52089169 -OEChem-05042411113D 52 55 0 0 0 0 0 0 0999 V2000 0.4926 0.2584 1.8529 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -1.7039 -0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -2.2050 -0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2522 1.0970 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2835 -1.0190 -1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 -0.2595 1.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 0.7842 2.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -0.0928 0.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8330 0.4535 -2.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -0.7291 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -1.2639 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 0.1174 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -0.9655 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.8074 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -0.4012 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.5652 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.2009 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 0.4012 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.1020 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 -0.0895 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 1.7811 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -0.2094 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 -1.2024 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 1.0275 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 2.4981 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -0.0814 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -1.1983 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 1.0315 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.7937 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 -0.0782 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6614 1.2216 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1183 2.5794 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -1.4657 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7509 -0.0831 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 1.0546 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -1.9775 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -2.1382 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -3.2321 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 0.7637 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 2.3135 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 -1.2830 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -2.1021 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 1.9011 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.5744 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 -2.0751 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 1.9227 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 2.3063 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1860 0.4325 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8733 1.1216 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1934 2.7088 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5873 3.3780 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8948 2.7002 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 30 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 16 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 22 1 0 0 0 0 9 29 2 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 2 0 0 0 0 11 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 52089169 > 1 > 1 16 35 18 43 25 24 14 40 10 33 13 36 27 41 11 38 5 28 23 26 32 4 30 9 20 37 6 8 42 15 44 17 19 12 45 3 39 34 22 7 31 21 29 2 > 41 1 -0.08 10 -0.09 11 -0.18 12 0.17 13 0.72 14 -0.05 15 0.44 16 0.45 17 0.18 18 -0.14 19 0.71 2 -0.57 20 0.12 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 0.63 31 0.28 35 0.06 39 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.42 7 -0.58 8 -0.55 9 -0.62 > 8 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 5 1 10 11 12 14 rings 6 20 23 24 26 27 28 rings 6 6 7 10 12 13 16 rings 6 9 18 21 22 25 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 031AD15100000001 > 85.5658 > 45.754 > 10 15 17603585223239021395 10162869 55 14273738499526327699 10533779 1 17533225408995875156 10666366 153 16702023062983631977 10693767 8 16128665111715113462 10816530 90 18262232326752345864 11135609 127 18341329016212332848 11181472 205 18189332377657127785 11315181 36 17749107808285365747 11386260 185 16702013223002665128 11408170 132 18059857233654312761 11409948 41 14764073311444705900 11578821 258 17458057154390724045 11607047 141 17314220078215881194 11991303 11 18201435943348189022 12013929 112 18271539627997718796 12089408 11 18040429985026937203 12539765 74 18040715853059535266 13383665 225 18269006314516401189 13383668 251 15141248814396720455 13530399 1 18186803569871090925 13668630 136 15482672398430757463 13782708 43 12895081695732807010 14040221 8 18336830789050479332 14117953 113 17846492635041111393 14216079 64 14549024273512158764 14251757 52 18040433313267888796 14428016 248 18186523190363598085 14537116 161 17704355481300064484 14617042 71 16805611399363645852 14849402 71 16732986461372670389 14931854 50 17561366171070503347 150020 25 17417809561098525159 15064981 194 18201442545128822059 15152005 1 13252587841760937116 15183329 4 18202848755364094856 15198563 99 17203342069890989168 15247644 1 12535341308183622229 15347590 135 13262670457216720876 15461852 350 18272368711684834239 15475509 35 10663829529915276268 15706992 2 16298396764412166134 1577012 14 18114176462746959471 15840311 113 17240204331246276126 16728433 281 18056480540043530425 1754908 1 13406793320414978005 1754911 235 18412546517950042421 17686467 74 17385725838055167493 19315958 150 15430034340128990401 20105231 36 16917350364169825527 2026 5 13470143855997503132 20771845 171 18412268303455376606 21095123 293 18114180809734236221 21130935 74 12830031250380616529 21344244 181 15267348435763476382 22224240 67 15068619396375066995 23523766 6 17904764380660980510 23569943 247 15265966272391205054 23576562 1 18127690650099707661 3178227 256 13406796636039884486 34797466 226 17531241739003608714 4073 2 18335139796012942035 4093350 32 17312819369211228506 4173938 188 15719684229945068569 4258327 124 18187370977361267455 504579 68 17274821359456056297 54076057 255 18187644739194484448 5758199 1 16370442267347145995 59682541 35 14056722348796024097 59755656 215 17561366180029813142 6438161 24 10519985963396359797 9937071 3 13470685958279188149 9962374 69 11675175778256597723 > 618.99 31.47 2.07 1.81 44.2 0.76 -0.4 21.9 12.66 -0.21 0.82 -3.97 0.33 -2.47 > 1340.476 > 340.8 > 2 5 10 $$$$