70211997 -OEChem-05062418053D 52 55 0 1 0 0 0 0 0999 V2000 8.4599 1.5528 0.6844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 2.5215 -1.4467 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 2.2047 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -1.4000 0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 1.0704 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7997 0.8117 0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 0.2473 -0.3685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -3.3709 -0.6277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -2.0487 -0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 0.2758 0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5077 -1.2481 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 0.7754 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 2.2732 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 2.7278 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -1.8506 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -1.2607 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -0.0247 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -2.3761 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -1.0334 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 -2.2871 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.0929 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -0.9838 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 0.5589 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -3.1929 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 1.3258 2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 1.7069 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -0.2816 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 2.0142 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 0.0256 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.1736 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 0.6524 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 -1.6398 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 -1.5691 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.4681 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 0.4006 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0822 0.5206 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1393 2.6756 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8029 2.6531 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9926 2.4165 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 3.8199 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -2.9420 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -1.6200 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -3.3412 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 1.0684 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 1.0258 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -4.0698 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 2.2251 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 1.4995 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 0.4904 3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -1.1740 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 2.9120 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -0.6368 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 20 1 0 0 0 0 8 24 2 0 0 0 0 9 22 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 44 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END > 70211997 > 1.2 > 3 90 5 87 68 65 18 60 20 77 78 48 44 9 56 36 17 26 64 52 11 71 66 75 73 1 85 72 42 49 13 38 21 92 14 22 40 41 81 46 37 82 2 59 47 86 55 39 7 89 29 51 23 69 76 15 88 61 43 50 54 27 57 91 80 63 32 19 74 31 12 16 28 83 79 34 67 24 35 70 84 30 10 6 58 62 33 45 25 8 53 4 > 36 1 -0.18 10 0.27 12 0.28 13 0.27 14 0.28 15 0.28 16 0.08 17 0.08 18 -0.15 2 -0.19 20 0.31 21 -0.15 22 0.41 23 0.1 24 0.47 25 0.28 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.18 36 0.36 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.9 7 -0.6 8 -0.62 9 -0.62 > 8.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 7 9 22 cation 3 8 9 24 cation 6 16 17 18 19 20 21 rings 6 23 26 27 28 29 30 rings 6 3 6 10 12 13 14 rings 6 8 9 19 20 22 24 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042F599D00000003 > 103.4713 > 61.073 > 10 15 18113341908062838249 10675989 125 18050290267707889611 10763959 59 18260838094325436446 10835480 77 18411416177273667205 11135609 187 18271526412262353953 11578821 258 18195807591156299344 12236239 1 18188770699420311794 12293681 160 17989207040723169635 12422481 6 17531243976169744309 12788726 201 16988002666356490609 13167372 99 18259982691205921660 13540713 4 18338818744090952815 13540713 5 17272584823750705867 13690498 29 17631157771245946127 13911987 19 17775282755957119439 13914758 101 18187081754711902536 14117953 113 18410298008408587516 14251764 30 10519985958837615979 14294032 229 18271799176876609286 14767858 380 17918269840333195017 14931854 50 17775575234529285632 15183329 4 17967803977046006929 15604295 49 18193553596598300044 17980427 23 17822013146171149039 18608769 82 18338239375558506707 19302320 297 18187372038266416269 20554085 129 17917980686419313210 20567600 254 18202844370698428978 20715895 44 18408886213449349916 21033648 29 18269821164628436440 21298829 104 18412546509286553040 21403212 168 18412539900191532826 21859007 373 17896033248321513222 22122407 14 17314524805918841012 23559900 14 18200309910070343723 23569914 152 16980978848159230727 23569943 247 15069713393444352712 249057 25 17096093609773248367 2838139 119 18335697294871272372 5104073 3 18040438746633952283 57527295 17 17988348305552798307 636775 8 8718557146826001680 6371009 1 18343587360807234368 > 574.45 20.56 3.4 1.28 8.12 1.22 -0.34 -18.5 0.15 -1.16 1.09 -0.59 -0.6 0.85 > 1231.911 > 319.2 > 2 5 10 $$$$