24867290 -OEChem-04252422433D 61 64 0 1 0 0 0 0 0999 V2000 2.3260 0.4080 1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 2.9882 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 1.4086 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 0.4123 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1267 -0.8869 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3101 -1.4022 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.1659 -0.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0248 -0.8331 0.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4373 -0.8330 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9157 0.5755 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2891 -0.1663 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4122 1.6013 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 0.6386 -0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1084 1.6898 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8110 -2.1419 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -1.7043 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -1.8930 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -0.1194 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -0.7435 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 -1.5848 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 1.0117 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 1.6527 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 0.3715 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 0.8917 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -1.2349 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -0.4504 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -0.4317 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 -0.2020 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 0.8115 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -0.5119 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -1.0910 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 0.6788 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 2.2121 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 2.1267 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 1.6233 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -2.7263 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -2.7756 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -2.0292 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -2.2069 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -2.8709 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.9917 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -1.0969 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.6290 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -0.1020 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -2.5262 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -1.0405 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 2.0372 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 0.3608 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 2.6828 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 1.5894 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 1.4772 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 1.3610 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0397 1.6728 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 1.0112 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 3.6372 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 -2.2220 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -1.1682 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -0.9324 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2101 1.3167 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 0.3074 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1194 1.5331 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 24867290 > 0.8 > 1 3 11 12 2 17 4 14 10 5 9 8 7 16 6 15 13 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 017B71DA00000001 > 104.0644 > 55.945 > 10050765 1 18048034073778222002 10165383 225 17060344015951634271 10299344 5 18343303673990339906 11315181 36 18201718474743668641 11524674 6 15985100825660657670 11991303 11 16298683771265355626 12166972 35 17530969107132497876 12236239 1 18409731763544823286 12553582 1 18339066160345264429 12741549 16 17167582705203230989 13140716 1 18268429212513383521 13224815 77 18261392218094755111 13583140 156 15647047187986769867 13782708 43 14057549104341354354 14251764 18 18342176678729667318 14787075 74 18113622313497623385 14790565 3 18339087081115548245 14849402 71 18339645667583085824 14856354 85 18272372013855165663 14955137 171 18336835294038929185 15183329 4 18411973655644735190 15461852 350 12468364552327408960 15849732 13 17748828527272020062 16087824 20 18339079273556431981 17349148 13 17822009800301869425 18336668 15 18040436602759644828 18608769 82 18335142041774156283 18681886 176 18260823834902540696 21150785 3 16008750225583825082 21267235 1 18335424577385638439 21298829 104 9367079860790597899 21521721 280 17704067435149602170 21792961 116 18114170900769352335 23035841 295 18272651255322151262 23402539 116 18412258446077436836 23522609 53 18196680516713577120 23559900 14 18201146746304511944 23569943 247 17898565377026535410 3009799 131 11600007634957333290 335352 9 18343860035326850989 34797466 226 17846785122778004508 350125 39 18412542090039122504 4093350 32 16415480498148972792 4258327 124 17023767731177675556 4325135 7 17312823788399915675 5104073 3 18265042557400720875 5265222 85 17417528159262976398 59755656 215 18412261706232336822 7226269 152 18272087180161301040 > 561.59 17.31 2.03 1.24 23.04 0.3 -0.14 -0.62 2.78 -1.03 -0.18 -1.04 -0.05 -0.56 > 1200.432 > 307.3 > 2 5 10 $$$$