53846674 -OEChem-05132421133D 59 59 0 1 0 0 0 0 0999 V2000 -5.0049 0.0961 -2.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 0.0772 2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -3.0939 -1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 3.4777 -1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 1.6102 -1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.7203 0.4060 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0004 -0.1463 -0.7806 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2916 -0.8044 -1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1185 -1.1287 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 1.0437 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -0.0901 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 1.8930 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -1.1912 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 2.1832 1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -1.2659 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 3.0385 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -2.3152 -0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5871 -1.7198 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 2.4357 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -2.7807 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 3.3072 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 -2.1869 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -3.2426 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 2.6849 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 -2.6021 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.6509 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 0.5220 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -1.7063 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -2.1165 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1937 -1.0278 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 0.1290 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 1.5972 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 2.8398 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.3839 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.9239 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 1.2367 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.6999 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -0.3487 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.5420 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 4.0137 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 3.2354 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 -2.9944 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.0365 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -1.1269 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 1.4483 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.2718 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -3.4159 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -3.4335 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -1.5118 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -1.5735 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 3.4453 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 4.2863 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -3.5124 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -3.8460 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -3.9222 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -1.9388 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -2.0166 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -3.3731 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 3.0814 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 53846674 > 1.4 > 1 26 105 10 81 106 43 75 91 72 12 48 19 49 39 15 22 97 5 36 78 71 92 34 35 58 99 52 18 28 31 100 53 77 56 64 86 62 23 83 7 63 20 11 57 94 9 17 6 80 90 67 4 60 33 102 61 21 25 76 32 46 93 59 8 73 89 55 79 14 54 45 96 13 87 74 66 16 37 98 38 44 85 104 70 42 41 65 84 88 24 51 40 3 101 47 68 29 103 50 30 95 27 82 2 69 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 2 > 2 > 0 > 1 > 0 > 1 > 3 > 0335A29200000001 > 21.4359 > 66.031 > 10190108 129 17615699865761768131 10670039 82 18057046809911121502 11595378 159 17978771430036046010 12166972 35 18336251354416769558 12202916 173 15106866260982900632 13941206 138 17975421527332813740 14931854 50 18057902400901765788 18336668 15 18339632344419512048 20642791 178 18342461387774651585 20771845 171 18041836350318772197 21360443 120 18190185775138282140 469060 322 18046905983855102098 474144 1 18411705391781386716 5282940 2 18411709806949887616 > 485.14 12.26 4.99 2.01 1.38 2.2 -0.11 -5.79 1.68 9.69 -0.3 0.03 0.6 -4.28 > 944.687 > 293 > 2 5 10 $$$$