49795738 -OEChem-05231301223D 41 43 0 1 0 0 0 0 0999 V2000 -6.6285 0.8393 1.0833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -3.8396 0.5754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 2.8215 1.5071 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -0.9868 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -0.2084 -2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -3.4511 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.8280 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 0.9630 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 0.7194 -1.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -0.5299 -1.2486 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0554 -1.6368 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7623 0.6311 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 0.4107 0.8259 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2250 -2.4588 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 1.2892 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 1.9945 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 3.0861 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 1.8944 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 0.4790 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -0.1876 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.5448 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 0.5498 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -0.0701 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -2.1647 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -1.4273 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 -0.7887 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -2.2997 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 1.6092 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 0.5480 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 0.6037 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -1.8408 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -2.9513 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -0.9883 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 -3.9649 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 4.0002 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -0.1566 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 1.4293 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -0.0130 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -2.1176 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 1.6084 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -1.9109 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 41 1 0 0 0 0 M END > 49795738 > 1 > 1 82 7 54 95 21 6 44 93 3 98 50 74 71 69 80 73 8 36 72 59 32 61 100 18 55 9 87 15 20 42 14 17 26 91 5 34 84 43 88 22 58 86 62 31 48 78 96 83 25 75 70 68 67 66 47 38 4 11 40 16 89 41 79 30 39 56 77 65 49 92 85 24 64 33 101 52 63 53 19 2 13 45 81 90 57 99 46 27 37 28 10 12 94 29 51 60 35 97 23 76 > 31 1 -0.18 10 0.28 11 0.28 13 0.46 14 0.28 15 0.2 16 0.14 17 -0.11 18 0.72 19 0.44 2 -0.18 20 -0.14 21 -0.15 22 -0.15 23 0.18 24 0.18 25 -0.15 3 -0.08 33 0.4 34 0.4 35 0.15 38 0.37 39 0.15 4 -0.56 40 0.15 41 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 > 7 > 11 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 3 8 15 16 17 rings 5 4 10 11 12 13 rings 6 20 21 22 23 24 25 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D29A00000001 > 44.5113 > 55.83 > 10692045 39 17968361421800647971 10764073 3 18262513827488057925 10928967 22 18409732837440492518 11089746 13 7637411721918920572 11370993 144 18335423418393477497 11399510 152 17899411983815059779 11405975 8 18261672567811243849 11552529 35 17680997297112606863 11796584 16 17986974009895260280 11991303 11 17486220204154426069 12107183 9 18260542355878750657 12422481 6 17313097600944052029 12596602 18 5256105918049109309 12633257 1 17385733477957877828 12760667 363 18335146444062172503 12892183 10 17899980431121065785 13103583 49 18187632597168295217 13402501 40 18412261722668569550 13533116 47 17972325015031766687 13914758 101 17967820457980227741 14251751 18 18201445804613523038 14251758 9 17313374630872386029 14251764 30 18342737420774544835 14341114 176 18335697200983716313 14347424 109 18186522111699222257 14420673 8 18411132567703926835 14480069 147 17630323271130595298 14790565 3 17398114854997887808 14863182 85 18051700945405943436 14866123 147 18192714677393430145 14957384 54 8286195046631063188 15475509 84 17530961410219262297 15537594 2 17632865209386387523 15728490 83 17907580585851937978 16991981 162 15624841524182592439 16994733 274 14058139482420613096 17909252 39 18338239387942314066 1813 80 17632583699886927869 1979834 28 17022617602553357142 20403669 9 18260547856998308740 20429552 37 17968086543450507941 20775530 9 18128550438550155518 21315759 148 18267020553582159337 21315763 191 18342735247346837917 21403212 168 18262235638530203657 21521721 280 17971198033036532144 22950370 63 18413105048239651941 23559900 14 18338522941556373889 25222932 49 18263930930235166278 2838139 119 8286208240301110723 3117164 225 18260824878790655473 316301 35 18411425007547079946 3421961 26 18334581205039317216 345986 75 17603867827407152640 3472631 163 7348876772387386372 3737641 26 18341898489017783962 4073 2 18266740173458131545 439807 62 18201435934451635722 44317340 157 11527682894475567149 5104073 3 18041836213069560451 513202 73 18129372869179709161 5312625 73 12103844536540286885 5486654 36 18261675994747065144 6371380 46 18337393850715540613 7097593 13 17899983725250218733 79837 15 17246379381104853777 8509985 295 15647051547352377185 8863177 126 18410292480136577082 88748 71 18196658604064057354 9841814 1 18040154003055169076 > 488.64 14.79 3.98 1.41 7.01 1.61 -0.37 8.81 2.74 -1.42 1.71 -0.42 -0.13 0.72 > 1009.721 > 283.7 > 2 5 10 $$$$