53872469 -OEChem-05112414593D 45 47 0 0 0 0 0 0 0999 V2000 6.8081 1.0405 0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -1.0156 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -1.6511 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 -0.5456 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -1.8336 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 0.7902 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -0.5330 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 0.7004 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -0.5627 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 1.8816 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 0.6177 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 1.8394 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 0.5715 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.0728 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 1.1309 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 0.0084 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -1.1020 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 1.0871 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.1338 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -0.0553 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 1.0552 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -2.2753 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 -0.0877 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 -2.5937 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 -1.3991 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8032 -0.7977 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 -0.4620 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -2.3271 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -2.4951 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 1.1563 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4778 1.5212 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -1.5216 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 2.8437 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 2.7728 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -0.3227 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 2.2258 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 0.7871 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 0.8270 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 1.9601 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0002 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 1.9163 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -2.6715 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -1.9920 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 -3.0958 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 1.0085 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 45 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 3 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 53872469 > 0.6 > 3 10 11 4 8 13 6 9 1 12 7 5 2 > 29 1 -0.65 10 -0.15 11 0.03 12 -0.15 13 -0.17 14 -0.18 15 0.14 16 0.03 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.14 23 0.63 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 40 0.15 41 0.15 45 0.5 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.15 > 3.8 > 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 23 anion 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0336075500000003 > 70.697 > 35.599 > 10 15 18341039814156479464 10968037 39 18259985977119400271 11045977 3 18271522082877017793 11089746 13 9943805569393759993 11315181 36 18334579053682571489 11524674 6 17060618919264574455 11719270 70 18201153274602554278 11963148 33 18187358852791073594 12107183 9 17479463339701305851 12166972 35 18187650219272164564 12236239 1 17458062651352119401 12516196 113 18342738515896402777 12596602 18 15913037772603536931 12616971 3 17203600519204678772 12730499 353 18273496763259405006 13288520 33 18334858329683297845 13402501 40 18412263943192814659 13533116 47 12463304570337545644 13583140 156 18131341999825559557 13590594 115 15626225715033148242 13668630 136 14779269691658582505 13782708 43 18262518075047241206 13911882 115 18343030977299567767 14251732 16 18409729582039203064 14341114 176 18272370892684130072 14933364 13 18413671313965958520 15716309 27 18272650155710270799 15927050 60 17621600948756994996 17844677 252 18413394241172776081 1813 80 17385446501228300757 18222031 100 17385438834390215820 18608769 82 18341611546537422218 21033648 29 17917131837372231377 21054139 6 17458625639797002515 21267235 1 18260271871680775185 21521721 280 17846777451549390394 21623969 137 17917715690614847502 21792961 116 17988362564643468652 22224240 67 18411694413760777090 2297311 6 18410858746000163557 23035841 295 18113898260239578715 23402539 116 17894909628878806342 23522609 53 17896908485706567276 23559900 14 18411411839320138937 23569943 247 17534054169499231370 239999 70 18272938202477762862 3004659 81 17676487285156747837 3009799 131 11386365950354428374 32027 91 17685484356357190279 3383291 50 17968384567406651339 34797466 226 18131642200875576684 350125 39 18412825819757709764 3545911 37 18341892974195548553 4073 2 18261397766602132594 4214541 1 18411418384813231657 4325135 7 18186240632258141238 4340502 62 18201720656771782022 5104073 3 18270113505043860986 5385378 56 13686031877078055525 59682541 35 18340485680900433202 5969126 39 16153698813171238893 59755656 215 18411702066981295206 67856867 119 18115031925806586613 > 461.59 17.99 1.88 0.9 4.44 0.33 0.17 2.89 -2.69 -1.12 0.15 0.22 -0.13 1.16 > 998.579 > 254.1 > 2 5 10 $$$$