67694121 -OEChem-04162400093D 49 52 0 1 0 0 0 0 0999 V2000 -6.7429 2.6273 -0.7225 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 4.0116 0.1928 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 3.4366 1.6385 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 2.6320 1.8009 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -1.3360 -2.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -2.9411 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 -1.9020 1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3622 0.0790 -0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 4.1265 -0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -2.6130 -0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 1.8211 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 0.5501 -0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8625 -0.2824 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -3.9078 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -2.1749 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -0.9844 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.4315 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -1.7086 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -3.8569 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -0.3166 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 0.8956 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 0.6320 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -2.2650 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 -0.3599 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -2.2966 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 1.8060 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 0.8493 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -2.9211 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -1.0160 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 1.9131 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 2.9876 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 2.9458 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 0.0433 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -1.0340 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 0.3421 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -4.6472 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -4.2037 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 -3.0478 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -1.6405 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -4.8517 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -3.5659 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 1.8553 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 0.5546 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -2.7636 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.6368 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.9390 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -3.9278 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -0.5249 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 2.8169 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 18 2 0 0 0 0 8 21 2 0 0 0 0 9 31 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 29 2 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 67694121 > 1.2 > 1 52 145 16 54 94 24 48 92 85 142 19 115 9 32 107 55 112 35 58 139 82 138 143 175 63 38 129 160 33 108 28 158 122 69 136 20 173 22 44 168 43 83 14 164 101 78 45 40 95 88 42 25 46 161 8 130 152 174 98 144 159 89 5 26 90 134 153 106 15 72 124 119 111 128 77 34 114 141 133 75 157 147 105 84 140 37 109 62 99 169 12 166 21 74 148 66 61 29 68 87 49 39 56 102 70 118 126 149 97 96 11 53 60 71 59 163 117 150 91 121 50 137 7 116 154 3 100 156 57 64 155 76 10 65 23 103 132 31 86 172 67 36 18 120 170 146 162 151 110 73 135 17 113 171 125 127 2 13 79 51 167 80 131 6 81 104 165 41 30 4 27 93 123 47 > 40 1 -0.28 10 -0.66 11 -0.73 12 0.36 13 0.14 14 0.3 15 0.58 16 -0.14 17 0.09 18 0.54 19 0.28 2 -0.34 20 0.08 21 0.65 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.77 32 1.16 4 -0.34 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.57 9 -0.57 > 8.2 > 8 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 11 12 21 31 rings 6 16 23 24 25 28 29 rings 6 17 20 22 26 27 30 rings 6 5 10 15 17 18 20 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0408EE2900000001 > 74.8861 > 40.631 > 10498660 4 18270414896074560274 10675989 125 18339361842778495705 11331351 85 17037248498963774819 11720765 8 18056489344425352062 11828042 207 17614530693896233045 12047536 79 12107790701205939439 12422481 6 16515677806664718815 12633257 1 15213300884537389538 133061 13 17768801310488587896 14187579 7 18268994190145334825 14251764 30 9295021179539835920 14739800 52 18041271059719184891 15082195 135 18269835312029091739 15721738 15 18200317598003137999 16708801 149 18040438776508871437 16988056 13 18195813955811801350 19053607 189 18187088368439942405 20715895 44 18335979757864813819 21049683 118 17168429251651918171 21133410 221 16480204542544286312 21388113 180 18411419526963361025 21968339 14 17846498136820020560 23559900 14 18270971124225360834 2838139 119 18262233310304572539 34797466 226 18202567246729577479 376196 1 18408610261769940466 3862424 121 15912467135438930421 44249763 50 18057597866260693331 44317340 157 18268717113293873331 508180 173 17903936464882689410 5223283 242 17123129213720975815 54131252 526 13534267704789374968 550186 72 18191029096346143675 550186 83 16226342420989385068 56633871 153 10665229276425267265 5951187 136 18341895134643142006 6036956 94 17469322999146376309 6677587 24 17702931565964685916 9849439 229 18261391199528551859 > 601.26 16.66 5.6 1.79 20.08 1.29 0.43 18.33 3.15 -2.67 -0.84 -2.26 0.14 3.33 > 1298.082 > 335.5 > 2 5 10 $$$$