53517374 -OEChem-04192404093D 47 49 0 0 0 0 0 0 0999 V2000 -1.4876 1.9782 -1.7547 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 -3.2138 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -3.1417 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -0.0604 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 1.0775 0.5933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -1.5631 0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -0.8171 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -0.3720 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -0.6384 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 0.7299 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.0692 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -1.6813 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -1.6506 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 3.1089 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 2.4393 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.8511 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -2.4213 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -2.5647 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 4.4890 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 3.1796 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -1.5924 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -0.8219 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -2.3922 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 5.1980 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 4.5538 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -0.8286 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -1.0744 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -1.8669 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -0.2623 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 -0.5574 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 0.7114 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -0.6685 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -0.8681 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -2.6686 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -0.2535 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -3.0485 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 4.9986 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 2.6862 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -0.1816 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -2.9974 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 6.2671 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 5.1216 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -2.1525 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -4.1834 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 -0.5096 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -0.7508 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -2.1392 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 26 2 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 53517374 > 1 > 1 63 40 49 62 60 70 65 32 69 7 23 51 27 58 64 67 26 52 59 39 48 17 33 55 66 56 54 2 41 46 8 42 29 53 21 35 34 37 11 20 61 13 3 19 30 57 38 43 5 50 28 45 44 4 12 16 22 14 31 47 36 68 10 25 15 24 6 9 18 > 37 1 -0.08 10 0.33 11 0.06 12 -0.18 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.5 5 -0.57 6 -0.55 7 0.14 9 -0.09 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 18 anion 4 7 8 9 11 hydrophobe 5 1 5 10 14 15 rings 6 13 16 17 21 22 23 rings 6 14 15 19 20 24 25 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 03309C3E00000001 > 68.6634 > 50.876 > 10670039 82 18340779131348258478 11582403 64 14784880267688683365 12107183 9 17328571827552828866 12156800 1 15623174574191966456 12293681 160 17905295483188367773 12788726 201 18121483666864613027 13140716 1 18412827954145608709 133893 2 17840283838738734703 14363568 33 18196087970071421216 14787075 74 18114747139193896818 14955137 171 18199763598814738207 15064986 96 17977643618794370689 15927050 60 17404307789694487614 18603816 31 12973882633470739352 19319366 153 17328279370492409973 20600515 1 18129400304987489511 21796203 349 17976012995473942371 22907989 373 17983275050525945884 22956985 138 17829050162375940339 23558518 356 17259612652807132039 23559900 14 17824541018742297879 244849 19 17753585109707151383 249999 5 17763467609952530379 283562 15 18337667490833211407 392239 28 18336272296730000554 469060 322 18339093609291258848 5171179 24 18121209038176957515 6677587 24 15149922517514320565 7808743 9 17983569703111069544 9981440 41 17337559299173251367 > 531.93 10.17 6.3 1.54 16.32 9.38 0.08 -11.04 1.49 -5.6 2.48 -0.76 0.34 0.84 > 1126.246 > 298 > 2 5 10 $$$$