67332238 -OEChem-04192416093D 41 42 0 0 0 0 0 0 0999 V2000 -1.0563 1.1824 0.1764 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 2.2681 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 0.2815 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 -2.3605 2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 -0.4759 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 2.6872 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 -2.9832 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -2.5999 0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -1.8758 -3.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 4.1271 -1.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.4726 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 -0.4684 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 0.2491 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 1.8570 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 0.4341 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -1.4229 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 0.4730 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 1.1211 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 1.5209 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 -1.4275 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -0.7801 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.6262 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 0.4682 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 -0.4820 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -1.8021 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 -0.3959 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -1.6100 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 -1.2446 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 3.1057 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 0.2465 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -2.1637 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 1.2195 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 0.1527 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -0.9422 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 1.5636 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 1.2105 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 -0.2332 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -2.9294 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 0.2472 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -2.9365 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -2.2883 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 4 20 1 0 0 0 0 4 38 1 0 0 0 0 5 24 1 0 0 0 0 5 39 1 0 0 0 0 6 19 2 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 27 1 0 0 0 0 8 41 1 0 0 0 0 9 28 3 0 0 0 0 10 29 3 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 26 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 M END > 67332238 > 1.2 > 1 76 88 92 148 64 47 172 174 96 81 119 23 156 133 140 86 116 103 78 27 91 170 150 161 5 9 141 43 85 31 147 73 63 99 126 110 46 146 80 13 59 123 40 44 35 107 151 173 4 36 67 136 60 137 12 77 165 160 169 102 56 28 117 72 154 6 55 74 15 34 83 14 42 48 124 139 79 138 25 26 168 37 53 122 39 109 105 57 22 120 21 24 118 113 108 2 127 38 131 50 68 158 61 71 33 45 29 152 144 135 75 3 149 66 171 134 98 32 20 155 93 69 125 106 94 84 18 51 16 100 8 143 95 129 132 114 58 130 52 97 157 101 115 19 166 145 17 162 111 10 112 54 89 41 163 104 7 142 153 62 90 11 82 164 121 70 65 128 30 167 159 87 49 > 41 1 1.33 10 -0.56 11 0.03 12 0.04 13 -0.17 14 0.05 15 0.09 16 -0.15 17 -0.15 18 -0.14 19 0.47 2 -0.65 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.08 28 0.49 29 0.49 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 40 0.45 41 0.45 5 -0.53 6 -0.57 7 -0.53 8 -0.53 9 -0.56 > 5 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 11 16 17 20 23 24 rings 6 15 21 22 25 26 27 rings > 29 > 0 > 0 > 2 > 0 > 0 > 1 > 120 > 0403688E00000001 > 75.5947 > 55.85 > 10369192 42 16810960703494978756 10622 236 17342626149359485854 10670039 82 12901539114516806878 11135609 12 18335136493097915720 11135926 11 18119239813105039756 11809386 21 17972025943605517674 12422481 6 17988931028575308069 12596602 18 16200140058694497602 12616971 3 18201150044512139636 12623949 98 17391091583057292659 12633257 1 16773797034302549928 13103583 49 16988558043828874804 13402501 40 18259988175763549826 13673619 4 17240767306811258261 13782708 43 17168423861029734499 14251764 30 17894351089883100467 14420673 8 18187369818152913475 14556957 393 13045933612816744023 14767858 380 12540698136885107449 14840074 17 18060137630710081950 14848178 96 8646766721033132950 15361156 5 18409162216833255564 15484559 13 13568137125321386658 15537594 2 18202283636916328350 16110190 28 18060696204339592398 1813 80 18410581682092100916 20567600 254 10664100047750146752 20775530 9 18341320103674548192 21033650 10 16153702064615046812 21403212 168 18059859429352745891 21623969 137 18411139147504101786 21682296 61 18408605872808378547 23559900 14 18261107517360709409 2838139 119 11095618748915479523 312425 54 17131819994013353162 46194498 28 16805886307488166116 463206 1 18200864175937229806 5104073 3 17345744334434324434 6009941 240 18041555824356007317 613672 6 18189311568625130424 8863177 126 18114186388147271291 999808 66 18408608032971388514 > 549.61 15.95 3.29 2.07 8.16 1.83 -1.45 -10.83 7.43 3.12 -0.84 -3.73 -1.45 0.72 > 1177.122 > 301.7 > 2 5 10 $$$$