45267820 -OEChem-04232423403D 55 58 0 0 0 0 0 0 0999 V2000 0.9307 2.4957 -0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 0.2242 -0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 0.4425 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 1.2123 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -1.0088 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 0.6160 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -0.7899 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 0.1719 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3251 0.4999 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.3525 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 2.6415 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -2.2880 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -1.9007 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 0.2986 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 0.7682 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 0.5768 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -3.3744 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 -3.1862 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 0.0039 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.4000 1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -0.3606 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 0.6602 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -0.1633 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.9415 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -0.1874 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -0.9713 2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 0.7441 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 0.1808 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -0.2145 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 1.4622 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -0.8774 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 0.7707 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -0.1357 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4359 1.5401 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 3.2514 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 2.7980 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 3.0358 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -2.4461 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -1.7895 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -0.7457 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 0.9187 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -4.3816 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -4.0466 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 0.5511 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0352 0.0375 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6689 1.7094 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0682 0.5073 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -0.4420 3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 1.3707 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -0.6236 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 -1.1904 3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -0.2867 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -1.9190 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 1.0272 -3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 0.0268 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 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 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 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 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 45267820 > 0.8 > 1 21 71 142 90 136 91 137 46 110 121 92 117 83 138 118 51 95 77 73 39 134 111 44 79 100 30 144 126 49 97 50 125 113 104 8 105 66 143 85 101 107 56 76 119 20 114 106 45 41 103 70 34 53 116 75 123 35 19 131 78 64 87 108 11 29 102 133 42 15 96 140 23 80 12 55 124 132 93 57 28 67 40 10 25 17 130 60 7 115 24 81 62 141 82 4 52 139 89 59 99 16 9 127 120 54 74 61 86 128 38 84 26 68 32 129 94 48 43 72 14 13 31 109 58 33 65 36 122 88 47 63 2 69 98 27 37 5 22 135 6 18 3 112 > 31 1 -0.57 10 0.57 11 0.18 12 -0.15 13 -0.15 15 0.09 17 -0.15 18 -0.15 2 0.05 20 -0.15 21 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 0.26 38 0.15 39 0.15 4 -0.33 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.15 50 0.15 54 0.15 55 0.15 6 -0.09 > 6 > 7 1 1 acceptor 1 2 cation 1 22 hydrophobe 5 2 4 5 6 7 rings 6 15 16 19 20 21 23 rings 6 16 19 24 25 27 28 rings 6 5 7 12 13 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02B2BB6C00000001 > 73.03 > 35.64 > 10165383 225 18272378554831660199 10674148 151 17988651770471641298 11578080 2 17843398737884713216 12236239 1 17822005385692856124 12553582 1 18335969948201525804 12633257 1 18343012328624966637 12788726 201 18334011653520955120 13140716 1 18267577091086077549 13540713 5 18122621927724250701 13583140 156 16878207719886806999 13617811 41 18410862040451265237 13692114 37 17846211220389447343 13726171 33 18122639498456882156 13914758 101 14620527687677121755 14294032 229 18412824660644217077 14790565 3 18339935861153438557 15537594 2 17968090949807456466 16728300 4 17678720259838949651 16752209 62 18337653291940005654 1813 80 17170655707095613138 18335252 114 14907896030023626457 19319366 153 17676202503070946306 20600515 1 18128514094594990848 20715895 44 12895086093494585601 21033648 29 17274812610533957834 21781051 124 18263098694068856815 21814621 53 15913329117757978975 22182313 1 18194956345357873141 22224240 67 18272370876400656819 22956985 138 17902792960005647219 23522609 53 17678483933981045477 23559900 14 18059291080414787828 23569914 2 14688872111084489531 23569943 247 17416413060629938215 24893992 56 17775286080836501515 2838139 119 14836130927616515209 3009799 131 9511462183115486151 3178227 256 18337404798550248481 34797466 226 14418140625085710925 404807 14 13969515550005985925 4098825 35 14692563334917496477 46194498 28 14273458093590071062 465052 167 17894632548133720033 5104073 3 18267853068098370667 5385378 56 18201726094353736039 54039377 194 17677042435661102626 59755656 215 17775292625401406645 59755656 520 17846778508211597991 > 565.38 15.68 2.5 2.07 22.92 2.07 1.4 -3.99 6.66 1.66 -1.1 -2.88 0 -1.58 > 1239.005 > 309.7 > 2 5 10 $$$$