49795813 -OEChem-04262410043D 48 50 0 0 0 0 0 0 0999 V2000 -6.8571 1.3643 2.1659 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 -1.3456 -1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -2.3963 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 1.2439 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 2.2850 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 2.4561 -0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 0.1264 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 2.2825 -0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 0.4790 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 1.0523 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 1.3849 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 0.4454 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -0.6999 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -0.2308 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 1.1177 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 1.3201 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -1.2403 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -1.4854 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 0.6864 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 0.5772 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1404 -0.6018 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 0.3491 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -1.8228 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -0.9055 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -2.6836 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -2.9739 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -3.2928 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 2.5081 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 -0.5354 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 2.0360 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 3.3349 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -0.6034 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 -2.1529 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 1.6576 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -1.0332 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -2.7980 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 -1.1738 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 -3.3711 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 -2.8292 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -2.8359 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -2.2864 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -3.9991 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -2.7470 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -3.9863 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -3.8677 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 2.4043 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 3.0711 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 3.0902 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 49795813 > 1 > 1 51 30 37 50 12 31 14 47 40 38 35 36 3 6 8 43 5 32 13 28 29 42 27 2 24 33 39 21 46 19 17 41 49 11 16 4 44 45 9 25 7 34 26 18 15 20 22 48 23 10 52 > 36 1 -0.18 10 0.23 11 -0.24 12 -0.15 13 0.08 14 0.12 15 -0.15 16 0.71 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.18 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.05 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 10 11 12 rings 6 14 18 19 22 23 24 rings 6 9 13 15 17 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7D2E500000001 > 98.7543 > 50.749 > 10299344 5 18413673517083539408 10674148 151 17775292668984036758 10939801 23 18412550932949867769 11135926 11 18335691750627941830 11524674 6 16988842787085963487 12236239 1 18413673517136416849 12422481 6 18196940972689137467 12553582 1 18337371808141335982 12596602 18 17775003500634332993 12633257 1 17917708011408253929 12788726 201 17346324747745780017 1361 2 18114464565412349204 13685833 64 17822017505937623833 14251764 18 18272091608873768481 14394314 77 18411140251273987849 14617045 38 18411139138539471170 14765038 42 18341620333924134026 14840074 17 18409446994423421727 15001296 14 18335416928502643062 15461852 350 17060335233097143421 15537594 2 18408603681842236094 15685185 35 17390243851567203164 15927050 60 17762341710177991940 16110190 28 18411700980565286495 17492 89 18045213835417782538 1813 80 17749681701060960349 19319366 153 18114175350604001434 19377110 9 18335129891627842880 20554085 129 16629966517587215145 21197605 99 18334019423322548290 21267235 1 18261959536314714250 21315763 178 18410013242975016773 21521721 280 18336833091127018376 21623969 137 17968104109429093875 23516275 137 18056507013477955826 23522609 53 18268735907238174960 23559900 14 18115302414135699233 24771293 8 18268701900678798032 351380 3 18334289859831816067 4325135 7 18335419089135021628 46194498 28 16225769644372239012 463206 1 18336263543491634002 5104073 3 18200588206596604321 5265222 85 17631733918773342134 5758199 1 18338237176171234568 6691757 9 17560807641767323731 7064713 232 17988637476578192515 7226269 152 17132121230171243569 > 539.68 17.43 3.27 1.31 1.79 1.66 -0.19 -3.43 -5.97 1.37 0.9 -1.36 0.28 -3.35 > 1153.62 > 301.7 > 2 5 10 $$$$