25163487 -OEChem-04232413523D 47 50 0 1 0 0 0 0 0999 V2000 -3.6359 -3.1576 -0.4888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -0.7628 1.4336 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -1.7104 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 0.1423 2.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -2.6045 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 0.1220 0.2751 N 0 0 1 0 0 0 0 0 0 0 0 0 2.4676 -0.3995 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 1.5125 0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 0.3036 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 1.5882 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 1.4018 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.2642 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -1.6872 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 1.7762 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 3.5459 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 3.0709 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 3.9514 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -1.3614 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.7145 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -2.0630 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -3.4163 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -3.0905 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -1.7236 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 0.2070 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -0.5842 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 1.3427 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 0.0020 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 2.0478 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 1.9971 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 0.4352 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -0.5596 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 2.1916 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 1.3485 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 1.1206 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 4.2185 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 3.3979 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 4.9521 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -0.6028 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -4.2188 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -3.6460 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 0.2598 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -1.6251 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 -0.5927 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 3.0973 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 2.3783 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5063 2.8318 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 1.2918 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 41 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 25163487 > 0.8 > 1 85 69 34 29 39 44 61 79 14 68 80 75 82 35 28 38 25 53 48 7 78 17 11 58 50 43 84 27 56 31 10 52 77 23 54 22 66 63 65 8 60 4 30 40 64 67 5 59 62 26 20 15 81 55 2 76 21 49 6 32 83 51 24 74 3 73 45 70 12 46 18 19 36 47 37 9 57 13 71 33 16 42 72 41 > 40 1 -0.18 10 0.14 11 0.2 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 1.45 20 0.09 21 -0.15 22 -0.15 23 0.54 24 0.43 25 -0.15 26 -0.14 27 -0.15 28 0.16 29 0.14 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.69 7 -0.55 8 -0.62 9 0.36 > 5.6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 9 10 11 12 rings 6 11 12 14 15 16 17 rings 6 13 18 19 20 21 22 rings 6 8 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017FF6DF00000001 > 96.3025 > 40.7 > 10165383 225 18202289108520099249 10411042 1 17834392706856392559 10483366 6 18268691974924143751 10871710 139 18194120943536935590 11014199 57 17691121965158605158 11621639 148 18337679719744105537 12035758 1 18042713679468216937 12107183 9 18191853549741854546 12128747 34 17315638396512664946 13402501 40 18410573963856651392 13911987 19 17917992754770752523 14251764 38 18049720724335857016 14468879 13 18335144133448992659 14739800 52 18041835104488190658 14790565 3 17041197940942382141 15575132 122 18338520841042669798 16067690 210 17967242113935973256 17492 54 18266435699606764695 17974551 9 16736653122002902578 19309040 13 16127278601012329627 19611394 137 17970639699782362715 21033648 144 18342747294751728494 21236236 1 18270960258025829230 21315764 268 18263078812764918502 21388113 180 18340487747075055948 21859007 373 18337953373390223910 21927370 108 17976550729548125275 22956985 138 16599022201147764371 23227448 37 18413387631412922687 23559900 14 17689993436694633231 24771293 8 18340780286752743065 25019877 29 17416984996045215871 2838139 119 18337666395837889294 3380486 145 18339941388901994337 376196 1 17756420466199231693 4046055 25 17339265032571432838 4371632 12 15911045509194661794 44249763 50 18201145672720956296 469060 322 18194692689937359291 474144 1 17460056156238946124 508706 21 18341038727065470856 5171179 24 17699835521467225616 5372103 7 17605812756635821757 57527585 21 18123725605550120349 6036956 94 18187930637623961957 6327066 14 18411131416130212069 7808743 9 18410848867696266922 9981440 41 18041006077147703235 > 569.97 14.12 5 1.23 26.34 0.51 0.49 10.36 1.74 -4.49 -2.27 -1.11 -0.36 1.86 > 1228.606 > 314.7 > 2 5 10 $$$$