0999 V2000 0.1307 2.9982 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -0.1317 2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 2.9113 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -2.0917 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.7720 0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -2.6062 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 0.7961 -1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -2.6086 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -2.9543 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 2.0587 0.8297 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -1.8034 -0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 0.7780 0.0475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2906 1.0647 0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1292 1.7104 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3610 -0.4825 0.9178 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5160 1.4425 -0.2993 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2286 1.5303 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2399 -0.4499 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.1073 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -1.4341 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 0.7394 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 0.4276 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -1.2269 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -1.0273 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 1.3911 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -0.6046 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 1.3200 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 2.2508 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 3.3368 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -1.3112 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -2.0289 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 0.5984 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9415 -0.7138 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.4556 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 1.4060 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 1.8416 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 2.1760 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 2.0433 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 1.6875 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 0.3605 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 2.9259 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 -0.9509 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 2.9889 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 2.3427 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 1.3156 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 2.8294 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.8212 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.9615 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 3.2412 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 3.9339 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -2.8470 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -2.8914 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8506 1.0618 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8800 -1.2622 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 -1.0251 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -2.4235 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -2.9110 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54750603 > 0.8 > 3 1 2 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 03436D8B00000003 > 137.0833 > 91.447 > 10369192 42 18051401062035975804 10498660 4 18113610184404672573 108634 29 18115874164387023898 10906281 52 18043820998344781592 10930396 42 18264464258706222946 1100329 8 17906446624201433041 12670546 177 18261396598423587023 13140716 1 18116419367556781217 13224815 77 18261101985479378449 13402501 40 18335978787313084968 13617811 41 17821722867340072453 14068700 675 17536867777206366018 14659021 117 16758048390404723110 14790565 3 18049158870464876257 14910302 57 18261106361697768573 14931854 50 18189623739485374782 15081414 286 18338242677602191793 15082195 135 18188783867294611588 15210252 30 17458633340805376236 15219462 58 17202774828921853899 15324884 4 17618526701729304200 15420108 30 15526615836802695697 15664445 248 17895475937523670604 17349148 13 15864054482030200473 17909252 39 18272656718868640034 1813 80 14908179742008229210 18608769 82 17970921178916552411 20691752 17 17022901229050323521 20775438 99 18198038452201985543 21033650 10 17313386664964873061 21279426 13 18410006599309567037 221357 26 18411138009099949773 22149856 69 18262254300125902801 22182313 1 18116728493390505867 22393880 68 18188484675434950893 23557571 272 18188207735848525321 23559900 14 18411695491391477321 23566358 2 18409158918039752941 23569914 152 17549518736319175853 3004659 81 18334013861239224566 3323516 105 18410574015263967829 350125 39 18114168705719219816 4093350 32 17632861940911162349 4280585 95 18194119621457394822 46194498 28 18343584023290091158 463206 1 18271807968469215151 484989 97 18335714866147469682 5104073 3 18260259751325472569 59755656 215 18408882971245062884 6669772 16 18058162998732909692 6823239 73 18411974754501917122 70251023 43 18270971132914794642 9709674 26 18410293657041797915 > 616.34 11.45 3.46 1.49 6.9 0.27 0.02 -2.53 4.43 -2.29 -0.23 -1 -0.27 2.2 > 1367.968 > 320.7 > 2 5 10 $$$$