70932679 -OEChem-05032422373D 57 61 0 0 0 0 0 0 0999 V2000 4.8929 -0.6569 0.9028 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -4.4401 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 1.1376 -2.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -2.6389 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -0.3803 -1.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -1.0182 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -0.3895 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -2.4269 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -0.1314 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -1.3066 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 -3.2988 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 1.2380 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 1.3109 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -3.3063 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 2.3463 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 2.7189 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -2.6078 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 3.6563 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 3.8470 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -1.8272 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -2.7255 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -1.1313 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -2.0789 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 -1.2859 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 1.0655 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 0.7286 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 1.5644 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 1.9536 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 2.9441 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 3.3219 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 3.8174 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 -1.1358 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.2024 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 0.5730 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 -2.9056 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 -2.3550 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -0.5894 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -0.0703 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.8495 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 -1.4349 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -3.4766 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -4.2733 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5930 0.6518 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.9283 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 2.2916 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 2.8264 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 2.8187 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 4.4931 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 4.8505 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -1.7417 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -3.3334 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -2.2189 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -0.6641 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 1.5911 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 3.3533 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 3.9990 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 4.8823 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 5 53 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 70932679 > 0.8 > 1 117 125 140 33 155 47 156 161 43 129 152 158 10 99 22 41 122 141 55 148 170 143 109 58 12 60 153 57 146 108 150 92 130 85 105 142 32 102 116 4 79 136 104 50 168 132 14 147 29 151 74 31 80 127 124 113 52 139 160 123 27 118 128 166 69 45 165 76 36 72 66 39 86 144 145 163 23 169 20 63 171 30 3 164 59 120 159 18 56 157 162 121 67 87 101 37 131 24 97 135 61 78 62 42 82 133 138 115 53 90 40 119 114 137 106 88 21 15 38 93 167 25 154 48 111 11 126 107 95 96 6 44 17 77 75 9 149 89 100 83 19 94 112 28 54 13 73 26 134 35 70 49 64 46 91 98 84 68 110 7 71 5 103 51 65 81 16 8 34 2 > 39 1 -0.2 10 0.3 11 0.3 12 -0.28 13 0.14 14 0.54 15 -0.15 16 0.14 17 0.09 18 -0.15 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.1 25 0.1 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.66 45 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 9 0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 6 12 13 15 16 18 19 rings 6 17 20 21 22 23 24 rings 6 25 27 28 29 30 31 rings 6 4 6 7 8 10 11 rings 7 1 5 22 24 25 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043A58C700000001 > 96.2176 > 40.613 > 100830 2 18408046221010636381 10439779 11 18266446793043644472 10937287 8 18410573993989909747 11059845 2 18265029475795351096 11070050 100 16443350814691766306 11331351 85 17689704265095005858 11374522 165 18129364043153882856 11399510 152 17677635111030146771 11720765 8 17700143101793407390 11828422 8 17488437790184128922 1200032 147 17024054664762680220 12107183 9 18262500534522130850 12422481 6 17313378981441921405 12633257 1 15430304893431524466 13617811 41 18048581905905684135 13965767 371 18041553650902283846 14251764 38 18337668723646814480 14251764 75 18411704279300792681 14429114 114 18267858552861862809 14739800 52 18193541479919772506 14790565 3 18339924823244833793 14932702 115 18131625690847179169 15968369 153 18195816386963425819 16708801 149 18340197587474779025 16728433 281 18048896366264312812 16988056 13 17909550558395657462 18393751 57 18334303042342436587 20691028 202 18199186201277362961 20715895 44 18339636720548055585 20764821 26 18265032700683332517 21223535 225 18343295977382552860 23559900 14 18200314308090760414 245318 6 18113911454516470277 2838139 119 18341887515287080878 3552219 110 17845102934523176723 376196 1 18413674612385310582 4144715 1 18263928898969154626 437795 96 17825375285737697909 44280116 191 16836033520125993825 508180 173 18049742723385343118 508706 21 18195813092026833444 5223283 242 17342125631287912503 550186 72 18122057878465501059 5951187 136 18129949957463459293 6036956 94 17974849781154995509 653340 110 18337670948424134309 9849439 229 18410289199367119011 > 620.11 15.61 6.01 1.67 11.56 0.84 0.46 17.74 -1.35 2.38 -0.97 -1.88 0.6 -0.78 > 1337.852 > 338.7 > 2 5 10 $$$$