46902357 -OEChem-03282411503D 60 64 0 1 0 0 0 0 0999 V2000 6.2906 -2.9066 -2.4329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 -2.1385 2.8036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 3.4312 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 3.3976 -1.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 0.6538 -1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 1.6749 0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 0.8700 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.1766 -1.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 0.1934 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 0.8608 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1735 1.2986 -1.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9656 0.2559 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 2.7203 -0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3894 -0.1482 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 2.6731 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 1.3134 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -0.1821 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 0.8336 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 3.7443 -0.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1653 -1.2849 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -1.8935 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 5.1510 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 0.7689 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 0.5659 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 -1.8288 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -3.0226 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 -2.9585 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 -3.5447 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 -0.6862 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -0.9486 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -1.2913 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -2.1587 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -1.8159 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 -2.4210 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 1.5552 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 1.3155 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6279 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -0.1304 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 3.0331 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 2.1625 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 0.5131 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 0.4278 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 1.6807 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 3.7312 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -1.3862 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 5.2291 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 5.8609 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 5.4698 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 0.3999 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 0.0242 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 1.7266 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 -1.3825 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 3.4925 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 -3.4792 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -3.3819 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 -4.4214 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 0.5754 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -0.4763 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -1.1363 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5405 -3.0975 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 53 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 9 57 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 60 1 0 0 0 0 M END > 46902357 > 0.8 > 1 41 42 6 49 15 20 9 35 58 23 11 39 59 26 50 5 51 13 55 34 44 28 17 25 16 18 27 45 24 29 46 14 36 40 10 47 54 31 37 22 33 52 4 3 57 38 8 32 48 53 21 7 56 2 43 19 30 12 > 41 1 -0.18 10 0.48 11 0.3 13 0.06 14 -0.33 15 0.57 16 0.3 17 -0.18 18 0.18 19 0.28 2 -0.18 21 -0.15 23 0.3 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 0.18 34 -0.15 4 -0.68 45 0.27 5 -0.57 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.66 8 0.03 9 -0.55 > 6 > 12 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 5 8 14 17 20 21 rings 6 20 21 25 26 27 28 rings 6 29 30 31 32 33 34 rings 6 6 10 11 12 13 15 rings 6 6 10 14 16 17 18 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 02CBAC5500000001 > 101.1835 > 61.103 > 10319926 262 17489038058337887124 10369192 42 10447642552348970857 10622 236 18410296934381659865 11059845 2 17773056193471642433 11062273 23 18049164362926415592 11475781 23 11891338660429066254 11497681 19 18412833478290859028 11607047 403 17983287416322724232 117089 54 18341626926726437815 11763715 3 18189353298675604852 11963148 33 17549256386690155591 11991303 11 17317602072170722452 1200032 147 11167946874685841942 12107183 9 18341063943457022857 12166972 35 17968097555277423023 12342043 65 17631462159820264318 12422481 6 17632860789517218326 12623949 98 18202285823176059676 12633046 712 17532678895216616913 13009979 54 18201167606480932465 131258 43 18267324152236442700 13540713 5 18266763387957728989 13782708 43 18200028435700171138 14068700 675 18407759226857999576 16114785 44 17696751060971752137 16758388 162 18128270055486246827 16992828 155 14722636832804582219 17686467 74 18410283711026552096 1813 80 18409453591588465300 18608769 82 18201163131826727710 19303781 99 18337943610492599847 19319366 153 17550109603260035069 19841028 212 18335139851430415251 20028762 73 18411419509968725218 20775438 99 17684078463421756563 21033648 29 14332871291667205699 21133410 171 15619142871560022063 21315759 148 17774717546919718938 21585480 29 17273395370026623814 23522609 53 18119564039416217748 23569914 152 12470011535674653658 2748736 6 10303809869763090186 2838139 119 10737279160522242222 32027 91 18190176974623692131 3504750 166 17609762108097679818 3862424 121 16589448577617157675 397830 11 18060410297441740882 406291 66 18334851731849602010 42767 28 13262397756631381510 4516262 110 10015592675261246579 474113 269 18059570335289318791 50009960 94 17913191338175787631 50742298 180 18411417358227494394 5104073 3 17847065501409102297 5219985 13 10159701300041264416 5874358 3 17169249496090435450 6700243 42 17840336362200130132 6712543 237 16702304563909923863 70251023 43 18188207719091227177 7970288 3 18409448085276997646 9849439 229 9151174212229755108 > 665.91 19.31 5.28 2.03 11.59 4.56 0.46 -30.95 4.34 -2.04 -1.6 2.78 -0.69 -1.68 > 1440.719 > 364.7 > 2 5 10 $$$$