5287969 -OEChem-04252410053D 48 51 0 1 0 0 0 0 0999 V2000 2.3974 1.1259 2.5289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -1.8741 1.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 0.4493 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -1.7258 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 2.9955 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 4.1157 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -3.9489 0.0231 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2509 -1.9650 -0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0374 -2.6481 0.9673 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0755 -1.9333 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -4.0290 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -3.3436 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -0.6269 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 0.5563 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -5.2742 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -0.5822 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 1.7785 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 0.6424 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 1.8275 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 3.0103 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 1.6093 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 2.8419 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 1.3793 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 1.1529 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 1.3913 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 0.9411 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 1.1795 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 0.9545 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -2.6181 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -2.7609 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -1.3962 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -1.4977 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -4.4488 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -4.7010 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -3.9657 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -3.2716 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -5.9696 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -5.7033 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -5.2081 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -2.3351 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 0.6718 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 3.7321 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -2.4910 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 3.7478 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 1.5634 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 0.7640 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 1.1892 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 0.7894 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 5287969 > 0.8 > 1 4 6 5 3 7 2 > 36 1 -0.18 11 0.27 12 0.27 13 -0.14 14 0.08 15 0.27 16 0.08 17 0.09 18 -0.15 19 0.08 2 -0.68 20 0.47 21 0.05 22 -0.14 23 0.03 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.16 4 -0.53 40 0.4 41 0.15 42 0.15 43 0.45 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.53 6 -0.57 7 -0.81 8 0.14 9 0.28 > 3.2 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 cation 6 13 14 16 17 18 19 rings 6 23 24 25 26 27 28 rings 6 3 14 17 20 21 22 rings 6 7 8 9 10 11 12 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 0050B02100000001 > 90.4552 > 55.85 > 10006869 2 17555462726324000409 10162869 55 15966526406340973337 107951 10 17749686142110274874 1100329 8 17259910615599094501 11578080 2 12203887849415943212 12156800 1 15550735449798334174 12236239 1 17894630353617058364 12422481 6 17687714192319625866 12553582 1 16969704979835221662 12788726 201 17827931942170906914 13140716 1 18266736892013270889 133893 2 17759495817027470157 13726171 33 17760970558473886316 13785724 45 16969165098299762678 138480 1 17617379481082856822 14022347 108 18265332996159138040 14251757 5 18192444180242195860 14725015 67 18268987768730935623 14790565 3 18337968873469181309 14844126 61 18120363522393243634 15420108 30 17988097616822680675 15439362 3 17687176492168200828 15927050 60 18268713810231816869 16719943 64 18410013243571161214 16728300 4 17969197036735439923 16752209 62 18336536218043529249 17974551 9 15758600330848590230 19591789 44 18411420647880974191 20028762 73 18055920042241647519 20511986 3 17605255463133313388 20642791 178 17113837188708742164 20642791 239 17113847101777442196 20642791 35 18053111622606969207 20775438 99 16472867548391263279 20905425 154 18199189473287399189 21133410 230 17757320055542569010 22311459 1 18410856565043331885 22956985 138 17900817158968981603 23366157 5 17901112923084886845 23419403 2 17252358190518264537 23559900 14 17763450730578004725 23728640 28 18265891548176863762 3027735 51 18413109472245740875 3084891 72 18410292548829524237 3178227 256 18192163796740858579 3298306 158 18270679753964733782 3383291 50 18194398016468184050 3882209 13 16759124275712412366 43471831 8 18411136892271380645 5265222 85 18411989061987760124 5385378 56 18268156366400413577 57527358 35 15481020910749691579 59755656 215 18411980252661507757 602551 16 18340762741326392760 6287921 2 18122331394250335394 70251023 43 17038954404186110922 9981440 41 18408328786792677650 > 543.77 7.27 5.97 1.38 5.17 6.5 -0.54 -4.18 0.72 -2.8 -0.1 1.41 0.27 0.18 > 1189.081 > 294.3 > 2 5 10 $$$$