5283630 -OEChem-03252318453D 75 78 0 1 0 0 0 0 0999 V2000 -0.3720 1.1948 0.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3474 0.6464 -0.9223 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8720 0.7840 -0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3820 -0.0123 0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9508 0.0416 0.5342 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8389 0.9562 -0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0859 0.3631 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 0.3860 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -0.4461 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3977 1.3021 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 0.2949 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.3878 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 0.3162 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -0.8485 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 2.6969 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 1.6428 0.7222 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4588 -1.9688 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 1.4827 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.3450 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -2.7763 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 1.3279 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 1.2290 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -0.1573 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 -0.4089 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 -1.8943 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4870 -2.5016 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 -2.6932 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -0.4335 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 1.8431 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -1.0606 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.1296 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.6796 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.7189 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.3806 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -0.3062 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -0.2444 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 0.7137 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 2.3033 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 0.9305 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.7177 -2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 2.4106 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 0.7258 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.1018 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 1.3580 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -0.5700 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 -0.6583 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 3.3391 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 3.0286 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 2.9238 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 2.7328 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -2.2649 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -2.2428 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 1.5345 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 2.2178 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 1.8131 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 -2.6063 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -2.8975 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 -2.6502 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -3.8428 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 1.8569 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 1.7532 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 0.1575 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 1.4527 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 1.8043 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -0.6947 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -0.5622 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 -0.0234 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 0.1630 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5644 -1.9612 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0515 -1.8883 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 -3.5007 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -2.6117 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 -2.2412 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 -3.7140 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -2.7729 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 M END > 5283630 > 0.8 > 1 6 2 4 3 5 > 0 > 7.2 > 7 1 22 hydrophobe 3 25 26 27 hydrophobe 5 1 2 6 10 12 rings 5 16 21 23 24 25 hydrophobe 6 1 2 3 4 7 8 rings 6 3 4 5 9 11 13 rings 6 5 9 14 17 19 20 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00509F2E00000001 > 84.516 > 35.655 > 10554248 39 13407063778626020889 10556698 54 14202496768970838919 10693767 8 17313096423959794738 11763715 3 18265635228755482308 11796584 16 18197778799710693615 12422481 6 17989204833089283351 12596602 18 18201999910749143600 13075007 39 16988561320540879195 13140716 1 15193842784616445744 13583140 156 17699839636351745944 13782708 43 18131066030975784303 14211702 104 18409452479487431963 14251751 18 18342737455767272911 14251764 30 18341610404213050591 14341114 328 11959737075384604277 14848178 5 18334574651035124847 15163728 17 8142086489721045761 15183329 4 16660360398828204543 15188451 53 18271801316133922927 15238133 3 9583513192705117318 15475509 35 18201715133106638482 15880784 105 18409729530283447881 17349148 13 18188782647080189393 17913733 40 14045749188512290613 1813 80 18130788927991405568 18222031 100 18040438775965233596 20028762 73 18337105675015498146 20775438 99 17459191948673422490 21033648 29 15841550722216193785 21424621 283 10231752301652494189 21637258 2 18411131420757241653 22393880 68 15357992182277506985 23559900 14 14045729427758424512 23569914 152 15796471754826918559 23569914 2 8284228939321403559 25222932 49 18200583804576989262 268830 7 11383822740951067208 2748736 6 8646499492490005467 2838139 119 11675144978772122971 29717793 49 17603865585550229117 3472631 163 9007056859875535875 3680242 22 12391516368868828626 3882209 13 14422023971232411457 392239 28 14907888358710641211 4015057 19 16805613598518970877 439807 62 18260271884919767539 46194498 28 14419288584472184165 465052 167 17917992767692408492 5104073 3 16271654368875096635 57724786 102 11383822779964741850 59682541 52 15285625591444861771 7970288 3 18340765940528486327 > 555.65 15.18 2.77 2.07 17.44 1.66 -0.25 13.71 0.19 1.4 0.25 -1.07 -0.24 -1.04 > 1142.371 > 317 > 2 5 10 $$$$