16745787 -OEChem-04242417203D 47 50 0 0 0 0 0 0 0999 V2000 -3.6621 -5.5886 0.9573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 2.5917 -0.7249 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6222 -1.3394 0.5791 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 0.7068 0.6794 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 -0.7531 2.1376 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -0.4712 -0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 1.4367 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 1.1772 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 -0.0342 -0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 2.8702 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.3386 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 1.9679 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 2.4895 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -0.5990 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 4.1432 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 3.6116 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 0.1275 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.9478 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 4.5139 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -0.2651 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 1.1125 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 -1.6156 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 3.4001 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.9643 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -2.2982 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -1.3636 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 -0.5905 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7894 -2.2126 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -1.8212 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -3.5190 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 -3.1275 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 -3.9766 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 0.9979 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 4.8677 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 1.8174 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 3.9140 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 5.5035 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 0.4955 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -1.8874 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 4.4663 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -2.5072 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 -3.0889 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3205 0.0600 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7736 -1.8674 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -1.1920 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 -4.1694 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -3.4721 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 17 2 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 43 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 33 1 0 0 0 0 13 23 2 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 25 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 32 2 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 M END > 16745787 > 1 > 2 105 26 107 149 99 45 4 84 108 136 72 12 50 40 22 112 90 115 134 89 67 7 59 27 37 114 80 16 103 144 86 95 18 38 11 100 126 92 147 10 42 120 31 104 135 51 21 82 132 8 54 146 91 6 142 98 116 55 83 64 28 25 32 85 150 148 5 78 111 66 34 145 151 14 1 48 109 75 137 88 113 127 124 94 143 123 96 29 41 118 46 47 68 77 53 61 139 71 43 13 63 33 69 30 56 24 36 35 141 20 117 102 74 52 58 119 19 49 39 128 101 23 17 125 122 60 62 73 138 70 79 57 81 3 130 97 110 106 9 140 133 15 65 76 129 93 87 131 44 121 > 47 1 -0.18 10 0.05 11 0.12 12 -0.15 13 0.17 14 0.09 15 -0.15 16 -0.15 17 0.54 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 0.46 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 0.1 27 1.16 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.18 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.57 7 -0.55 8 -0.57 9 -0.58 > 7 > 8 1 6 acceptor 1 7 donor 1 9 donor 3 8 9 21 cation 5 2 8 13 21 23 rings 6 10 11 12 15 16 19 rings 6 14 18 20 22 24 25 rings 6 26 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00FF853B00000002 > 91.3084 > 40.597 > 10169797 241 18129110102869199124 10290309 65 17830456073287302629 10462674 296 17769359849321030142 10571361 74 18044647603793304074 10838868 158 17972325284844489114 11135609 12 18412265064406112793 11136131 41 17617367824436510416 11409948 41 17480852457650848295 11488393 25 18121792878408416353 11756154 5 18410572877730559149 11828042 200 17469620949944019462 11828532 37 17971763426652440083 11963148 33 17904760333993412426 11973864 47 18270388530536440096 12202916 173 18201429217776647173 12712778 12 18408043992096092375 14394314 77 18268149760798961961 14461889 52 18129932383327611306 14659021 117 18410570648352908745 14725015 67 18336545036392382723 14866123 147 18411710868545223377 15274700 256 18335136541070478610 15320467 1 17257093662851713095 15351339 4 18188201006010092275 15510800 12 18339916108840599167 17138139 8 17894628158423741746 17492 89 18193555808230975033 17627616 140 17969781878712298603 17909252 39 18123200262092536713 19611394 137 18342454829770930408 20501277 246 17846206774749298434 20567600 70 18410291440991881376 21458453 9 18201991158349865808 21792965 2 18191571155220019472 22440779 20 15692428306384426020 23428019 142 17313110769319264739 23559900 14 18341603803023344889 23572383 38 18272091543637038526 2747138 104 18272931601503438504 32027 91 18267302217959215673 3383291 50 18410578349898462401 4073 2 18342176605620206388 4280585 95 18408879629444346265 437795 163 18263085577887451644 437795 96 18343581854221252367 4394409 98 17971189236653178045 4435113 14 17845382050512529374 4461854 278 16320640219412263835 4616759 239 17916012478442014336 49967989 163 18334872610128434166 50080093 196 16684003497602788311 5372103 7 13181918922307613299 613672 6 18343299245425280175 6371380 46 18340202982945492525 6695519 79 16773499015813785790 9961470 85 17977658710956448995 > 621.63 17.54 7.07 1.21 21.22 0.95 0.02 14.8 -2.72 -11.19 -1.98 1.48 0.59 3.21 > 1348.541 > 345.1 > 2 5 10 $$$$