52693681 -OEChem-04272401033D 38 41 0 0 0 0 0 0 0999 V2000 -2.2085 -1.3630 -1.0778 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 1.5684 -0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 0.7714 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0584 0.3118 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 0.3894 0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 0.2845 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -0.6577 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -0.0993 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 2.4986 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 1.9689 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 -1.9771 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -1.4157 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -0.2998 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -0.4445 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 0.4451 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -2.3542 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -0.5215 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -0.8713 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 -0.5067 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 1.3013 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 0.3517 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 1.2446 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5161 -0.6249 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 3.4423 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 2.6762 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 2.7023 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 1.7510 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -2.7278 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 -1.7200 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 0.5037 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -3.3808 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -1.6605 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -1.2210 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 2.0027 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 1.9074 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 -0.3990 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -1.6567 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6045 -0.5211 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 52693681 > 0.6 > 1 12 16 15 11 7 22 14 21 13 19 17 18 5 3 20 9 4 10 6 2 8 > 31 1 -0.08 10 0.28 11 -0.15 12 -0.15 13 -0.18 14 0.04 15 0.23 16 -0.15 17 0.33 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 0.08 7 0.03 8 0.08 9 0.28 > 3.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 14 15 17 rings 6 14 15 19 20 21 22 rings 6 2 3 6 8 9 10 rings 6 6 7 8 11 12 16 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 03240AB100000001 > 76.8761 > 40.712 > 10 15 15936411178107372332 10299344 5 18272933817532216771 10411042 1 17974283224172915402 10554248 39 18057597677577564661 10591671 39 17561085826091970279 10595046 47 18413389834683386753 10638233 991 18413108372565652313 10670039 82 17203060598839538216 10912923 1 18343585114280271491 11101153 10 18408887335053798157 12107183 9 17691972557318402754 12166972 35 18343018895989100377 12236239 1 18413670193126966267 12516196 113 16153713115718386415 12596602 18 18333452054100584107 12616971 3 18411129230313748054 12730499 353 17822015302746047066 12788726 201 17704081654852824969 13167372 99 18339927008740050944 13533116 47 18336262362386255178 13785724 45 17692536611496163134 14251764 18 18343863307585450019 14294032 229 16843909477003444569 14429380 56 18260539052579239237 14528608 73 18341896315848805916 14933364 13 18260548918298309805 15183329 4 18131638889007261637 15250474 111 18271792545273641502 1577012 14 18272938193777006449 17844677 252 18187929413172263517 18335252 98 18260835951274457843 19427546 62 18187930633739839842 20157964 124 18334295366301694738 20281389 69 18411697673477528345 20554085 129 15213289838419327625 20612939 158 18407762530199228162 21033648 144 18261667168678637518 21033648 29 16950554480644436781 21150785 3 18342173393222000431 21267235 1 17632009850071042615 21315759 40 17775003453479739651 21344244 78 18265877083375481354 21781051 124 16917072208654286663 221357 26 18261392218058078908 2297311 6 16272211890701804305 23081809 10 18202002101720365603 23522609 53 17987822759931975841 23559900 14 18341323509557331497 255183 451 18054796075186425230 29717793 49 18060424595224540030 3004659 81 18202284667687691730 335352 9 18408047304386393366 34797466 226 15697996375043140896 3633792 109 18260540092557241583 397830 11 17169005524403701057 4073 2 17895481426565545986 4325135 7 18131632279680042077 44555599 121 18340212869490736025 474 4 18187931741719744912 504579 68 18413671326623812791 5104073 3 18187081806304498498 542803 24 18342458131725152290 54446538 1 18412544288672059353 6025842 7 18408604747701422854 8272917 22 18410859837533812566 > 454.59 19.27 2.06 1.01 13.68 0.32 0.03 2.89 3.05 -3.6 0 0.7 0.08 -2.47 > 992.197 > 249.4 > 2 5 10 $$$$