11653506 -OEChem-05082417043D 42 46 0 0 0 0 0 0 0999 V2000 2.0807 -1.9854 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 4.0825 0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6626 -1.4915 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 1.9334 -0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -3.4418 -2.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -0.2952 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.6133 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 0.1627 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 1.6280 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -1.7582 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 2.4701 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 0.1155 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.8128 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 -1.2646 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 2.1882 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 3.8419 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 0.9303 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -1.7968 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 3.5568 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 -1.4076 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 4.3826 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 -1.1222 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 0.4190 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -1.0001 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -2.3253 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -2.0398 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -2.6415 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -2.9411 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -2.3991 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -2.1161 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 2.5814 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 1.5701 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 4.4977 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.9728 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -2.8081 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -1.1594 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 5.4485 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -0.6609 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 1.0232 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 -2.2859 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -3.3547 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 5.0399 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 42 1 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 28 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 22 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 11653506 > 0.6 > 1 2 > 39 1 -0.36 10 0.42 11 0.1 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.54 25 0.07 26 -0.15 27 -0.15 28 0.48 3 -0.57 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.45 5 -0.56 6 -0.14 7 0.1 8 -0.06 9 0.03 > 1.6 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 1 6 7 10 12 14 rings 6 12 14 17 18 23 24 rings 6 13 20 22 25 26 27 rings 6 4 6 7 8 9 11 rings 6 9 11 15 16 19 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00B1D18200000001 > 97.0848 > 55.903 > 10254770 206 16893136596696565226 10411042 1 18336834207222299235 10616163 171 18336551504232724562 1100329 8 18335428911182493000 11045515 52 18261949760367788069 11101153 10 18263091058350110956 11115154 58 18267567153154345039 11297010 23 16603488936685952092 11552529 35 18131074796697755856 11578080 2 17774425166245610561 1200032 147 14564185375107988151 12160290 23 18123781701864323433 12166972 35 17843115064106539487 12553582 1 18264778833545261290 12788726 201 18263914463282599763 13004483 165 18339634628988893195 13134695 92 18120659295062770741 13140716 1 18337402590404659296 13540713 5 18187364273629461938 13690498 29 18267890314672427334 13782708 43 18060421292785716102 138480 1 15958081044192930728 13911987 19 17540262368215312156 14556957 393 18261125105188055044 14844126 61 18409449146138636322 14866123 147 18263365793631188059 15021287 119 18269004236395717467 15042514 8 18335712593634945073 15131766 46 15505802829298081750 15927050 60 17977384936782104195 16087824 20 18264772070201365221 16992727 255 18043231476193306061 17539 30 18411975845698222061 1813 80 18126869276258968775 18222031 100 18269547407085632930 19301679 30 18336274457067623115 20028762 73 17476064732306976757 20101258 96 18409738377842198569 21133410 171 17542730556934634650 21236236 1 18408890603385967816 21641784 216 17968677002622403876 21703447 108 18339066199263851224 23227448 37 18265055721924135180 23536364 44 18261377962987621519 23559900 14 17532929621894798611 24771293 8 17912080857116628064 255183 313 18199766751827071025 283562 15 18334294275532982642 46194498 28 16663741555697147879 463206 1 18191587673047431070 5104073 3 18334856079352583144 513202 73 18342183224155046438 5171179 24 18201429341782812736 5309563 4 18191877918452693267 57527295 17 17969199275157211875 57527452 28 16486677157101478567 59025328 239 17841126043176055991 5969126 39 18411975884389662574 6004065 56 17834664277152305899 613672 6 18191294094947371738 70251023 43 18267860773607582003 7471813 234 18267864063246335621 9709674 26 18195251010089458982 > 548.66 10.6 5.39 1.25 13.06 6.14 -0.09 -9.54 -1.94 -7.31 -0.9 -2.03 -1.33 -1.5 > 1244.075 > 282.5 > 2 5 10 $$$$