70311839 -OEChem-04252423343D 47 47 0 1 0 0 0 0 0999 V2000 5.9665 -2.2780 0.7873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -2.1022 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 1.3667 -0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -0.2323 -1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -2.7179 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 1.0648 -0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6687 2.3633 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.1129 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -1.4760 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3978 -0.2698 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 3.3572 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -1.3249 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -0.4159 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 0.0140 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 0.5122 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 4.6414 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 0.8764 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -0.7148 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 0.0138 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -1.5776 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -1.2133 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 0.6195 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 2.1411 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 2.8425 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.5810 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -0.8135 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -1.5892 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 0.6267 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 3.6134 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 2.9035 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.1991 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 0.3393 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 -0.6333 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.5149 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 -1.2117 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 0.9068 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 0.1970 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 -0.8191 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 4.4390 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 5.1371 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 5.3351 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -2.9104 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -3.5009 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 1.8298 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -1.0503 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 0.3107 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 -2.5302 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 M END > 70311839 > 1 > 1 14 34 33 12 28 62 68 60 82 48 3 67 41 6 56 38 22 35 45 11 88 31 78 66 26 32 83 75 27 19 30 85 29 2 76 73 16 69 36 84 59 79 13 8 17 72 20 9 87 25 52 23 58 77 39 65 86 64 71 4 55 7 70 44 53 51 74 46 24 15 47 21 10 57 80 37 42 43 50 61 81 18 54 63 40 49 5 > 23 1 -0.18 12 0.57 15 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 3 -0.87 31 0.4 32 0.37 4 -0.73 42 0.36 43 0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.99 6 0.37 8 0.3 9 0.33 > 9 > 9 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 3 10 13 14 hydrophobe 6 15 17 18 19 20 21 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0430DF9F00000001 > 41.3355 > 45.671 > 11357001 24 18269271275000700836 12166972 35 17987795345566447425 12516196 113 18412541050287713095 12553582 1 18340758317119187622 12596602 18 17988643059508254434 12633257 1 18271261503359346001 12760667 363 18337101289700271534 12788726 201 18339373980456397812 13004483 165 18411694383421744912 13103583 49 18272100408771258163 13544653 18 18113620105399253350 14178342 30 18121204395564769490 14251764 30 17385731317637294371 14466204 15 18341338799730952513 14866123 147 18122905322029213339 15042514 8 18268148652301721532 15885798 251 18412546517622935925 173720 79 9943525142278664028 17980427 23 17418104238947525041 192875 21 17988365974932248569 19377110 9 18409164412294760168 19784866 135 18340481184349242456 20600515 1 17916598651104165237 20832881 197 18334574663803755139 21250096 35 18410290349816889623 21267235 1 18261394408692093614 22950370 63 18408887368837964926 23559900 14 18195517324190505723 23598288 3 18270390603844711108 25147074 1 18115039498408539356 266924 1 18261693527215297284 2838139 119 10735880569221686866 3004659 81 18040148518329106518 312423 11 18187938223036287556 345986 75 18188756263317610971 351380 180 11599733873810562006 4409770 3 18263917740512029805 5104073 3 18341053029064155915 5207 217 10591751087499392527 7097593 13 18124595542321453519 79837 15 17694506940332420576 > 413.23 12.11 3.83 1.09 3.48 4.96 0.05 -9.8 2.77 -1.61 1.16 -0.38 0.07 -1.21 > 813.622 > 247.5 > 2 5 10 $$$$