24892526 -OEChem-05042413073D 56 59 0 0 0 0 0 0 0999 V2000 6.6292 0.9941 2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 0.4850 0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 -1.5206 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 1.9163 -0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -0.2168 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 0.6831 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -2.3217 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 1.7810 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -3.7344 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 0.3965 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 0.0577 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -4.5977 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 0.9287 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 2.7035 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 0.5726 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 2.2996 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 0.2930 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -0.0589 -2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -5.9761 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -0.1622 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.4751 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -0.3382 -3.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 0.5768 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.8151 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 0.3098 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 0.9896 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 0.4843 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 0.8241 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8278 1.3408 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.3878 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 -1.8658 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -2.0198 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -4.2169 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -3.6777 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -0.9714 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -4.1067 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -4.7031 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 3.7243 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.9588 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 2.9990 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.2031 -3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -6.5056 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -6.5772 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -5.9029 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -0.4223 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -0.6999 -4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8537 0.7308 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0835 1.1978 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -0.4706 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 0.9841 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 0.0139 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4644 1.2598 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.3473 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 1.4345 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7397 2.3142 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1362 0.5499 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 24892526 > 0.8 > 1 16 35 39 17 34 29 31 30 32 9 36 38 23 40 2 41 27 6 11 33 22 28 37 18 19 25 44 13 15 8 26 46 43 12 45 24 20 21 14 5 7 3 10 42 4 > 36 1 -0.36 10 0.05 11 -0.18 13 -0.14 14 -0.11 15 -0.15 16 -0.15 18 -0.15 2 0.33 20 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.85 32 0.4 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.07 50 0.15 51 0.15 52 0.15 53 0.15 6 0.17 7 0.37 8 0.14 > 7 > 9 1 1 acceptor 1 19 hydrophobe 1 3 cation 1 3 donor 3 2 4 8 cation 5 2 4 5 6 8 rings 6 10 15 17 18 20 22 rings 6 2 8 11 13 14 16 rings 6 21 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BD46E00000001 > 87.691 > 45.787 > 10 15 18202845456660945456 10074138 170 18265614462699070627 10290309 65 18265045839056622636 107951 10 18273206512936560506 11049842 53 18116461209212952062 11070050 100 18270965639514356363 11552529 35 18046610472925358434 11582403 64 17917419900454117255 12236239 1 16950856859702295661 12403259 118 18130220579464339132 12422481 6 17676764249911564307 12522641 24 17984433940651615011 12597179 24 18202849846133236054 12633257 1 18409165553838279716 12788726 201 17538594366231771367 12839892 36 18187097148159722659 131258 43 11459011748511307039 13540713 4 17680718013181081877 13673619 4 12540694825270195388 14020679 6 18272646887187522064 14363568 33 17829595181316194210 14739800 52 17912931582932588513 14844126 61 18117836822549529042 15064986 96 17971737883663636378 15320294 125 17603868944362906523 16994733 274 16702307806878413289 1813 80 15792021030198258862 20028762 73 16225768514754077664 20554085 129 18411700942353855121 21033648 29 18341058440538377421 22224240 67 18342461439641274089 23559900 14 18198364886716249540 249999 5 18194688064447309939 2838139 119 16917065512462752137 4340502 62 18341338811760844382 5265222 85 18191053177916744830 563151 248 18113615699116593330 6691757 9 18335408110708067346 7970288 3 14996279210869898368 > 575.99 15.57 4.34 2.26 8.67 11.58 1.29 -14.8 -13.2 -3.03 -1.57 1.77 -0.31 0.7 > 1254.034 > 318 > 2 5 10 $$$$