3510038 -OEChem-04202411023D 39 42 0 0 0 0 0 0 0999 V2000 -2.7912 1.1408 0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -0.2724 -2.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -4.3227 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -3.1309 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 4.5994 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 5.4597 0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 -2.1242 1.1156 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6973 -1.5171 2.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 -1.6679 1.3763 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1967 0.0818 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -0.7858 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 1.4240 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -0.4531 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -0.2098 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 1.9788 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -2.1827 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 2.3749 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -0.9930 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -0.6077 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -0.8005 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 3.2976 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -2.9703 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -2.3754 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 3.6991 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 4.2550 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -1.3106 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.1179 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -1.4692 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 -2.6743 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 2.0150 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -0.5230 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -0.6698 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 3.7091 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -1.2469 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -1.8633 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.4528 -3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -4.5575 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 -4.0649 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 5.4893 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 22 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 38 1 0 0 0 0 5 24 1 0 0 0 0 5 39 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 31 1 0 0 0 0 19 27 1 0 0 0 0 20 26 2 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 3510038 > 0.6 > 1 2 > 38 1 -0.16 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.14 22 0.08 23 0.08 24 0.09 25 0.54 26 0.13 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 39 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.52 8 -0.52 9 0.91 > 2 > 13 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 14 15 rings 6 11 14 16 18 22 23 rings 6 12 15 17 21 24 25 rings 6 13 19 20 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 140 > 00358F1600000001 > 94.3418 > 66.114 > 10074138 170 18049698759994269216 10319926 262 18052799379387091722 10411042 1 18339933696199465447 1100329 8 18410581656712557017 11049842 53 17400946106450735006 11578080 2 17604970646107155156 11725454 13 17125045709331636042 12160290 23 17899717677452786525 12173636 292 17762055441357960748 12539773 59 17605823720980134275 12553582 1 18339377317693687015 12788726 201 18262256438123355770 13009979 54 18114190696300525802 13140716 1 18411424999136772737 138480 1 15239204910425514189 13965767 371 16745095061081366476 14178342 30 18192430766991200030 14787075 74 18044668735332268484 14790565 3 17908175112510582977 14844126 61 18263075522556505570 15042514 8 18337675187736242419 15324884 4 17631738132310404750 15420108 30 17484241125344965087 15475509 35 17461459189311652203 15927050 60 16682884199445177692 17818456 19 17974005051044496586 19315092 285 16807538813561953600 20567600 347 17183629234641962863 20600515 1 18343018861512908161 20905425 154 18270134529072876524 21304303 282 17688844481408647013 21421861 104 18120944072864239387 21650355 55 18338229367044405963 21796203 349 17974324132464967851 22956985 138 17902217138139961986 23184049 29 18410861000889272279 23366157 5 17974294523402838437 23419403 2 17899103247915906358 23557571 272 17986120608414953708 23559900 14 18200045065069561007 23598288 3 17971213442275805235 3091708 16 8775519497842845969 394222 165 17478619361110383075 4058900 60 17326346913907154085 469060 322 17835826113589403697 5265222 85 17474979544464400494 57527293 21 17846208999405940974 6138700 20 17765170736258317100 7364860 26 17910127037600932335 81228 2 18057060029165641977 90316 7 18411984632984960403 9841814 1 18194695971292113339 9981440 41 17544197073606862433 > 524.29 7.01 6.33 1.49 3.47 8.13 -0.39 -8.55 2.49 -4.38 0.87 2.24 -0.82 -0.7 > 1186.387 > 272.7 > 2 5 10 $$$$