70507882 -OEChem-03292406023D 54 57 0 1 0 0 0 0 0999 V2000 0.1967 2.4922 -1.1418 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.8753 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -0.0179 0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 0.3674 2.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 1.5028 -0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 0.3246 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -0.3188 0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 1.2757 0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5541 2.2360 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 0.7284 -0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6656 0.1191 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4032 -0.7464 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 3.1585 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 2.5982 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 0.3465 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.4229 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 -0.2611 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -0.4096 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 -0.5765 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0164 -0.7788 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -1.7997 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 0.3550 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 0.1939 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -2.0949 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6415 -2.0915 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5356 0.0633 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1330 -0.1497 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3713 -2.4385 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6794 -1.1600 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3307 -1.4659 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 1.6888 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 0.1352 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 0.2057 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 3.0772 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 2.9226 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 4.2106 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 1.9928 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 2.4285 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.6532 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -1.2062 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.1796 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 0.4065 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 0.4177 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -1.2639 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 -2.5324 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 1.3122 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 1.2231 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -2.8611 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 -3.0437 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3436 0.7887 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8797 0.6077 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5252 -3.4631 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5994 -1.3870 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2316 -1.7334 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 70507882 > 1.2 > 1 148 24 4 31 114 38 168 80 109 47 32 27 46 110 8 160 156 69 41 141 88 104 34 71 2 149 147 83 130 53 26 162 29 139 68 42 144 125 151 14 60 128 78 158 108 58 145 49 123 43 51 89 16 112 12 77 121 40 65 39 161 154 72 166 101 81 73 131 87 94 111 22 21 135 3 150 35 33 97 30 118 86 157 122 100 5 132 136 107 61 133 143 82 79 20 146 75 84 142 67 164 152 28 11 103 93 45 62 52 138 48 91 99 140 23 116 66 59 85 124 9 106 102 64 13 37 25 155 153 120 92 159 165 36 167 96 98 44 119 95 18 76 15 6 126 127 54 113 63 163 70 57 50 115 55 19 137 90 105 56 10 134 117 17 129 7 74 > 39 1 -0.45 10 0.36 11 0.28 12 0.58 15 0.66 16 0.57 17 0.2 18 0.42 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 4 -0.57 40 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.59 7 -0.65 8 0.44 9 0.23 > 8.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 9 13 14 hydrophobe 4 6 8 11 12 rings 6 19 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 7 1 6 8 9 10 11 12 rings > 30 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 0433DD6A00000001 > 79.7154 > 49.405 > 10 15 15123505934612584290 10050765 1 18123188996023956530 10076449 9 17894629258157077453 10904742 90 9655580708006722249 11135609 99 17702660111848354799 11315181 36 15430047547396245272 11408170 108 18202290173867894719 11497681 19 18343864407176601942 11672396 167 17750788854159093626 12013929 27 17974839882015326431 12664476 115 18334856135319441824 13383668 1 18341044134050411398 13811026 1 18335421296109745867 14068700 675 18409732876464384925 14117953 113 18335420171298098735 14150022 121 17560527205471612441 1454969 45 18334858311902438426 15131766 46 15838709781823049664 15183329 4 14851596683626058835 15198563 99 17313374605181932109 15301273 46 18272367564084209298 15461852 350 18334859398328522581 15849732 13 18411417332055679430 16728433 281 14780645138409957639 16993089 31 17845946113216116606 18603816 31 17846209004096495991 19301679 30 16629696024942191294 20105231 36 17845943940727633534 21150785 3 14923944548543945358 21267235 1 18410013230538429716 21424621 283 9079125457387561119 21583282 1 17679031636351679884 22224240 67 17989485238217826586 23389318 12 18187653535381815580 23559900 14 16661216977909544941 23569917 315 18271814552986967439 249057 3 15719397256159666767 255183 451 18335140908214208540 3633792 109 16298387967944707820 3711267 37 11242244109712724943 4339292 15 18334288744016259226 504579 68 16950287304030715518 5969126 39 18259980466676925173 6081469 158 18412542124493663293 9689198 14 7997976786492506963 9896288 288 17773603719791587641 9953998 17 12535349017891770287 > 587.8 27.81 2.68 1.18 14 1.18 0.11 -20.69 -3.58 -2.1 -0.89 -0.45 0.25 0.34 > 1245.312 > 330.5 > 2 5 10 $$$$