1122153 -OEChem-04242408543D 50 50 0 0 0 0 0 0 0999 V2000 2.8717 -2.1904 0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 2.4336 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 -2.0929 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 0.6117 -0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -0.1023 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.3207 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 -0.6021 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 2.1818 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -1.0674 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -0.9875 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.6634 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -1.6115 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -0.4040 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -0.7056 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 -1.1730 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -1.6260 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 0.6573 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 1.0998 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -1.1835 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 0.1793 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 3.3069 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 -2.4259 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 0.7174 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 1.4848 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 1.6263 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -1.4438 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 0.1792 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 1.8613 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.0412 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -1.8454 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.2377 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 4.2441 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 3.8481 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 4.0293 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -0.8458 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 -2.4721 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 -1.9332 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 0.6244 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -2.2137 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 -2.6910 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 1.3474 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 3.2639 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 3.1320 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 4.3276 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 -2.8752 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -1.5383 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 -3.1545 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 1.4353 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -0.2595 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 1.0742 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 3 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 1122153 > 1 > 6 28 14 32 48 52 20 44 54 33 36 29 40 31 17 13 39 5 27 10 45 19 42 26 49 7 38 18 53 9 41 47 30 46 43 23 55 8 35 37 25 2 12 21 34 4 1 15 22 24 50 11 16 3 51 > 23 1 -0.57 10 0.62 13 -0.14 14 0.03 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.66 6 0.3 7 0.3 > 10 > 7 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 14 16 17 18 19 20 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00111F6900000006 > 80.7211 > 35.532 > 10366900 7 18040439897442224090 10498660 4 18335692871318902761 10670039 82 18261959518850262164 12107183 9 17396409521068070034 12166972 35 17458634457327561294 12236239 1 17313386703587715422 12390115 104 18055640508447580321 12596602 18 14273747226345803052 13668630 136 16343702102158795158 14790565 3 18194961847617927121 15183329 4 18337397024754492310 15196674 1 18337669818842434465 17844677 252 18343026613612314234 18681886 176 18273208704097998658 18927931 339 18411141329426616055 21267235 1 18336837454201789531 21279426 13 18409440402091909429 221357 26 18342174436841342788 22224240 67 11098150998031559262 2297311 6 18409456885938968951 23557571 272 18271529680294518644 23559900 14 18411131433320364202 350125 39 18409449185173195120 3545911 37 18260829276409619071 4214541 1 18410009897105594946 46194498 28 18201165425190849676 5104073 3 18335135414707515315 5281201 14 18272654567232377984 59755656 215 18335983065000213718 90127 26 18335421317479236939 9709674 26 18268709403342618223 > 444.87 14.87 3.42 1.07 8.07 3.01 -0.12 -5.02 -3.85 0.65 0.7 0.26 -0.11 2.95 > 892.08 > 264.1 > 2 5 10 $$$$