64544107 -OEChem-05062404143D 41 43 0 1 0 0 0 0 0999 V2000 -0.8727 -2.4361 1.1884 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 1.9439 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 0.0735 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 0.7742 -0.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -0.5845 -0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 -0.6535 -1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4262 -1.1636 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 0.9117 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -0.8134 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 2.3800 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.8417 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -1.1757 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -2.1835 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.7179 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -0.1930 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 0.4000 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.7621 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 2.0244 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 1.4674 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -1.4397 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 2.5540 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 -1.2491 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 1.1561 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 0.3447 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 0.5270 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.2147 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -0.5080 -3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -1.8600 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 2.9682 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 2.7865 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -2.7748 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 1.1264 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -2.7550 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 3.0783 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 1.4788 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 1.5754 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1706 1.9853 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -2.1607 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 3.6119 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 2.1913 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 2.0057 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 64544107 > 0.8 > 1 2 20 14 11 18 9 26 25 13 24 28 32 6 19 23 21 12 16 22 10 27 5 15 4 8 7 17 31 3 30 29 > 23 1 -0.08 11 0.05 12 0.33 13 -0.11 14 0.08 15 0.08 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.36 20 -0.15 23 0.36 3 -0.36 31 0.15 32 0.15 33 0.15 38 0.15 4 -0.9 5 -0.57 6 0.45 7 0.05 8 0.27 > 5.8 > 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 7 12 13 rings 6 11 14 15 16 17 20 rings 6 2 3 14 15 18 19 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03D8DD6B00000001 > 41.2807 > 45.712 > 105312 117 16774079545031010965 10906281 52 18260839224202560540 11046707 91 7997969076952350887 11089746 13 18201145663988460464 11159736 12 8718823185088622905 11405975 8 18040990761405361522 12107183 9 18192707843583666714 12390115 104 18188504565148955959 12633257 1 17968643978476179290 12788726 201 17845662442941821137 13675066 3 16009020666436384406 14187579 7 17773872167911145009 14251764 38 17985818465871784768 14848178 96 18188761889936271516 15081414 286 18040997332863372228 15163728 17 17631744768340740869 15188451 53 12324242801868857841 15196674 1 18041554866852515614 15475509 8 18053394193296653926 17357779 13 13758353371302731411 18186145 218 18113891641711332374 20645477 56 17458336455259153590 21033648 29 16733251370744766871 21315759 148 14201393863943689016 21421861 104 17750222639639253650 21756936 100 18342177774030678539 22182937 141 18187650257884204531 23402655 69 18337949091023129334 23559900 14 18261663832138369066 268830 7 18334285444658287131 312425 83 17632024138383011468 335352 9 18114453523183137662 3472631 163 18130508548589765765 3680242 22 17968365776596760688 38570 142 18267889218848883981 4214541 1 17896031204001748622 4259306 186 11887955462253106866 46194498 28 14475516449628609449 474 4 18335698304594905019 5104073 3 17968371347032213282 543358 83 18408038499080814282 602551 16 14201409273790403801 633830 44 18411135792865774223 76465 3 8934995958564966987 > 414.32 12.86 2.83 1.53 0.26 0.64 -0.59 11.02 1.55 -1.76 1.09 -2.4 0.05 -2.89 > 867.679 > 237.7 > 2 5 10 $$$$