70326502 -OEChem-04192406323D 82 85 0 0 0 0 0 0 0999 V2000 -2.2472 1.8523 -2.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 0.3877 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -2.3768 0.6865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 0.3445 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.5203 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0359 -1.0126 1.9293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 0.0542 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -1.3045 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 0.0927 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -2.4699 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 -1.1196 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -3.5233 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9875 -3.6838 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -0.6926 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8376 -4.8706 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 1.5480 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.5343 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 -6.1747 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1745 -4.9769 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.5470 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -1.3871 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 0.4657 -2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 3.0916 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 2.9515 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -1.2397 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.6131 -2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -0.2395 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1551 4.0406 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 3.9005 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 4.4451 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -0.0857 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 5.4351 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -0.5183 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 6.4423 2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -0.0441 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7482 -0.9875 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6478 -0.0537 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9546 -0.5438 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 -0.5694 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7831 0.7166 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 0.7926 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -1.3696 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -1.3744 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 0.9736 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 0.0541 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -3.3516 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -2.7804 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 -1.0675 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -1.0321 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -4.4267 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -3.4416 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 -2.7865 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -3.8029 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -0.4570 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -1.7080 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0536 -4.7308 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 -6.2267 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6888 -7.0379 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 -6.2942 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7712 -5.8081 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7576 -4.0586 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 -5.1390 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -2.2813 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 1.1355 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.8357 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 2.5327 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -1.9713 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 1.4009 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 4.4438 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 4.2045 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 5.3604 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -0.8546 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1772 7.1313 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 6.6112 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 0.3442 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -1.3705 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4154 0.3155 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5261 -1.4176 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0435 -0.7441 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6834 1.5846 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 0.6550 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1582 0.8915 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 31 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 5 72 1 0 0 0 0 6 36 1 0 0 0 0 6 38 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 56 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 63 1 0 0 0 0 22 26 2 0 0 0 0 22 64 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 29 2 0 0 0 0 24 66 1 0 0 0 0 25 27 2 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > 70326502 > 1.2 > 4 15 17 14 9 11 7 18 6 3 5 12 13 10 16 1 2 8 > 48 1 -0.57 10 0.27 11 0.27 12 0.27 14 0.44 16 0.54 17 -0.14 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.81 30 0.03 31 0.54 32 -0.18 33 0.12 34 -0.3 35 -0.15 36 0.16 37 -0.15 38 0.17 39 0.14 4 -0.66 5 -0.55 6 -0.62 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 > 14.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 34 hydrophobe 1 40 hydrophobe 1 5 donor 1 6 acceptor 3 15 18 19 hydrophobe 6 17 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 3 7 8 9 10 11 rings 6 6 33 35 36 37 38 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 043118E600000004 > 150.0993 > 60.896 > 10100884 174 17969500596872408162 10625338 86 18131624579152210440 11136131 41 16468115506649855575 11411753 29 18129679572962543908 11411753 3 17844827909853920478 12539745 222 18335416881400440490 12988421 55 18118683210474861525 13540713 4 17915198843995602070 13540713 5 17823437013766250412 13560911 23 18410287000370652796 14068700 675 18115874164656218239 14150022 121 18410575093263563019 15328684 2 18113626677591149644 15664458 50 18341900662741546401 16993427 108 18190742132032444083 19438510 23 18056760923148273544 21033648 29 18059298652288962044 21130935 74 18335133152157399458 21814621 53 18059299743511666574 22899556 10 17979930315713097979 22899556 56 18343024363413285605 23522609 53 17678205783572318260 249057 25 17822020830437139358 25242607 90 18053954123878107611 44802255 64 16702007639471600260 44880168 125 13480007617707492560 4760202 70 17532380941025333662 5028188 123 18261403226861326854 5080951 261 18201997738213454431 6201320 82 17131275645753916688 6691757 9 18262798463170262661 6698420 124 17982178816200900673 9555976 147 18409168775290182640 9896288 288 18411422786917768543 > 791.52 28.28 8.05 2.24 86.38 3.31 -0.5 -15.6 20.36 -35.75 6.2 2.04 1.48 -0.21 > 1676.817 > 440.8 > 2 5 10 $$$$