52660072 -OEChem-05102411253D 48 51 0 1 0 0 0 0 0999 V2000 -1.3011 -2.2039 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -0.6665 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.4279 0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 0.8835 -0.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -0.8455 0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -2.3793 -1.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1149 -1.2737 -0.0047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6206 -3.2101 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -0.2457 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -1.8315 -2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -3.9155 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 0.6558 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -1.1933 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 1.4596 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.4670 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.6609 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 0.9915 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 0.0211 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 0.9816 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 2.6744 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 2.2038 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 3.0319 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1370 0.0281 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 2.0002 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9221 1.0477 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 2.0197 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -3.0689 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -1.7631 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -2.5932 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -3.9810 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -1.1890 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.2517 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -2.6528 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 0.1559 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.2104 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -3.2229 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -4.5864 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -4.5212 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -1.6450 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.2148 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 0.3471 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 3.3245 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 2.5067 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 3.9682 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 -0.7281 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 2.7641 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9849 1.0819 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9938 2.8028 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 52660072 > 0.8 > 1 43 40 48 55 8 18 15 52 24 31 47 44 45 39 41 4 46 37 33 38 16 49 12 50 35 5 29 21 27 11 42 25 36 53 32 9 20 13 3 34 54 26 17 23 14 7 19 10 28 51 6 22 30 2 > 33 1 -0.57 12 -0.15 13 0.71 14 0.23 15 -0.24 16 -0.15 17 -0.15 18 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.03 34 0.37 35 0.27 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.03 7 0.48 9 0.01 > 6 > 12 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 9 cation 5 3 4 9 12 14 rings 5 5 15 16 18 19 rings 6 12 14 17 20 21 22 rings 6 18 19 23 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 11 > 0323876800000001 > 43.0639 > 61.094 > 10 15 17968098659448242153 10411042 1 17835240044154152710 10595046 47 18343861109437718935 10835480 77 18336823101154510781 12107183 9 18115292415899727722 12403259 118 18190735539219942192 12633257 1 16878501357957692092 12730499 353 18341058457929126251 12769317 202 18272366490247732336 13402501 40 18335136501335000341 13540713 4 18265636379701345923 13631057 29 17772741904876536519 14251764 38 18267868276836599633 14294032 229 18056765557397036295 14461889 52 18261961842549142203 15188451 53 15285925852898305673 15238133 3 17894916269521043692 15961568 22 18333733515823680053 17844677 252 18195816172309746689 17980427 23 18042122231415022631 17980427 26 18261657191254194774 18222031 100 12179837316900522880 1979834 28 18333737913611338508 20157964 124 18411981330350164971 20554085 129 17703777151079131202 20715895 44 18408884035922614560 21033648 29 18041288681943216745 21033650 10 14764361409693658979 2132832 1 17771627854092944842 21403212 168 18272925008834127618 21452121 103 18334856078392623011 21859007 373 17097196252516118173 22149856 69 18117305617969971417 23559900 14 18265054639270928403 244849 19 17896343366356519683 2838139 119 18339070592335120428 2916195 48 18333730217699577377 3411729 13 18409164403145610658 34797466 226 18270965640500429415 5104073 3 18041848303508182401 5219985 13 18267585891606150492 5385378 56 18412546496680784594 77188 2 17834677094095080446 7970288 3 8502112746132069952 9981440 41 18335703909158247610 > 509.27 16.55 3.77 1.27 17.14 2.01 -0.49 -15.29 2.65 -5.78 -0.62 -0.47 0.56 1.43 > 1114.562 > 274.4 > 2 5 10 $$$$