54642465 -OEChem-04232411143D 62 65 0 1 0 0 0 0 0999 V2000 -8.0334 0.9072 0.7665 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 0.5954 -0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -2.0487 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -1.1090 1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0813 -0.2487 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -0.0620 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 1.8150 -0.6788 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.1648 -0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 2.4396 0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 1.6532 0.6989 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -0.5050 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9655 1.4717 0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7606 0.4799 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.6748 -0.1989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1713 1.7730 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.7468 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -1.5739 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 2.4484 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 -0.4047 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 0.6144 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 0.5312 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 0.0591 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 -0.5553 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 0.7015 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -0.6871 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6211 -0.3284 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 -1.8465 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 0.5977 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 -0.7909 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7255 -0.1487 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 -1.3929 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -2.9111 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1050 -2.6842 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6251 -1.0272 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -1.4767 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.9813 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 0.7098 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.0156 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.1121 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 2.4063 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 2.3253 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 3.4487 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 3.2386 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -2.4455 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.0320 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 0.5855 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 1.7649 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 3.3691 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -2.6207 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -0.0342 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 0.7240 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.2862 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 -1.2117 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -2.0601 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 1.1003 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 -1.3857 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5358 -1.2161 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -3.9171 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8025 -3.5131 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7148 -0.9987 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3243 -2.0777 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3846 -0.5954 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54642465 > 1.2 > 1 31 37 4 15 26 21 10 32 27 40 25 9 3 13 28 39 38 30 8 34 24 6 17 11 12 23 16 18 29 22 36 20 35 14 19 7 2 33 5 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C72100000001 > 83.5026 > 55.877 > 10076449 9 18202566193829171554 10162869 55 17312821589998905322 10299344 5 18333450949771671259 11478447 183 18040711485799591951 11497681 19 18040712533207537886 12082328 90 18201440237866428652 12107183 9 12031782569735041249 12144603 126 17967814908676928161 12522641 126 17897170327860227973 13422730 43 18333725811210818408 1361 4 18337670810954038922 13690498 29 17894903028516717533 13740195 50 18412541042219920890 14279260 333 16200158659570238806 14856354 85 18131071524450069413 15461852 350 18334861593932270052 15728490 51 18334013895815221167 16992752 21 18407762530305379349 16992787 43 15698005119881379302 18335252 98 18343867697706846790 18608769 82 18272650155910887006 20105231 36 16988847172569202414 21150785 3 18113057138376752056 21781051 124 18272090526199105666 23569917 315 18339083671529265402 23729398 52 18044667631358239005 2747138 104 17989201547001257089 3178227 256 17346599689971776506 335507 130 18342457054142061654 3525247 94 18261948554532394450 395649 100 17603872242723593523 4017518 198 17846776313795228887 4325135 7 18114183025435843421 4339292 15 18341884221558627903 5381727 24 18187080638711768514 54039377 194 18187367671154581227 58260988 521 18060422434476266751 6009941 240 12319450008876327829 > 644.05 33.33 2.55 1.31 41.64 0.32 -0.06 -15.76 2.64 -6.15 -0.34 0.83 0.02 -1.05 > 1373.538 > 357.4 > 2 5 10 $$$$