54718830 -OEChem-04242414343D 41 42 0 0 0 0 0 0 0999 V2000 -1.9921 -1.6556 -1.0924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 3.3685 -0.4533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 3.1721 -1.3324 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -3.7363 0.4038 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -3.3322 -1.3740 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 0.8245 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -1.5770 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -0.6326 2.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 -1.5793 -1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 -1.2452 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 0.5857 0.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 1.4583 0.6831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 0.7907 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 1.4103 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -0.4980 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 -0.6014 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 0.8238 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 2.5952 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 1.4224 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 3.1935 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 2.6073 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 0.9642 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -0.4967 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -0.7356 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 -2.9388 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -1.0465 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2032 -1.2930 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.8483 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -0.0901 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 4.1166 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 0.9320 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.9767 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6553 0.2748 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -1.2098 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.6531 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 -3.0930 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -1.1252 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -0.8068 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3967 -2.0612 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 -2.7233 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -0.9741 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 38 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 54718830 > 1 > 1 59 45 11 31 38 51 64 20 34 39 63 13 5 29 73 57 48 18 54 44 33 3 66 71 23 60 12 69 2 42 67 7 19 46 28 37 43 6 35 27 55 41 72 49 70 17 32 10 30 47 62 61 52 24 25 56 4 58 36 40 9 53 8 15 21 65 16 50 14 26 22 68 > 32 1 -0.12 10 -0.57 11 0.31 12 -0.71 13 0.23 14 0.05 15 0.12 16 -0.09 17 -0.15 18 0.19 19 0.08 2 -0.18 20 -0.15 21 0.18 22 0.26 23 0.42 24 -0.06 25 0.96 26 -0.14 27 0.71 28 0.28 29 0.15 3 -0.19 30 0.15 37 0.15 38 0.45 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.53 9 -0.43 > 8 > 7 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 11 12 13 15 16 rings 6 14 17 18 19 20 21 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0342F16E00000001 > 66.1455 > 35.523 > 10042902 136 18410575110606969198 10290309 65 18049159969490980143 10622 236 18054774342340352799 11135609 201 8214151789368036607 11315621 246 18336829697938999406 11524674 6 17060050402743159750 117089 54 18266186208682853635 11756154 67 18409171030132572343 12107183 9 18339931424778853841 12128747 34 16485578593917578216 12422481 6 17775002418302853614 12553582 1 18261098652268206904 13009979 54 18342744056863189905 13402501 40 17988927717704753382 13690498 29 18040999492615048860 13782708 43 18130779024477010626 14114206 34 17095792248902745281 14117953 113 18411691076966788583 14251740 57 18340483495041576224 14251764 30 18411418393508797838 14420673 8 18272375243581017703 14556957 393 16733561411775615692 14767858 380 17603595097674751122 14955137 171 18060418010923877512 15361156 5 18187375332421403153 15537594 2 18261108526361435162 16110190 28 18342455962977644844 16120349 21 18412552016199141163 17492 89 18193839482247129339 1813 80 17749097915847217396 18603816 31 17417231161973641743 18643901 69 18270690753592289294 19841028 212 18120087536649449163 20621476 21 18202287970617918814 21267235 1 18334864900645969289 21307412 95 18339633461137389735 21344244 246 18262245551283529380 21403212 168 12535060859445111756 21781055 127 17273443624326878009 22950370 63 18408886235061472768 23559900 14 18342448288072112633 255183 451 18264489662240396431 2838139 119 10665236968558713290 335352 9 18262797364133615821 4017518 198 17988641836191850263 5104073 3 18130232670034316777 6058803 2 18124327257870459617 6700243 42 17983600528476443356 7237137 82 17895755076507365076 7970288 3 18334566945495096386 > 518.84 17.31 4.21 1.25 22.72 0.4 0.1 -18.35 -0.5 -3.36 -1.62 0.91 -0.17 -0.25 > 1084.771 > 297 > 2 5 10 $$$$