26722795 -OEChem-05102418173D 46 48 0 0 0 0 0 0 0999 V2000 4.1512 -1.1504 1.2792 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 3.3961 -1.2406 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 0.9223 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -0.8368 2.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -2.1286 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 -2.2067 -1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -1.2185 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -1.6462 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -1.6341 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -1.2365 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -0.9580 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -2.4533 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.2387 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -2.4412 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -1.5104 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -2.8506 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 2.2515 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.3805 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 2.5560 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -1.6424 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 0.7511 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -1.1298 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 0.0668 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 3.1164 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 2.2792 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 3.3996 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 2.5627 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 3.1228 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.6008 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -2.7784 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -0.6562 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -2.7888 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -3.4774 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 2.9515 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 2.3795 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 0.7360 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 0.2017 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 1.1078 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 -2.5795 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 1.6775 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5808 -1.6633 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 0.4644 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 3.3340 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 1.8390 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 3.8344 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 2.3458 -2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 20 2 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 21 2 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > 26722795 > 1 > 1 86 99 8 167 49 116 74 58 139 82 157 172 92 129 75 123 93 182 47 110 147 103 78 134 154 163 162 2 117 57 155 102 128 179 68 60 10 69 45 41 124 141 4 7 73 108 125 12 169 104 21 56 160 143 34 140 174 130 35 39 127 83 171 53 111 63 106 176 9 6 52 28 175 113 177 112 138 181 89 145 105 153 90 150 91 42 51 142 18 70 23 131 3 40 158 109 76 146 38 27 14 159 5 148 85 149 84 170 26 132 59 94 81 13 24 115 151 37 22 97 161 164 166 11 30 66 173 65 54 133 16 77 44 79 19 17 32 48 168 107 100 122 50 156 98 180 95 120 62 43 72 15 165 137 31 80 118 114 152 87 101 71 55 136 88 67 29 178 61 96 126 64 144 135 121 46 25 33 119 36 20 > 41 1 1.2 10 -0.15 11 0.09 12 -0.15 13 0.08 14 -0.15 15 0.54 16 -0.15 17 0.42 18 0.11 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.15 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.57 7 -0.55 8 -0.01 9 0.12 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 11 13 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 8 9 10 12 14 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0197C1EB00000001 > 81.0777 > 40.615 > 10006869 2 17689149012154540643 10369192 42 17417797458265917514 11595378 159 18117269251517232706 11963148 33 17615129219438111683 12156800 1 15262885354546501648 12166972 35 17313108514551130110 12403259 226 17624424073240823918 12422481 6 18410288090885917585 133893 2 17970618804301723887 14840074 17 18337110167719419012 14955137 171 18341902904202160954 15001296 14 18265900348712598220 15297060 5 17773326827681690082 15420108 30 18055628671168935918 15463212 79 17253996862450409789 15840311 113 16842495436752302905 15961568 22 18411423891129817972 16120349 306 18052536861604617368 17980427 23 18130777997225388231 1813 80 18334298626076468271 18336668 15 18408319990625776225 19315092 285 16227150528230086618 19591789 44 16828691523068416567 1979834 28 18202848733710163434 21033648 29 17773863213067376083 21360443 120 17899142882470803628 21421861 104 18337972141759562289 23419403 2 17968919964310606589 23557571 272 18194970642855887334 25019877 29 17275094042482323502 3187 122 18191860137282286568 3524813 1 17915173508004341834 445580 8 18342739658605285804 463206 1 18266743673777479753 469060 322 17751654155785027304 474144 1 18337961202319292116 5265222 85 17688048808447330276 57091435 65 18339080522214943896 6287921 2 18130236942967489566 7064713 232 18059858324791887689 9925002 15 17555990808940959326 > 544.34 10.06 4.66 1.64 6.22 3.48 -0.04 -4.98 -4.74 -3.58 1.83 -1.31 -0.15 -1.34 > 1165.501 > 304.7 > 2 5 10 $$$$