9012 -OEChem-09042104183D 30 31 0 0 0 0 0 0 0999 V2000 0.9601 -1.3767 -0.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -1.3928 0.3706 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 0.0670 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.0706 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -0.1347 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -0.1223 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 1.0218 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 1.0062 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -0.7038 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -0.6840 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 1.2090 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 1.1869 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -0.5164 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -0.5032 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 0.4401 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 0.4324 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -0.4405 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 0.8184 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -0.4060 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 0.8264 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 1.6259 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 1.5999 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -1.4523 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -1.4170 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 1.9535 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 1.9149 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 -1.1154 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -1.0909 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 0.5858 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 0.5730 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 9012 > 0.6 > 2 66 47 33 34 38 65 5 26 51 54 3 18 35 50 39 28 16 19 55 17 22 6 37 21 15 45 64 61 9 52 49 36 1 46 20 10 48 53 24 44 23 30 63 62 60 14 29 67 59 8 40 41 25 13 27 43 7 42 58 4 68 69 57 56 11 32 31 12 > 26 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.23 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 4 -0.14 5 0.37 6 0.37 7 -0.15 8 -0.15 9 -0.15 > 5 > 3 4 1 2 5 6 hydrophobe 6 3 7 9 11 13 15 rings 6 4 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000233400000002 > 29.4169 > 15.223 > 10 15 15502657152670335868 100836 57 18412830183090879226 10354089 29 17894351086120876412 10688039 33 16950278486341928092 10730089 173 17989209230845201657 10912923 1 18408035217161486235 11045977 3 15719399459498981957 12236239 1 18410854360616540517 12516196 113 13767927918446576415 12596602 18 17530687619260140769 12916748 109 16988563506668676786 13167372 99 18334293119923321384 13533116 47 16805876300156175306 13631057 29 18264203785619046091 13685833 64 11167935888280603327 1420 363 15791732987979162177 14251752 14 17346321462306833286 14251764 18 18409162217407995154 14251764 75 14999415169036140462 14341114 176 16950285096301324868 14848160 23 15357696387969293777 15183329 4 15769784519685862275 15348495 7 15647063701904200040 17834072 8 15769777952854686724 17844677 252 17240762848202604468 19489759 90 17561363985195678959 200 152 11527952252853884442 20281389 69 18408881832593562784 21033648 29 16805867580961296085 21236236 1 18041282183605775891 212847 35 18411135849095396688 21315759 40 18410849962570471139 22224240 67 14273455916278833648 2297311 6 16845293856715918105 23198884 109 18273498978676351419 23402539 116 17988918972544079205 23536379 177 17632859707069251950 23559900 14 12750940162048476266 26918003 58 13912324586073483519 2767999 5 18411416215353437768 3545911 37 17489870427817123479 4325135 7 18412824707767401319 5104073 3 17822851017645676048 5283173 99 14692301590329772730 542803 24 18411136935104898439 54446538 1 18410854360616956264 59682541 52 16629688318705356629 59755656 215 17131841932584689950 59755656 520 18334855026084009087 8272917 22 18334857182859075306 > 336.97 16.91 1.32 1.05 0.07 0.07 0 -3.89 -0.02 -0.03 0 0.03 -0.06 -1.57 > 678.373 > 196.4 > 2 5 10 $$$$