60167826 -OEChem-04182403593D 53 56 0 0 0 0 0 0 0999 V2000 2.4843 4.0492 1.5826 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 3.1332 -0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 1.0530 -0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 0.6865 1.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6548 -0.2549 0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -1.9044 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -2.0982 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -1.0280 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.2835 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 -2.6691 2.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -3.3856 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 0.3104 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.2451 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -3.6028 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 2.7388 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 1.9613 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -2.5326 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 2.3019 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 0.5068 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 0.6643 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 2.5312 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -0.0629 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 1.8039 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 2.8077 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -0.2475 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 1.9464 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 -1.6343 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 0.3891 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -2.3322 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 -1.6023 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.8524 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -3.3600 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -1.7701 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -2.0005 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -3.7542 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 -2.4360 3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -2.3886 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -4.2361 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -0.4222 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 2.1933 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 3.6430 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -4.6051 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -2.7017 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 4.0014 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.2090 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 3.5406 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -1.0592 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 2.2771 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.2552 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -2.2074 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 1.4642 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -3.4128 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4865 -2.0992 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 12 1 0 0 0 0 3 18 2 0 0 0 0 4 12 2 0 0 0 0 4 26 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 60167826 > 0.8 > 1 3 91 79 32 89 83 185 9 24 144 74 108 27 111 51 179 168 136 82 96 163 157 16 200 103 78 191 66 84 92 193 25 70 35 113 58 95 181 199 88 155 69 121 132 38 173 114 33 77 150 13 141 81 21 134 183 165 130 171 14 118 112 142 176 29 56 146 197 110 192 164 47 135 36 175 116 126 39 137 87 178 63 140 187 4 46 72 198 93 147 26 174 195 8 65 172 160 145 41 106 18 162 48 53 44 190 57 127 75 80 55 28 11 124 7 94 43 90 153 129 133 120 64 6 40 156 85 101 189 30 170 22 201 128 125 143 54 119 161 151 122 104 102 107 138 67 117 62 76 2 37 45 180 86 10 52 42 109 23 50 166 59 152 194 167 105 17 60 31 5 182 20 73 188 149 61 49 159 169 196 184 148 139 68 71 99 12 15 97 123 154 158 98 186 131 100 115 34 19 177 > 39 1 -0.19 11 -0.15 12 0.62 13 -0.15 14 -0.15 15 0.51 16 -0.14 17 -0.15 18 0.41 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 26 0.16 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 0.16 38 0.15 39 0.15 4 -0.62 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 0.14 7 -0.14 > 6 > 9 1 2 donor 1 5 acceptor 3 2 3 18 cation 3 3 4 12 cation 3 6 9 10 hydrophobe 6 16 19 20 21 22 23 rings 6 3 4 12 18 24 26 rings 6 5 25 27 28 29 30 rings 6 7 8 11 13 14 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0396169200000001 > 102.3342 > 45.813 > 10316853 100 17895762914864969419 10483366 6 18044962257998687428 10864689 126 18187363178376508427 10928967 22 17970914358244755483 114674 6 18334009518810828770 11513181 2 17834690661485026758 117089 54 17982464701956700263 12035758 1 18197474373483866752 12156800 1 16323227928433611120 12553582 1 17693077575458514884 12778500 126 17703803496123415161 13402501 40 18260265278310071834 13533116 47 18341900718696770973 1361 2 18337391655792430931 13692114 37 17763181736766051268 13989917 61 18120664775858934531 14251740 57 18410862096396278103 14681488 357 18410579457198723351 14863182 85 18191306181249404980 15064986 96 17274264915945579084 17909252 39 18055076459130464662 1813 80 17240761813664391789 18608769 82 18408608092863514806 1979834 28 18266458883249455865 20028762 73 17906731758632496687 20775530 9 18337667503854847759 21197605 99 18048598423881069107 21304303 94 17896904212018227596 221357 26 18337961077654795494 23559900 14 18334296453355714941 3117164 225 18270690749461417353 3737641 26 18341896238855964532 3886686 26 18054521201410294201 5776283 40 18194981836294989772 6287921 2 18341607169865423446 6823239 73 18339637820170673818 86090 222 18040722506216604083 > 590.19 12.39 4.87 1.77 19.97 0.97 -0.28 -8.08 -1.3 -4.62 -0.51 -1.82 -0.12 2.83 > 1296.453 > 318.9 > 2 5 10 $$$$