22023651 -OEChem-10171907443D 22 23 0 0 0 0 0 0 0999 V2000 -0.3043 -2.8534 0.1521 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 2.8535 0.1519 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 2.8803 0.0509 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -2.8806 0.0522 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 0.0000 -2.7071 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 0.0001 -0.0013 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -0.0002 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 0.0002 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -1.2082 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 1.2078 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 0.0000 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 0.0004 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 1.2077 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -1.2081 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 -0.0002 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -0.0001 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 0.0004 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 0.0003 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 0.0005 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 -0.0002 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 0.0006 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 0.0003 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 22023651 > 0.6 > 1 > 20 1 -0.11 10 0.11 11 0.11 12 -0.15 13 0.11 14 0.11 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 0.11 > 1 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01500DE300000001 > 63.5875 > 40.601 > 10967382 1 18410576193265768850 11471102 20 18409730673050534456 11582403 64 16235546540178788917 12236239 1 17703791418585700971 12553582 1 18412540982111594258 13140716 1 18266457797091962306 14178342 30 18053936535637663144 14790565 3 18338816584165339264 15219456 202 18040434382503495579 15309172 13 18408889559308144211 16945 1 18410854361186207330 1813 80 17914627059732074830 18186145 218 18341894112351157100 18219364 16 18261668276468826549 19049666 15 17605260796938602917 19422 9 17917991681123945383 19591789 44 18193846066120757746 19784866 34 18196371644250891240 200 152 18343577430752414721 20645476 183 17917425458479297935 20645477 70 18336256839010989087 21041028 32 18196656185749225136 21486144 27 18262235633158972396 22112679 90 17417802976391641725 2255824 54 18342461430676948878 23175994 123 18260553298706347069 2334 1 17978229692930477018 23402539 116 18272082795226207212 23419403 2 17968648320434862894 23493267 7 17168133512413485648 23526113 38 17969486135273136850 23557571 272 16877942728720206725 23559900 14 16443337629506384386 23598291 2 17917706958909372605 238 59 17829284186485049455 25 1 18337668727978757028 2748010 2 18122619449649251220 3286 77 18261116218769109543 350125 39 17545046360297379312 474 4 18199462341366290152 633830 44 18129679585014203197 77492 1 17703789223836313659 81228 2 16534511074785385010 8272917 22 18341902836052201443 90525 40 17561081372015692575 > 406.09 7.09 3.1 1.46 0.55 0 0.94 0 -0.67 3.13 -0.28 -1.67 0 0 > 791.37 > 248.4 > 2 5 10 $$$$