60188054 -OEChem-05092411553D 57 60 0 1 0 0 0 0 0999 V2000 5.9183 -1.5070 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -2.8553 1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2414 2.0313 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.4905 -0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 1.6400 1.5354 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -1.5368 -0.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1679 -0.4321 -1.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0499 0.6015 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8052 0.8715 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.4909 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 1.4190 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 0.8068 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.2229 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -0.4038 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 1.7507 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 0.8067 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 1.1775 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.5985 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 0.8170 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5721 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.8433 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -0.3513 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -0.3245 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 -0.3017 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 -0.2745 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8316 0.8876 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7192 -1.4304 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2036 0.8938 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 -1.4241 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8335 -0.2621 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 2.9318 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -2.2409 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -0.3950 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 1.3477 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 1.5618 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 0.6831 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 2.3110 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 1.7120 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -0.0507 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -3.0256 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -1.5391 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 2.7911 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 1.6264 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 -0.1982 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0093 1.1413 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -2.5599 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 1.7631 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -3.2909 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -2.5112 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 1.8027 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -2.3448 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7889 1.7949 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5818 -2.3240 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9018 -0.2572 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 3.7711 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 2.4436 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 3.3184 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60188054 > 0.8 > 1 4 13 8 22 17 3 7 9 21 26 18 10 6 14 2 27 28 5 15 20 16 12 23 25 19 29 24 11 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396659600000001 > 88.9169 > 45.676 > 10 15 18343584045144663895 10162869 55 18130217255649671559 10625338 86 16845290523267792369 106641 1 18260548960799628791 10939801 23 18410856576914624055 11181472 205 14835862645888066426 11456790 92 18340757179538475696 12664476 115 18344144796550005665 13073987 5 18335703793889988031 13560911 43 18272932726326136217 14251764 18 18411417328192962431 14849402 71 18412828014570706041 15183329 4 16272209687262164497 15247644 1 14923660882939028697 15289351 153 18059853909929458568 15439362 3 17982446311560957224 15461852 350 17274818087165646839 1577012 14 17846773022620918087 15840311 113 18336831978994193980 18608769 82 18409728478411865029 2026 5 12468632825108201049 20505436 4 18060132163560229558 21033648 29 15912747489129040938 21130935 74 18261675861840761083 22224240 67 17749388191612473898 23576562 1 13326270642046511217 24771293 8 18413390943122624629 25223398 141 14547877581120186509 3178227 256 18413109484761332168 3663271 9 18334858277874684763 4073 2 18187089476805281059 4093350 32 17917712388402402846 4340502 62 17967530169150545458 474113 269 11527686159083879092 5104073 3 18189609445485611755 5758199 1 18412263951751126678 58902169 19 13110957647808448712 59521099 67 10737291259488443942 59682541 35 18187646941873780089 6081469 158 12247688166708051048 9962374 69 15213587861688745127 > 610.4 27.88 2.3 1.15 20.99 0.01 -0.11 8.53 -8.07 0.21 -0.4 -0.95 -0.04 0.29 > 1318.462 > 333.2 > 2 5 10 $$$$