54687090 -OEChem-04192421463D 43 45 0 0 0 0 0 0 0999 V2000 -7.8608 -1.9445 0.2271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.9123 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 2.7158 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 1.5449 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -1.3181 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 1.1766 -0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 0.2642 -0.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 0.5203 -0.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.1890 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.1961 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 2.2203 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 0.4547 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 1.5471 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -0.8336 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 -0.5513 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -2.5414 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 2.4735 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 -1.8886 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -2.8843 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 0.8215 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 -0.0012 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.3304 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 -1.0100 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 1.3173 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -0.7004 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1433 1.6269 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0946 0.6181 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 1.9646 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 3.1556 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 0.1767 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -3.3608 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 3.2654 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 1.5952 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 2.8044 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 -2.1493 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -3.9273 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -2.4858 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -0.3230 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 1.3007 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -2.0403 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 2.1353 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4615 2.6543 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1502 0.8744 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 3 13 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 54687090 > 0.8 > 1 17 7 25 21 6 18 24 16 19 11 8 5 9 15 22 14 2 20 23 12 4 13 3 10 > 37 1 -0.18 10 0.03 11 0.3 12 0.03 13 0.62 14 0.05 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.62 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.45 38 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.48 7 -0.43 8 -0.43 9 0.12 > 6 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 21 23 24 25 26 27 rings 6 6 9 10 12 13 14 rings 6 9 10 15 16 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0342757200000001 > 81.9206 > 47.233 > 10299344 5 18343868823225570571 10411042 1 18122624952025324422 10595046 47 18411982477338736425 10835480 77 18410288133793587097 11135609 187 18265058114664569732 11497681 19 18338792451260665471 11524674 6 16917347048629282975 11578080 2 13624682530627053100 12107183 9 17981049605143188105 12166972 35 18409452496799033389 12236239 1 18131915961911382873 12516196 113 18273494568145722273 12616971 3 17917418826722485559 12788726 201 17417821620739192264 13073987 5 18341896294780450329 13533116 47 18272088305326421832 13685833 64 18410295800631742971 13782708 43 17968091976262916403 14251764 18 18202003261651724541 14341114 176 18409732863441858861 14461889 52 18262234542126568546 14933364 13 18408605855707552573 15183329 4 18336265652742400697 15483637 11 18194122056050548878 17844677 252 18410580552605210021 19427546 62 18263364870925375388 20028762 73 18200594696641159798 20157964 124 18411702114784682440 20554085 129 17987508390523399056 21130935 74 18413390934554171995 21267235 1 18342181025294697222 21279426 13 18335980866203668477 21315763 28 18409729547784998631 221357 26 18334574607610464524 22149856 69 18411430514017141001 23081809 10 17917708003150732717 23522609 53 18047785674044926165 23536379 177 18411138022370044809 23559900 14 18410006680898192673 23569943 247 17606111789074867403 239999 70 18410293580260433350 255183 451 17912934881620907574 29717793 49 17989210313298123740 3004659 81 18333731291035193450 335352 9 18409451384623907286 3633792 109 18337386051155014941 4073 2 18041565844504172547 4093350 32 17489591169259718230 4098825 35 18409167693348957257 4340502 62 18410287056246964428 439807 62 18413390956471860211 46194498 28 17748828531609302780 465052 167 18272653428433321614 5104073 3 18335703828044089705 > 519.1 20.54 2.88 0.74 28.14 0.15 0.05 4.42 -0.58 -4.16 0.18 -0.1 -0.13 0.9 > 1119.095 > 285.5 > 2 5 10 $$$$