6287030 -OEChem-03282413083D 40 42 0 0 0 0 0 0 0999 V2000 -7.2517 -0.4894 0.0127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 2.1479 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -2.2360 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -1.6020 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -0.0184 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -1.8660 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 0.5002 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 0.0728 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 0.0569 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 0.5655 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 0.5480 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2231 0.1241 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 0.9311 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -1.4246 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 0.3483 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.1107 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 1.1758 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 0.7648 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 0.5957 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 0.5538 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 0.2065 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9201 0.1646 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5993 -0.0089 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.5970 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -1.0132 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 0.4737 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 0.4491 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -1.0287 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 0.1887 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 1.6604 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 1.6420 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 0.1590 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2326 0.5503 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 -0.9670 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -2.8744 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 2.2553 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 0.7607 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 0.6861 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 0.0749 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 0.0000 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > 6287030 > 0.6 > 1 2 > 24 1 -0.18 13 0.62 14 0.69 15 0.03 16 0.62 17 -0.18 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.42 6 -0.49 7 0.3 > 3.6 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 18 19 20 21 22 23 rings 6 5 6 13 14 15 16 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 005FEEB600000001 > 57.9451 > 35.522 > 10 15 18041272262431502712 10670039 82 18262532381773027076 11646440 116 18201725071476040145 11719270 70 18187640284669761810 11796584 16 15864073169575155593 11963148 33 18259980509126159475 12236239 1 17561084692257644049 12516196 113 18344145895059267969 12596602 18 17203892959512010171 12730499 353 17847066579862838966 12916748 109 17989489610541857392 13140716 1 18266740370921287920 13533116 47 17988926614061558294 13583140 156 16805328811642108737 13862211 1 18410291406399897896 14123256 10 18413671314261084695 14849402 71 17702942689698419760 14933364 13 15841554080453286289 15183329 4 15052021151720183048 15196674 1 18338517413621759733 15537594 2 18273210898509600767 15788980 27 14996288006772593441 1601671 61 18408886243893909588 17844677 252 15841558478431277784 200 152 18343298155273830209 21267235 1 18413112753226228148 21344244 181 17703805699505773606 21641784 216 18115041705431633580 22224240 67 18411694413686723002 22956985 138 17755290185616606650 23035841 295 16487255469714871815 23198884 109 16630530635202223327 23402539 116 16773795892052343185 23536379 177 15626227905176213516 23559900 14 18129092488855052712 23569914 152 16762250740714190093 23569917 315 18409733941484912362 23569943 247 17628937646041030846 29717793 49 13262398847494779371 335352 9 18410858789339700844 34797466 226 16660374666134542695 3545911 37 18411699889411562703 4072396 5 18334285462492147754 4073 2 17060051605639879526 4325135 7 18260830406276188007 465052 167 17748830722031839728 5104073 3 18265896852571893921 542803 24 14333407848212960985 59682541 35 18335984267922982987 59755656 215 18411138030632983759 7495541 125 17313391161726839028 > 447.63 15.88 1.49 1.16 5.18 0.5 0.01 -0.9 0.09 -0.51 -0.02 -0.27 -0.18 0.04 > 955.61 > 246.6 > 2 5 10 $$$$