14475208 -OEChem-12282222013D 33 35 0 0 0 0 0 0 0999 V2000 0.3442 -0.4632 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.6024 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 0.8370 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 0.5637 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -0.0896 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 1.0070 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 0.4614 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -1.5540 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 1.9613 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 1.8266 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -1.8471 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -1.3708 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.1120 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -0.7799 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -1.9347 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 1.6663 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 0.2064 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 2.0109 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -2.5805 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 2.9639 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 2.7448 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -2.7855 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -2.2418 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 1.0222 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -0.7097 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -0.8661 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -2.9083 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 1.3925 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 2.2620 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 2.2829 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.7079 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 0.3537 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.0469 -1.6150 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 8 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 14475208 > 0.6 > 1 > 20 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.14 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 26 0.15 27 0.15 5 -0.14 6 -0.15 7 -0.14 8 -0.15 9 -0.15 > 1 > 4 1 17 hydrophobe 6 1 2 3 4 9 10 rings 6 1 3 5 6 8 12 rings 6 2 4 7 11 14 15 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00DCDFC800000001 > 55.5516 > 20.346 > 10062212 137 18335693961976812891 10608611 8 18412256268281299081 10616163 171 18411982476769128255 10967382 1 18267019449575032115 11132069 177 18411975853929187656 12011746 2 18342171163870268813 12032990 46 18340770445827347362 12236239 1 17894910729244872456 12390115 104 17985560952791794849 12403814 3 17530962458496476813 12954195 1 17986409810438847236 13140716 1 18339363084024167489 13214271 11 18342733031170158535 13221675 6 18411416202579299218 13288520 33 18342178885894445150 13583140 156 14117527536540591679 13760787 19 18260266330577039714 13862211 1 18411411847540840594 14790565 3 18051699832582230361 15196674 1 18410572859954662530 15375358 24 18272366451587433318 15415430 112 18410576192791047622 15442244 35 18194397788702561346 15536298 74 18271241750398758320 16945 1 18411129204232493457 17804303 29 18342458174680210481 19107657 46 18411697686124871487 200 152 17846491548002448159 20510252 161 18128816343906382729 20871999 31 18335137609087662671 21029758 27 18188215402481374965 21267235 1 18338805605954019907 21421861 104 17751914718851025394 21501502 16 18337390556042705181 221490 88 18192153921582526618 2297311 6 18271820033400873932 23175994 123 17060344040908788936 2334 1 18194679504249986553 23366157 5 17825381045056472488 23402539 116 18341041969454426230 23402655 69 18410852118728196573 23463225 33 18409164419845132923 23557571 272 18272098205231437214 23559900 14 18341891828125199662 2748010 2 18195235848469931537 2871803 45 18409161130195791206 293599 30 18338517418233712333 296302 2 16877663461303925202 3312278 4 18411418405871025035 335352 9 18267019462148632981 34934 24 18336539426505087427 350125 39 18409169943969861953 3545911 37 18412827966845452547 4214541 1 18411135831308995817 4340502 62 16443356304224609001 474 4 16878798248041806116 4990 188 18131078125809041534 5104073 3 18410289190312909634 7364860 26 18125436664095167801 8809292 202 18261392320710143163 9709674 26 18412829079268921246 > 349.85 8.7 2.08 0.7 5.61 0.03 0.06 -0.17 1.35 -1.54 -0.03 0.38 -0.01 -0.1 > 776.297 > 175.2 > 2 5 10 $$$$