17578558 -OEChem-05052419233D 52 55 0 1 0 0 0 0 0999 V2000 -3.6521 2.1148 -1.4917 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -1.7922 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 3.2861 -0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 0.0409 1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 0.4348 -0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 1.3966 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 1.6635 0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 1.1250 -0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1251 1.1420 -1.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0820 1.8723 -2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 -0.0064 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -0.9369 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -1.2122 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 2.0713 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 0.0065 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -2.4270 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 2.0618 1.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8981 -1.2111 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -2.4160 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 2.4412 2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 1.1258 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 0.9862 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 0.0793 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -0.9878 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -2.2261 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 -0.7362 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -3.2125 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.7226 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -2.9609 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.7649 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 0.4449 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 1.2322 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 2.8226 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 0.9317 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -3.3547 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 0.3865 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 2.9828 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9182 -1.2280 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 -3.3482 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 3.1300 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 2.9248 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 1.5596 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 2.5651 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 1.7583 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 0.4081 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -0.3898 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 0.6822 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -2.4329 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.2224 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -4.1762 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.5264 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -3.7283 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 17578558 > 1.2 > 1 32 103 185 66 23 80 4 111 144 17 35 174 3 62 126 85 87 152 53 141 88 49 135 77 29 91 2 24 20 181 172 188 139 138 170 75 47 96 102 156 169 118 114 34 12 117 10 162 187 157 94 7 78 93 31 81 27 71 90 65 180 46 164 74 160 19 68 134 166 100 33 61 127 171 176 168 101 73 182 30 44 41 143 76 107 79 86 119 58 153 124 131 123 129 84 184 155 98 40 18 150 151 70 52 11 16 99 121 167 105 67 154 130 108 45 122 9 173 69 38 149 106 95 92 165 163 132 148 42 104 36 14 140 51 48 137 22 158 161 37 82 186 25 142 15 113 6 183 146 8 59 97 145 72 179 112 13 55 83 64 178 109 136 26 115 159 56 110 125 28 120 116 175 5 54 21 133 50 128 177 43 147 89 57 60 63 39 > 39 1 -0.46 10 0.23 11 -0.14 12 0.54 13 0.09 14 0.57 15 -0.15 16 -0.15 17 0.36 18 -0.15 19 -0.15 2 -0.57 21 0.57 22 0.3 23 0.14 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.15 35 0.15 36 0.37 38 0.15 39 0.15 4 -0.57 43 0.37 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.73 8 0.67 9 0.36 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 5 8 9 10 rings 5 5 8 11 12 13 rings 6 11 13 15 16 18 19 rings 6 24 25 26 27 28 29 rings > 29 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 010C3A3E00000001 > 78.8391 > 46.025 > 10290309 65 18339927000488285486 10369192 42 18195804300936530756 10764073 3 17842293462584944093 11112241 14 17130119096342361624 11595378 159 17603576417981434798 11828532 37 17097503243831069091 12128747 34 17987807298176063505 12596602 18 16056315145513830514 12633257 1 17704068486657434718 13402501 40 18411421726118615338 13583140 156 17632292432505990881 13617811 41 17458063781498360599 13726171 33 18335426716818104272 14251751 18 18115301156037069658 14251757 17 18338230445239478968 14617045 38 18341620334441202574 14765038 42 17274532261271286784 14840074 17 16487256568973480200 15537594 2 17775281677725142868 1813 80 17748829656785134925 19301679 30 18117571828401238227 20764821 26 18128230394708929582 21033650 10 17096657487318168852 21623969 137 18272649061068460952 21792934 111 18339377348871457611 22182313 1 18335971013664632181 23557571 272 18113333098589321072 23559900 14 18190178988699240094 3459 110 18201433718370110199 345986 75 17489307421665228738 3737641 26 18343587313467050482 4394409 98 16022236504381904518 46194498 28 18188211004630439052 508706 21 18261381227241705671 5104073 3 18337671897828262602 57527585 103 17191810189615994414 6823239 73 18407757036398110168 > 568.1 12.5 3.71 1.8 1.58 0.68 0 6.39 3.04 -0.51 -0.14 0.16 -1.08 3.32 > 1216.397 > 316.3 > 2 5 10 $$$$