46504343 -OEChem-04182400193D 83 86 0 1 0 0 0 0 0999 V2000 2.0504 -0.0293 1.5379 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -0.0857 -3.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -3.7060 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 4.7707 -0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 5.7186 0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 -2.6771 1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.2700 0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -1.3619 -0.8278 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 1.0220 2.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.2887 -0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -2.5497 -1.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -0.6695 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 -0.8600 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 1.1922 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -2.0831 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -2.2616 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -1.5111 -2.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3178 -0.4404 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 1.6119 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -0.3577 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -0.3309 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -2.8323 -2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7059 1.4204 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.4272 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -3.0937 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 2.4004 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 1.5652 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 3.5115 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 2.6764 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 3.6497 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -2.5822 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -1.9815 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 -3.2149 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 4.8084 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -2.0132 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -3.2467 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 -2.6459 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 5.8612 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9269 -2.7075 2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1676 -2.0358 3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 5.6405 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1551 -2.0173 4.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 0.0169 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -0.6040 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 -0.5620 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -1.9539 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 1.6233 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 1.6157 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -2.3357 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -2.8172 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -3.2914 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -2.1221 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -1.3361 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5911 -0.8678 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 -0.8639 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 2.7060 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 1.3172 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -3.6705 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -2.8610 -3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9634 1.0781 4.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 1.0151 3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 2.5108 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 2.4077 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 0.8110 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -2.0714 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 4.2704 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 2.7366 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -1.4841 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -3.7064 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 -1.5430 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -3.7731 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 5.9105 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 6.7977 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -2.1626 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -3.7507 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0641 -2.5554 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2399 -1.0108 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 5.5700 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1754 4.6973 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 6.4575 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1188 -3.0339 4.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2892 -1.4653 4.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 -1.5327 4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 34 1 0 0 0 0 4 38 1 0 0 0 0 5 34 2 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 65 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 18 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 64 1 0 0 0 0 28 30 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 68 1 0 0 0 0 33 36 2 0 0 0 0 33 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 38 41 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 46504343 > 1.4 > 3 110 90 16 100 105 75 109 5 106 92 111 23 20 87 22 1 67 32 113 13 34 81 66 82 108 94 84 35 9 88 21 57 37 27 98 95 112 93 25 114 86 4 26 29 38 103 55 30 78 102 18 62 80 64 104 73 24 53 71 101 43 107 31 60 15 76 54 74 45 28 63 10 58 91 17 47 44 83 6 33 40 14 65 72 19 51 85 69 77 42 97 61 79 41 36 48 52 96 39 2 50 68 59 70 56 49 11 46 99 12 89 7 8 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 16 0.3 17 0.36 18 0.27 19 0.27 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.27 24 0.12 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.12 32 -0.15 33 -0.15 34 0.63 35 -0.15 36 -0.15 37 0.08 38 0.28 39 0.28 4 -0.43 5 -0.57 6 -0.36 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 8 -0.66 9 -0.81 > 16.8 > 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 17 20 21 rings 6 24 26 27 28 29 30 rings 6 31 32 33 35 36 37 rings 6 7 9 13 14 18 19 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C5999700000003 > 123.0458 > 65.975 > 10439779 11 17838350927182910087 11456790 92 18115316687219372587 12925494 130 18127395779974367428 13782708 43 15936964274921273170 15131766 46 15840415090515072554 16067689 68 16371543922765138842 16114785 44 17915714596916858638 21049683 118 18120361061377047658 21796203 349 18191596461040362937 23516275 137 16483040840267499821 23845131 108 18051406275935628828 24771293 8 17916586599837675054 3552219 110 17968666033644785452 6609424 69 18125191315259216735 > 813.94 18.41 7.91 3.28 15.02 14.43 3.15 -3.66 21.76 -17.92 -1.12 -1.72 -2.16 7.49 > 1693.594 > 466.9 > 2 5 10 $$$$