3245690 -OEChem-04252422253D 39 43 0 0 0 0 0 0 0999 V2000 1.6222 -1.1219 -0.1819 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -2.2660 -0.2807 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -2.0917 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 -0.2766 -0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 2.5490 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 1.5789 0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.3346 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 -0.3077 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -0.1148 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.5955 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 1.3072 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 0.3871 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -0.8035 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 0.0795 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 0.9164 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2712 -2.2965 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 2.2613 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0454 -1.6957 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 0.4464 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 -0.3899 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 1.7768 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2085 1.3897 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 1.8065 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 1.3536 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -1.6170 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 -2.6100 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5674 -1.8525 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4457 -3.3756 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7194 -2.1092 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1152 -1.8966 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 3.3163 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -1.0989 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 2.4395 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9608 2.0864 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 2.8279 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 -0.6189 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -3.3532 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4330 -3.1270 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4402 -2.1147 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 25 26 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 3245690 > 0.8 > 1 4 6 3 2 5 > 32 1 -0.11 10 0.08 11 0.21 12 0.21 13 0.08 14 0.08 15 0.09 16 0.28 17 -0.15 18 0.28 19 0.44 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.2 26 0.18 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 4 -0.36 5 -0.57 6 -0.57 7 -0.49 8 -0.57 9 0.08 > 3.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 1 6 9 11 19 rings 5 2 8 10 12 25 rings 6 13 14 15 20 22 23 rings 6 3 4 13 14 16 18 rings 6 9 10 11 12 17 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0031867A00000001 > 109.6929 > 50.956 > 10 15 18339912844681837600 10411042 1 18268711611841459824 10595046 47 18409450293037737896 10835480 77 18410566297656773061 11135609 99 18412544315033018958 11315181 36 18202283611415861465 11524674 6 16917067785228218943 117089 54 17842289060518403254 11719270 70 18201435861664389654 11963148 33 18337947901196869446 11991303 11 14129068044718400537 12166972 35 18187649119486230372 12236239 1 18060419101323324568 12516196 113 18272368711320843585 12616971 3 17489298707034406828 12760667 363 18413108381883164963 13073987 5 18273496775611882104 13402501 40 18410294748370030307 13533116 47 18343301487873267376 13668630 136 18341895152282050942 13685833 64 18412263926160313546 13782708 43 18410572889934790662 14211702 104 18343310231798947598 14461889 52 18337383963463280264 14556957 393 14779552231613662023 14931854 50 17894901941663202955 14933364 13 18409449189109433813 15082195 135 17896613954002656172 15183329 4 18114179709436241659 15196674 1 18410573989541656329 15352257 5 18410294709319692151 15419008 91 18190438571859274068 15483637 11 18051692436817494606 15716309 27 18202563999480743207 15927050 60 17407958155461911020 16990366 60 17982175522747865150 17492 89 18198626532367316078 17844677 252 18411706473544037188 18222031 100 17240483611299701620 18335252 98 18337955700835451040 18681886 176 18408037433797173192 19377110 9 16056886809813405315 20028762 73 18272088271447536814 2026 5 18341330002842034039 21033650 10 16950842488794568293 21130935 74 18343584057407041338 21150785 3 17385446535809526380 21197605 99 18342460387063680446 21267235 1 18411704278809857093 21424621 283 11815897859730850324 21623969 137 17917715694704054174 22149856 69 18271255974987519449 22393880 68 18114737144677807385 23522609 53 18124629502301926112 23559900 14 18337102484450428353 23569943 247 17825100411924930146 25025965 108 18130207278014589855 3004659 81 18186799184006873768 4073 2 18114186366651121379 439807 62 18410014342744990427 44880568 143 17530677715150342589 465052 167 18273216379219835374 484989 97 18409738369911952234 5104073 3 18201720630527381056 54583773 228 18334585668469933750 5718773 13 18337953386106788122 59682541 35 18201707463238683298 59755656 215 18186237316485827722 636775 8 18270691870674618326 7495541 125 17703784842943675152 999808 66 18115035203515304587 > 510.22 21.76 2.79 0.7 4.53 0.36 0 13.17 -1.1 -1.1 0.13 0.32 0.07 1.41 > 1116.259 > 279.4 > 2 5 10 $$$$