70651337 -OEChem-04252404503D 54 55 0 1 0 0 0 0 0999 V2000 -5.6040 -1.5463 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -1.2962 0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.4729 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -1.1828 -1.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 1.1015 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 0.1608 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 -0.3944 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9468 1.6723 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 2.2782 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0879 0.3946 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -0.8168 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -1.1396 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.8205 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -0.9748 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -1.1448 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 0.1720 0.5967 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6665 -0.6556 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -0.8152 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -0.9852 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.2957 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -0.6532 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 1.3588 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 -0.5388 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 1.4730 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 0.5243 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 2.0601 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4681 -0.6778 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 0.7243 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 0.3203 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4354 0.8683 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7265 2.3601 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3031 2.2217 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0284 1.9801 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2075 3.0552 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6862 2.7450 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6028 0.1514 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9456 1.0332 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 -0.5321 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.0562 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -1.6280 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -1.2524 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -0.3582 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.9725 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -1.2975 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -0.7022 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -0.9936 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -1.4874 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 2.1034 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 -1.2779 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 2.2989 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6559 0.6128 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 3.0552 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 2.1736 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 1.4695 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 70651337 > 1.4 > 1 35 70 29 40 65 53 43 19 66 55 68 32 74 34 51 75 14 4 48 24 27 63 31 9 30 61 15 42 11 12 73 69 36 25 39 3 18 71 26 52 13 67 64 57 17 28 47 23 58 79 62 7 72 10 6 2 33 59 77 49 22 44 45 50 76 54 56 37 8 60 46 38 16 21 5 41 20 78 > 31 1 -0.68 11 0.28 12 0.08 13 0.09 14 -0.15 15 -0.15 16 0.48 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.56 4 -0.57 41 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 7 0.28 > 9 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 5 8 9 10 hydrophobe 6 12 13 14 15 18 19 rings 6 20 21 22 23 24 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 04360DC900000001 > 89.1082 > 40.601 > 10 15 16732699433593816221 106641 1 14996286937330803589 10670039 82 17846217722737526105 10674148 151 17821727248301263112 10763959 59 18342455980031361984 11181472 205 18337117757184847108 11646440 116 14996282531074179574 125118 31 18186805785672522268 12539765 74 18113908160757160566 12664476 115 18412545419129601833 12778500 126 17894630362322375180 12838862 33 17418085534681020058 13073987 5 12901809598002059887 13540713 5 15767550226549824315 13668630 136 13542460969333885389 13685833 64 8214142962719768543 13968360 50 17275387573247526742 14123256 10 16272209682867061131 14251757 52 18260266395587559828 14251764 18 15647057075260149315 14294032 229 16844186553463931337 14849402 71 17168437080855000709 14933364 13 18186802495426717315 15142383 8 18412543215684381824 15183329 4 17632298973155295441 15461852 350 18340763828359222983 15510794 2 10231748990992442149 15510800 12 9943529677701415949 15706992 2 17895489080144201293 16989713 51 17844524621118667375 16990366 60 10811268545785230672 18335252 114 17989201542969818724 190975 80 11674880000326849073 20105231 36 14273736231767212906 21033648 29 18189325931116957888 21049683 271 8358250454684716118 21130935 74 17385724711830049762 21150785 3 14045737123622212063 21424621 283 18186239515872716427 21521721 280 13695878056177657646 21792934 111 18059847369469714208 21792961 116 17489874843191729567 22149856 69 12468907646610155908 22224240 67 16008749117382003955 23559900 14 15984817199027072634 23576562 1 17631159973688390517 249057 3 17418372527598747991 2838139 119 18201994435325450949 3178227 256 12973608837304683358 3633792 109 17845943922440163454 4073 2 18040439918585368427 4093350 32 16732976488606042418 4325135 7 16702303442991231489 4340502 62 11241963785754632976 437795 150 16056014971278195029 474113 269 17559962031268346454 504579 68 15698283296328467823 5104073 3 13913142583658536116 5385378 56 16805317751980171810 54039377 194 12751227135321557757 5758199 1 16805323297093901035 59682541 35 16515409573383449969 5969126 39 13470411041675652507 59755656 215 16845581907140086974 59755656 520 17894907459952639755 9663363 56 18131631180954423554 9689198 14 17167863058312229097 > 511.59 25.5 1.86 1.37 20.44 0.78 -0.15 12.62 4.46 1.06 -0.18 -0.21 0.28 0.75 > 1062.522 > 292.4 > 2 5 10 $$$$