54696637 -OEChem-04252421013D 37 40 0 0 0 0 0 0 0999 V2000 -3.1904 0.8500 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -2.4190 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -3.1331 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 0.3339 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.2379 -0.9592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 1.1205 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 1.4645 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -0.5852 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -0.8546 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 0.4214 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -1.2476 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -0.6801 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 2.1247 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 2.7972 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -1.8045 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 3.4437 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 3.7802 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -1.4236 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.1458 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -1.5942 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -0.0205 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 0.0575 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -1.6825 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 -0.8567 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.1193 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -1.5597 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 1.9482 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 3.0934 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 4.2079 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 4.8059 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 0.8461 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -2.2523 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7959 -2.1288 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 0.6962 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -2.3958 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -0.9268 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -3.2639 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 27 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 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 54696637 > 0.6 > 1 8 3 6 5 7 4 2 > 35 1 -0.23 10 0.05 11 0.62 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 -0.15 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 0.15 37 0.45 4 -0.57 5 -0.48 6 0.12 7 0.03 8 0.44 9 0.01 > 2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 9 10 15 18 21 rings 6 12 19 20 22 23 24 rings 6 5 6 7 9 10 11 rings 6 6 7 13 14 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03429ABD00000001 > 81.0488 > 35.568 > 10162869 55 18272937112579241825 10319926 262 18125147240041288890 10906281 52 18269278954676786309 10967382 1 18269573709755082077 1100329 8 18337676441560607642 11265709 11 18335140882042944952 11578080 2 17677872677960311964 11796584 16 16805324388189524851 12035758 1 18337395916605671697 12422481 6 18050868627829967745 12553582 1 18410860949122922094 12633257 1 18339372937095583263 12788726 201 18262531298955821848 13004483 165 18261945241824906760 13140716 1 18341056332120508417 13540713 5 18055080023889191799 13583140 156 18040998501115763643 13965767 371 17479484256165722241 14022347 108 18194148289646541422 14081887 123 18341322297959679530 14178342 30 18051985718321003152 14223421 5 18196370308621199974 14341114 328 18335701659227951554 14420673 8 17401195678648241234 14466204 15 18265056834716531233 14787075 74 18041282166451461496 14790565 3 17616821375874547468 15042514 8 18192431870649751252 15375462 189 18187083975009566630 15420108 30 17772186672377764148 15475509 35 17459771395923159091 15685185 35 17245286446501537548 15927050 60 17545890785950009452 16728300 4 17751346284324834139 16945 1 18269010708182867029 17349148 13 18059286665008754319 17780758 139 17827612800721713042 17980427 23 17846492682037500813 1813 80 17676478484542431180 20510252 161 18127694833477007384 20600515 1 18201164324861686917 21033648 29 17275387620323393642 2132832 1 17771326854569680239 21421861 104 18334588965829105528 21650355 55 18338224990646772032 22182313 1 18054237531309299533 2334 1 18126297573589407653 23366157 5 17900828454801411789 23419403 2 16694925809762417029 23557571 272 18129111039145578900 23558518 356 17114671168425947820 23559900 14 18058747826859496766 23845131 108 17188702939675934169 25147074 1 18127696143979927663 345986 75 17823681006679094754 3680242 22 18336277734374556857 392239 28 18190160430514741416 4058900 60 17468206977358606125 4409770 3 18043797707085042045 5104073 3 18195827360805048763 6004065 56 18201145591190664637 653340 110 17911531891561138753 7064713 232 18060427880341732641 7097593 13 18193833966738533174 7471813 234 17770199867756627911 90316 7 18337953389631264744 9777508 108 17693102859498762081 > 465.45 8.8 3.62 1.23 1.58 2.97 0.12 -4.45 4.55 -0.99 -0.19 0.77 -0.44 -1.12 > 1042.829 > 243.7 > 2 5 10 $$$$