5904397 -OEChem-03282417293D 52 53 0 1 0 0 0 0 0999 V2000 1.4973 -1.6095 -0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -1.1377 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 2.6783 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -1.0277 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 0.6755 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1868 -0.2123 -0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 1.5273 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 0.2739 -0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0817 2.5268 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 1.1775 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 2.2373 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 -0.3970 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 0.4875 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.9485 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 -0.6985 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.0483 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.5298 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -2.3486 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 0.4539 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -3.8354 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -2.0750 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 0.8228 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -0.1403 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 0.6020 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 -0.3610 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 0.0101 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 0.5880 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 3.3890 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 2.9071 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 0.7990 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 2.0792 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 0.4586 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 1.6124 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 2.4945 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 3.1666 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -1.7542 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -1.9295 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 1.5075 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -2.1896 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -2.0275 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -4.4013 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -4.2018 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -4.0439 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -2.9797 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -1.6211 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 -2.3440 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.2845 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -0.3854 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 0.8955 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 -0.8103 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9032 0.0550 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 -0.6431 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 26 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 M END > 5904397 > 0.8 > 3 11 39 46 17 47 41 26 34 6 51 40 49 37 22 2 18 31 50 25 48 10 9 8 36 29 52 13 7 5 45 4 28 23 33 24 19 1 27 44 20 43 38 30 21 35 12 16 15 42 14 32 > 28 1 -0.57 12 0.49 13 0.03 14 0.49 15 0.66 16 -0.04 17 0.14 19 0.1 2 -0.43 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 3 -0.57 38 0.4 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.4 52 0.4 6 -0.9 8 0.12 9 0.06 > 6.6 > 12 1 1 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 anion 3 7 10 11 hydrophobe 6 19 22 23 24 25 26 rings 6 7 8 9 12 13 14 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 32 > 005A180D00000003 > 107.042 > 60.894 > 10693767 8 18200307715442497159 10906281 52 18270700721979209500 1100329 8 18407757036794307754 11796584 16 16805608066125684416 12166972 35 18187087247632579205 12236239 1 17846501435523819021 12403259 415 18113333098663109685 12403260 363 18340205193914120640 12788726 201 18059590065577850664 13140716 1 18411420648435115586 13533116 47 17988925569777454064 13540713 4 18123203552290543374 13583140 156 16878502466112339841 1361 2 17988366974921631750 13782708 43 17894920667720464579 13862211 1 18411699842166883439 15183329 4 18201723955180006469 16752209 62 18188486865915861336 17349148 13 18272093785620301873 18186145 218 18409446990291757261 18222031 100 18201162061925501452 20028762 73 18201717323508395663 20612939 158 18412547626146712429 21033648 29 18041265639164813901 21033650 10 17415596213505244048 21267235 1 18202010910508398605 21521239 73 18271800255419705135 21781051 124 17822585979319455163 22393880 68 18339918209000804077 23402539 116 18270679770717250437 23557571 272 11815354709671550553 23558518 356 17393602910142520177 23559900 14 18339648931693887836 23569943 247 17627528033316239358 3004659 81 18272656740169539892 3178227 256 18334870411389430803 335352 9 18411986892939709060 3383291 50 18262234409590198874 34797466 226 15267063700242371329 34934 24 18340205323253710860 3680242 22 18410294670564597731 404807 14 15620073753764824551 474 4 18340487871761242373 495365 180 17632007654662240008 5104073 3 18201721786174010587 59755656 215 18335701603293292903 6138700 20 18338237042436359054 633830 44 18413389830646908317 9709674 26 18196094562735216814 9971528 1 18343864432946502988 9981440 41 16908314779085952241 > 501.63 13.17 2.94 1.21 12.73 1.56 0 -0.16 -2 -2.54 0.92 -0.08 0.2 -0.14 > 1057.149 > 279.9 > 2 5 10 $$$$