9928470 -OEChem-04252412453D 38 43 0 0 0 0 0 0 0999 V2000 -6.6825 1.1204 0.0288 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -1.4120 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.7553 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -1.3473 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.0836 0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 2.7181 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -2.7625 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -2.0760 -0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 0.7837 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1074 1.3201 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 2.1994 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -0.2484 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -0.5822 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 1.7023 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 1.4118 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -1.4739 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 0.6092 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -0.7960 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 3.0312 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -1.2300 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 -2.6557 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 1.2078 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 -1.5985 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 0.3995 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -0.9928 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 0.6404 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 0.9849 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1317 1.5239 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 2.9936 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 2.4531 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 1.5865 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.7042 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 3.6692 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 3.5816 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -3.4920 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 2.2887 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -2.6812 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -1.6224 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 5 20 1 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 21 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 M END > 9928470 > 0.6 > 1 3 5 6 2 4 > 34 1 -0.18 10 -0.2 11 -0.2 12 0.39 13 -0.07 14 0.37 15 0.41 16 0.23 17 0.09 18 -0.02 19 0.25 2 -0.02 20 0.52 21 0.04 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.5 30 0.1 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 5 -0.57 6 -0.7 7 -0.57 8 -0.41 9 -0.01 > 3 > 8 3 3 6 15 cation 3 4 7 21 cation 3 5 8 20 cation 5 2 5 8 12 20 rings 5 3 6 14 15 19 rings 5 4 7 13 16 21 rings 6 17 18 22 23 24 25 rings 6 3 4 13 15 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00977F1600000001 > 58.3305 > 40.828 > 10 15 18114185241865522897 10006869 2 18338223852327678803 10411042 1 17545601609470157338 10498660 4 18336544924031590774 10670039 82 18334590027572030756 10906281 52 18336844042871155377 10967382 1 18410012092366821487 1100329 8 18264770046020736728 11112241 14 16484137400899776560 11578080 2 16952511521395569381 12011746 2 18342458166427801460 12035758 1 18262247719592654411 12236239 1 17749104513327816970 12403259 226 18049158865894952966 12596602 18 17240479247565138072 12788726 201 17417820508585372856 12838862 33 18337934762448123549 13140716 1 18121500421046595195 13402501 40 18412824711729961592 14020679 6 17677051385596967809 14787075 74 18413384354099440568 14790565 3 18411141320451702217 15081414 286 18341623610989650408 15196674 1 18410855451575325882 15927050 60 17477485769424093412 15961568 22 18335706057306624700 1601671 61 18411980282008840768 1813 80 17458065958297778245 19591789 44 18411135805549579163 19611394 137 17898021371682713514 20510252 161 18341612577508687632 20642791 178 18115318898409767357 21033648 29 18059564849428781979 21267235 1 18338525131451527127 21304253 335 18408610266006041181 21623110 236 18413114956629185161 21792934 111 18337659811510658345 221357 26 18201444636788366804 23227448 37 18341330114832001646 23352939 185 18202285796741910241 23402539 116 18342168981731885999 23559900 14 18269832172160396864 335352 9 18410292544703615621 34797466 226 17275111647209870877 34934 24 18410286983248565515 350125 39 18410293631731521097 3680242 22 18334008381108693256 4093350 32 17275112695345343629 5104073 3 18336549321914832211 5265222 85 16897648485605555080 5486654 2 18411703200963216804 59755656 520 17095237056119229714 > 480.6 13.05 3.07 0.65 1.72 0.16 0.01 4.48 0.41 0.66 -0.18 0.19 0.01 0.3 > 1081.288 > 257.9 > 2 5 10 $$$$