54678826 -OEChem-03292410183D 41 43 0 0 0 0 0 0 0999 V2000 0.1722 1.9752 0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -2.6857 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -1.4092 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -1.3108 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 0.0639 -0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -0.6971 0.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.0019 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 1.0766 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.4249 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -0.4024 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -1.5649 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 0.8380 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.2461 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 2.3697 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -2.4286 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.6475 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 1.5331 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.5956 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 0.0705 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 0.8560 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 0.8535 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 1.6881 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0241 0.0767 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -0.6739 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -2.4018 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -3.3729 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -0.5428 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 3.2334 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -3.2773 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -1.5208 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -2.5327 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 1.7014 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 3.5987 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 0.6420 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 2.6643 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 1.4500 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 2.4295 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 1.0596 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8611 2.2406 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 0.0592 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -1.2966 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 35 1 0 0 0 0 2 11 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 54678826 > 0.8 > 2 8 6 19 14 1 12 7 11 13 16 5 15 17 18 20 3 9 10 4 > 32 1 -0.53 10 0.03 11 0.62 12 0.05 13 -0.15 14 -0.15 16 0.62 17 -0.15 18 -0.15 19 0.43 2 -0.57 20 -0.14 21 -0.15 22 0.14 23 -0.15 24 0.16 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.45 36 0.15 4 -0.48 40 0.15 41 0.15 5 -0.55 6 -0.62 7 0.12 8 0.03 9 0.3 > 4 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 7 8 10 11 12 rings 6 6 19 20 21 23 24 rings 6 7 8 13 14 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0342552A00000002 > 78.217 > 40.626 > 10411042 1 18052543171481546926 10498660 4 17386274386529850893 10670039 82 16588590781783179718 10693767 8 17846507981101737854 11595378 159 16081354242367115181 12236239 1 17060626598507271819 12403259 415 18186524280715078823 12730499 353 18409171038384649922 12769317 202 18340761628570952632 12788726 201 16845302600958149001 12916748 109 17458345230277921393 13140716 1 18126848433658153906 13402501 40 18260263083534765437 13911987 19 18127143080836032320 14251757 17 18334571296354436905 15081414 286 18410864273454495808 15475509 35 13038916469604693692 15961568 22 17458347484909484260 17844677 252 18340492158228105781 1813 80 17344920615668296262 18186145 218 18188493471527719595 20612939 158 18343022168410736067 20645477 56 18187645842641707547 20645477 70 18343588421457960014 21033648 29 18261379101038494609 21033650 10 16661493878719777004 21120745 212 16455986170659895018 21285901 2 18335137570765740940 221357 26 18339918230359654357 22182313 1 18189916342458559474 22289505 5 18411133615459493940 23557571 272 17821731645683187669 23559900 14 17822297851095445990 239999 70 18412827950019596022 266924 87 18341055120977303920 335352 9 18411984685373614670 341906 21 16443340945168149261 34797466 226 18412263930966958159 4072396 5 18339348735250224424 42630746 31 18342457045536308762 46194498 28 18260832626268066461 495365 180 18059003016873777992 5104073 3 17895192156834778729 5281201 14 18410010992427874181 59755656 215 18409451397234249020 633830 44 18336537227835240311 70251023 43 17914627063853046278 7164475 11 17845380946817028848 8272917 22 18272093798884992366 > 461.36 12.51 2.7 1.3 11.64 0.41 -0.48 -2.6 -2.71 -4.04 -0.42 0.71 0.17 2.29 > 1004.905 > 249 > 2 5 10 $$$$