45883171 -OEChem-03282407003D 31 32 0 0 0 0 0 0 0999 V2000 0.2442 1.2512 1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -2.2631 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.2646 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -1.7600 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 -0.8962 -0.2396 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 0.8893 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.0030 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 0.3412 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.4064 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -1.4314 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 2.3484 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7381 1.2916 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -0.1238 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.7729 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.8818 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 0.9119 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -0.7429 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 0.1539 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 2.6024 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 2.6361 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 2.9652 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -0.9364 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 1.6577 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 2.1326 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 0.7784 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -2.7185 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 1.3928 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -1.5843 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 1.6099 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -1.3331 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 0.2620 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 45883171 > 0.6 > 3 1 2 5 4 > 25 1 -0.57 10 0.62 11 0.14 12 0.06 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 22 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 4 -0.37 5 -0.51 6 -0.12 7 0.03 8 0.37 9 0.62 > 3 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 13 14 15 16 17 18 rings 6 4 5 6 7 8 10 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 02BC1F2300000003 > 59.7314 > 35.522 > 10014705 185 18260267460016405549 10366900 7 17846786208919043938 10498660 4 18260541199920643901 11315181 36 18272939319495897976 11615757 297 15985107427078027730 12173636 292 18261949640029667013 12236239 1 16877659058725147944 12500047 106 18334857221154675438 13296908 3 18060142041910194986 14386348 63 18130790074862970882 15242439 84 18342177752429157004 15375358 24 18272088314201303134 17870717 6 18342190937731070118 18186145 218 18340769247542125320 19141452 34 17988085616394067759 19489759 90 18407757028288145112 200 152 16845574205630514250 20279233 1 18343871021895326790 20645476 183 17603585244476832043 20645477 56 18333452027681965989 20645477 70 17417534618920040054 20871999 31 18412266099245350052 21065201 7 18334010592969481466 21079973 296 18340768229887869256 23175994 123 17847065501588586481 23402539 116 18335130999270209333 23526113 38 17988638567130289578 23557571 272 18409449223458739552 23559900 14 18413107243458349086 26918003 58 18201999924187803010 2838139 119 15647593594211646671 2871803 45 18202568345971880958 293599 30 18336544898900506229 3268164 11 18187074049134534837 4028521 119 18335979792298132253 4214541 1 18410293588602071356 5104073 3 17917715656724543050 5283173 99 18341891844672280552 542803 24 16732986422854873756 573450 72 17968364706817620402 69090 78 18272930526885810670 9709674 26 18341335573635428782 > 343.75 10.18 1.84 1.01 4.93 0.17 0 -0.99 2.63 -1.64 -0.16 0.46 -0.04 1.23 > 734.046 > 190.1 > 2 5 10 $$$$