177802 -OEChem-12282222013D 33 35 0 0 0 0 0 0 0999 V2000 0.8987 1.2354 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -0.0921 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 1.5534 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -1.1361 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 0.5536 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -0.8070 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 2.3611 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -0.3802 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 3.0017 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -2.4562 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 0.9079 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -1.7634 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 2.8999 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -1.6904 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -2.7289 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 -0.0612 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 -1.3974 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 2.0687 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 3.1724 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 0.3773 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 3.2382 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 3.7173 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 3.2507 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -3.3100 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 1.9303 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -2.8253 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 3.2476 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 3.7422 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 2.1345 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -1.8978 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -3.7548 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 0.2267 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -2.1612 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 177802 > 0.6 > 1 > 20 1 -0.14 10 -0.15 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 20 0.15 24 0.15 25 0.15 26 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 7 0.14 8 -0.15 9 0.14 > 1 > 4 1 13 hydrophobe 6 1 2 3 4 5 6 rings 6 2 4 8 10 14 15 rings 6 5 6 11 12 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002B68A00000001 > 68.5324 > 20.346 > 10319926 262 17545573688879511442 10411042 1 18266178331670329203 10608611 8 18408601470282127757 10967382 1 18265898132124026687 1100329 8 17907862807920530952 11578080 2 17343748622473223785 11680986 33 18264775530889315003 12553582 1 18338240340786301303 13027679 85 18195246620269093404 13140716 1 18410012181985959763 13380535 76 17976535336231212050 138480 1 18410294705050942692 14178342 30 18124311864095241233 14790565 3 17259070593258880468 15042514 8 17615973201210456635 15442244 35 18339647728786592281 15536298 74 18270965759673012004 16945 1 18337952285829736557 193761 8 18337954493443316509 19591789 44 17616263918903494956 19868273 325 18121218679898099446 20028762 73 16687120595692576358 20510252 161 17548974460419319808 20645477 70 18335412522035099831 20905425 154 18412552011028591012 21029758 11 18124585392992219789 21267235 1 18337402521595401071 21501502 16 18410580599712427293 221490 88 18263371428950624547 22721475 48 18337115553233640951 2334 1 18193840568103299637 23402539 116 18052804854552131967 23419403 2 17753012130392507742 23463225 33 18409452470585786775 23557571 272 17983019942981310302 23559900 14 18410848829168363072 2748010 2 18264774435477267797 3091708 16 9286654978510832800 335352 9 18193558861499035749 34934 24 18264762164803552543 352729 6 17184754035084423063 43471831 8 18121214548039256026 54173680 148 17689437087958317646 58807428 26 18123173861012769768 7364860 26 18341332274947168290 81228 2 17762350114895772474 84936 182 18058453273338286433 8809292 202 18187936040586700883 > 349.85 5.13 3.65 0.7 2.53 1.23 -0.05 -1.51 -0.3 -2.25 -0.25 -0.15 0.2 0.45 > 779.792 > 175.5 > 2 5 10 $$$$