9551957 -OEChem-03192406173D 41 43 0 1 0 0 0 0 0999 V2000 -2.2253 4.7666 0.6039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 -1.9678 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -2.9216 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 1.7655 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.2097 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -2.2290 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -0.4609 -0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -1.0753 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5116 0.3891 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -1.4628 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -1.9136 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 0.9688 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 1.1630 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -2.3562 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 2.3225 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 2.5167 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 3.0964 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 0.6247 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.4741 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -1.6564 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 0.6957 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 -0.4998 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -1.6694 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 0.6827 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 -0.5145 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -1.4189 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -2.2877 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -0.6608 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 0.7498 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 2.8371 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -0.7767 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 3.1066 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -2.8130 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -1.3515 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -2.5727 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 1.6494 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 -2.5967 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 1.6001 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -0.2825 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1303 -1.4940 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 0.2198 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 33 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 9551957 > 0.8 > 1 31 29 21 16 34 11 30 26 22 23 17 25 2 33 32 13 3 28 8 27 18 24 15 7 35 12 6 4 14 10 5 9 20 19 > 35 1 -0.18 10 0.28 11 0.39 12 0.12 13 -0.15 14 0.72 15 -0.15 16 -0.15 17 0.18 18 0.69 19 0.12 2 -0.43 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.4 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.85 7 -0.55 8 0.2 9 -0.14 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 5 2 8 10 11 14 rings 6 19 20 21 22 23 24 rings 6 9 12 13 15 16 17 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0091C05500000001 > 78.6147 > 45.723 > 10411042 1 18268145538940587759 10595046 47 18409729552602179460 11014199 57 18335425681351255892 11101153 10 18336832013111618316 11315181 36 18040152937802760630 11545043 162 18201994418177016352 11809386 21 18261948566377604650 12107183 9 17617654359343092626 12616971 3 17240776047249067292 12760667 363 18410292553736752511 12788726 201 18335974324683633907 13009979 54 18261683648183841804 13140716 1 18412552037305082489 13583140 156 17703780402137284452 13631057 29 18408601478772050010 14251740 79 17748826353865834475 14461889 52 18342727530451345314 14508225 48 18339066181926122805 14565420 104 17050790131653553257 14790565 3 17546729253201670313 14844126 61 18413386540686355987 14866123 147 18410578349713989067 15042514 8 18410299099477979617 15131766 46 16012170866219010061 15927050 60 18124032322186207343 16087824 20 18340765933241760077 17492 89 18337392737859789308 17844677 252 18341615932368931380 18927931 339 18343584044559043447 20101258 96 18343020025354495929 21033648 29 17560219372264014888 21130935 74 18338508631506228298 21236236 1 18411418397428926234 2303208 19 17632304445898503934 23081809 10 18041000610360995630 23559900 14 18339348742970279081 3004659 81 17895468240947037166 329604 57 18335143141559369422 335352 9 18411414004416088661 3418910 222 18262807388687894644 3610482 184 18043554762470745452 4073 2 18337112272749194794 4214541 1 18340484470194662340 484985 159 17967258619954059043 497634 4 18113617889370254460 5104073 3 18342734092760232736 5309563 4 18266742574698972563 5364581 5 18200014253681373528 5969126 39 18272921744062526789 59755656 520 18192142699455955397 6431902 208 18410290341543868966 77188 2 18195246839887776181 7970288 3 18194963169803313519 9709674 26 18128539267033880710 > 483.81 15.39 4.14 0.93 30.53 3.49 0.02 -7.12 0.42 -8.04 1.17 -1.03 -0.56 0.59 > 1041.347 > 266.9 > 2 5 10 $$$$