115210 -OEChem-04232414133D 43 45 0 0 0 0 0 0 0999 V2000 -1.8938 -1.8245 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -0.2935 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.2147 -1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 2.6806 0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 2.1902 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 0.8754 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 0.5332 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 1.6795 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.2198 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 0.1698 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.6496 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 1.7037 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 0.8862 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 2.8739 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -0.6407 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.2704 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -2.9408 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 0.5197 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 0.2530 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -4.1532 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 -2.5987 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -0.9460 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.4824 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 3.6260 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 2.6075 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 3.9157 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -1.5307 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -3.1931 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -1.4744 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -1.5632 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -1.9177 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 0.5073 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -3.9854 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -4.3578 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -5.0428 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -2.2631 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -1.8078 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -3.4746 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -1.7704 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -0.2273 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 -1.9890 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 -0.6704 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -2.1882 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 115210 > 0.8 > 2 9 4 8 5 3 6 7 1 > 23 1 -0.36 10 -0.14 11 0.08 12 -0.15 13 0.4 14 0.16 15 -0.15 16 0.14 17 0.28 18 -0.15 19 0.63 2 -0.43 22 0.28 24 0.27 25 0.15 26 0.15 27 0.15 3 -0.57 32 0.15 4 0.03 5 -0.62 8 -0.15 9 -0.15 > 5 > 9 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 17 20 21 hydrophobe 5 4 6 7 8 9 rings 6 5 6 9 10 13 14 rings 6 7 8 11 12 15 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001C20A00000002 > 70.9521 > 45.857 > 10616163 171 18052827141158386925 10759866 29 18043262433932336220 10906281 52 18200051584851067037 10967382 1 18341338807829990885 1100329 8 18410853286890553995 11578080 2 16556214799158162259 12236239 1 18041285370645030268 12553582 1 18341061760684961572 12633257 1 18341623624011513947 12788726 201 18341625780291364248 12839892 36 18195799679176582690 13004483 165 17769368667258030231 13140716 1 18269837673633038569 13862211 1 18413105078837069079 14115302 16 18261969538687301349 14178342 30 17984146954788953216 14223421 5 17837495511267787973 14790565 3 18268452156234687353 14844126 61 18410004477047499610 15042514 8 18410015459452603939 15196674 1 18341897437088802677 16728300 4 17680130903029383867 16945 1 18342748403127571405 17859628 97 18334574599316344979 17977361 122 18335695014285991938 1813 80 17387138577083932838 19591789 44 18124043338223420767 20028762 73 18059298768665068183 20600515 1 18343022172869675388 21267235 1 18341624723839795869 23184049 29 18195809793418097036 2334 1 17909554200564470653 23366157 5 18118121605004718892 23402539 116 18342729685585963261 23557571 272 18059864905240986604 23559900 14 18272663333519384932 23728640 28 18411418414625100683 2748010 2 17982736569285994397 3084891 72 18340488868108921269 3178227 256 18337688451349600897 335352 9 18412545392832309973 3383291 50 18409446990313889587 43471831 8 18194971729825173223 4409770 3 17826215307920000468 5104073 3 18271813470775670993 5309563 4 17113545272524175011 5364581 5 18055891412137008464 5385378 56 17980488854503490769 559249 180 18042960982883169080 58807428 26 18125451812692396553 8809292 202 18338524143893606373 9709674 26 18126569152845508093 9953998 17 18269252635823500642 > 445.76 8.75 3.87 1.08 9.4 2.46 -0.11 1.87 -1.91 -2.24 -0.47 0.94 0.47 -0.94 > 970.418 > 245.7 > 2 5 10 $$$$