70436638 -OEChem-05082401123D 71 74 0 1 0 0 0 0 0999 V2000 -6.4583 -0.8836 -2.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -2.2362 0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9969 0.3387 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -0.1001 -0.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 0.3671 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -0.4997 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.8739 -0.2997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 3.3858 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -0.3712 0.8041 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0379 -0.0064 0.6699 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3598 -1.7538 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 1.5055 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -0.3216 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7006 -0.7879 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 -0.4659 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 -0.7072 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 1.1055 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.0592 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -1.8586 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 -2.0131 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7172 1.8442 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 2.2720 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 1.4802 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -0.9910 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.5928 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.2885 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 2.0495 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 1.0077 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.3572 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 1.2165 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -1.1579 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 0.1303 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 -2.8220 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 0.5114 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 0.3371 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -0.2167 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 -2.5464 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7901 1.8410 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7307 -0.4795 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -1.8532 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.4182 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 1.9493 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 0.9398 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -2.0817 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -0.8359 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 -2.7305 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -2.0161 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -0.9815 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 -2.2199 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 -2.9190 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -1.2032 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8670 2.9286 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1809 1.5317 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2699 1.3942 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 2.3298 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 3.3126 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 1.8396 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 1.7412 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 2.3724 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -1.2924 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -1.7089 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -2.3731 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 2.2110 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 4.0976 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 3.6368 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -3.6639 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 -2.0964 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -3.1950 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6371 0.6609 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3909 -0.3787 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 1.3925 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 32 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 27 1 0 0 0 0 8 64 1 0 0 0 0 8 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 70436638 > 1 > 5 45 109 52 18 103 102 75 119 44 33 129 113 142 9 35 88 68 141 117 135 58 34 57 89 96 130 134 160 95 120 67 123 12 49 47 11 121 140 39 53 38 37 3 98 85 110 20 28 83 54 108 156 4 146 91 73 149 137 71 63 46 36 101 143 70 152 157 59 13 69 55 125 8 25 76 40 41 87 148 132 80 78 60 79 116 84 48 97 154 136 42 19 128 153 100 21 158 65 99 106 114 139 16 104 138 81 1 30 107 90 2 105 72 145 93 127 6 51 112 29 24 94 144 147 66 155 15 77 133 10 122 43 64 56 150 22 62 17 14 7 131 86 151 74 26 61 23 32 126 111 50 92 159 124 31 27 82 118 115 > 31 1 -0.57 13 -0.04 14 0.06 15 -0.14 16 0.49 17 0.37 18 0.37 2 -0.36 23 0.37 24 0.37 25 0.72 26 0.31 27 0.41 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.28 34 0.28 4 -0.84 41 0.15 5 -0.84 6 -0.62 62 0.15 63 0.15 64 0.4 65 0.4 7 -0.62 8 -0.9 9 0.14 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 3 11 19 20 hydrophobe 3 12 21 22 hydrophobe 4 5 6 7 25 cation 6 26 28 29 30 31 32 rings 6 4 5 17 18 23 24 rings 6 6 7 25 26 27 28 rings 6 9 10 13 14 15 16 rings > 34 > 0 > 2 > 0 > 0 > 0 > 1 > 15 > 0432C71E00000005 > 148.9132 > 60.932 > 10299344 5 18131630084725075870 10391435 84 18187642552897407602 10625338 86 13542462081678090122 10677351 14 17168147896548909366 11135926 11 17967529043631789475 11315181 36 18410572907985046079 12236239 1 18131911567795757957 12643181 29 17894346700505970355 13782708 43 17967816080511845018 13811026 1 18333452062162887475 14251764 18 18202560692303086924 14444916 359 17313111826271557659 14856354 85 13045951205439943401 15021287 119 18343582949722470173 15183329 4 18409721872351211510 15352257 5 17530684320704392354 15361156 5 17895762914268428574 15419008 47 17458335343047429604 15419008 91 17459171032246163820 15461852 350 17132112472089387445 1577012 14 18131351929415297620 17093844 174 18273494581273295169 17686467 74 16199291256617574211 21130935 74 18060414716758009454 21267235 1 18411140196082354718 21315759 40 17489867154603943702 2303208 19 17676209103897687594 23081809 10 18272372000759370781 23522609 53 18057628596647286185 23559900 14 18041277767777560217 3418910 222 14189015673222339738 3504750 166 17917425385380308509 397830 11 17605557862541297876 4015057 19 18265612259823868369 4073 2 17896045489089018048 4144715 1 17605567758467909577 5104073 3 18261111923575038800 5265222 85 15864365673848728402 59755656 215 17530956973644040722 6009941 240 18187088343439810497 6086070 43 17418082231318796673 6691757 9 16486977323370029663 9831232 110 17603587431047975058 99344 41 18060136509576113135 9962374 69 18268135617391982894 > 657.19 26.12 2.57 1.65 22.1 0.5 0.01 -2.78 2.52 1.44 0.49 -3.77 -0.89 0.36 > 1399.603 > 364.8 > 2 5 10 $$$$