11227236 -OEChem-04262407493D 69 71 0 1 0 0 0 0 0999 V2000 0.7693 1.7314 -1.9384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 1.1321 -3.4818 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 1.1850 -3.2807 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 2.5425 -2.1108 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -1.6349 2.6186 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6390 0.5065 2.3760 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 -0.8627 1.2042 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -2.2295 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 0.5585 -1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0348 -2.1303 -1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -1.1703 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 0.9516 0.8575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -0.9282 0.8193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 -2.6532 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -1.6181 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -1.9996 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -3.7326 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -3.4247 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -1.6121 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -0.6838 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.5739 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 -0.6714 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 0.2568 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 0.8025 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 0.2630 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -0.8766 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 0.4151 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 1.3146 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -1.3890 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 0.0699 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 1.7242 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.2559 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 -0.6654 1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 -0.4482 -0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6870 2.3836 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -1.7171 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 2.2019 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 2.1310 2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 3.0865 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 3.0156 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 3.4934 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -4.4136 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 -3.3974 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -4.3459 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -4.2571 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -3.8503 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -2.8003 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -2.3313 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -0.6691 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 0.9966 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -1.7621 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.4618 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.1639 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 2.3914 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -2.4717 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 0.5952 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 -0.7663 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 -0.6584 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 2.8585 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.8384 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 2.6365 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7846 -1.5294 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -2.5263 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 1.7854 2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 3.4707 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 3.3351 3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 1.3372 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 4.1825 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -2.9373 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 33 1 0 0 0 0 8 16 2 0 0 0 0 9 34 1 0 0 0 0 9 67 1 0 0 0 0 10 36 1 0 0 0 0 10 69 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 30 1 0 0 0 0 12 35 1 0 0 0 0 13 27 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 25 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 40 41 2 0 0 0 0 40 66 1 0 0 0 0 41 68 1 0 0 0 0 M END > 11227236 > 1.2 > 1 3 56 26 48 61 62 49 47 32 27 59 51 22 8 35 36 40 25 55 58 19 37 50 43 66 64 24 65 13 45 34 30 60 63 29 18 11 67 28 39 38 53 20 10 9 15 41 21 52 17 31 42 44 2 57 4 46 33 7 23 54 14 5 16 12 6 > 48 1 -0.18 10 -0.68 11 -0.48 12 -0.84 13 -0.62 14 0.2 15 -0.14 16 0.57 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 -0.14 23 -0.14 25 -0.15 26 0.3 27 0.41 28 -0.15 29 0.16 3 -0.34 30 0.37 32 1.16 33 1.16 34 0.28 35 0.37 36 0.28 37 0.18 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 -0.15 48 0.15 49 0.15 5 -0.34 50 0.15 54 0.15 55 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.4 68 0.15 69 0.4 7 -0.34 8 -0.57 9 -0.68 > 11 > 10 1 10 acceptor 1 10 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 12 13 27 cation 3 14 17 18 hydrophobe 6 13 21 24 27 28 29 rings 6 15 19 20 22 23 25 rings 6 31 37 38 39 40 41 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00AB506400000001 > 152.4817 > 50.754 > 10076449 9 18408893944986607738 10190108 129 18262816089858249730 10290309 65 18188483580124104995 11135926 11 18272365352788663518 12107698 1 16733262439202659165 12156800 1 16762877587507717101 12522641 33 17906453230642603169 12788726 201 18058432249742170264 13383668 254 12179847165730454319 13911987 19 18339627963510977559 14114207 22 15194742112018785277 14930077 153 17749115521740791980 14931854 50 18197752467551585013 14955137 171 18266185104637699779 15183329 4 18273491274133029582 15276724 80 18342744005518390442 15781502 13 17098087058424118235 15849732 13 18343027726362382563 18603816 31 16486969588318383662 19311894 1 18129934710372146038 19958102 18 18340761547562445582 21033648 29 18191561186574414889 21792961 116 18187921747151687722 23559900 14 18200301243469535672 23569914 152 17550932708362387118 2818148 4 17536598761438260583 35225 105 16011519917318560211 469060 322 17168152204348502273 5265222 85 18114461262233696196 563151 248 16702310035265104800 9896288 288 17558565607491374537 > 769.44 16.34 3.9 2.56 27.05 0.08 -1.43 -4.8 -1.16 -0.68 0.03 -3.96 0.77 2.41 > 1642.532 > 433.3 > 2 5 10 $$$$