70916850 -OEChem-05052420353D 54 54 0 1 0 0 0 0 0999 V2000 1.7580 -1.2409 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -1.5624 1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -1.5307 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 -2.4791 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 0.7195 -2.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -0.3425 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 0.4058 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4908 1.5890 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 0.1419 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.6707 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 1.6960 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 2.9794 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 1.3643 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -0.9143 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -1.0402 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 1.3349 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.4280 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 -2.6433 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -1.5778 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -0.3638 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 0.4973 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.0916 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.6307 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 1.0419 2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 1.9030 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 0.2403 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.1520 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 1.5244 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 0.8723 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -0.1921 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 0.7520 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 2.4285 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 2.0335 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 3.0608 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 3.7742 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 3.2115 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 1.1752 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 2.2542 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.5372 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 -1.2765 -2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -1.9493 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.8103 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 1.0480 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.1904 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 1.6737 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -3.2860 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -2.2979 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -3.5619 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -2.7179 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -0.7551 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7239 2.3287 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 1.2541 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 2.7870 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 0.5425 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 70916850 > 1.2 > 1 132 159 44 168 7 109 184 95 29 122 187 18 82 107 48 69 57 96 74 94 66 84 37 24 149 174 72 142 131 19 120 93 16 112 2 156 170 180 162 171 150 191 12 10 42 157 105 161 138 185 102 101 6 91 178 114 133 23 136 21 113 33 68 43 38 26 188 169 126 51 77 58 89 145 147 15 125 124 13 76 154 100 28 27 98 62 139 79 59 35 5 86 189 9 34 54 115 190 45 186 41 117 90 183 8 22 104 167 182 103 119 47 92 163 56 143 127 123 137 141 155 61 46 165 36 50 179 39 129 97 108 110 17 14 153 144 111 49 60 52 88 4 75 87 99 118 32 81 175 121 31 106 128 83 78 73 30 152 140 158 53 148 65 176 130 67 40 166 173 3 172 25 134 177 151 164 70 11 63 85 20 135 146 116 192 80 71 55 181 64 160 > 23 1 -0.43 14 0.66 17 0.28 18 0.28 19 0.63 2 -0.57 20 0.09 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.63 3 -0.43 4 -0.57 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 0.06 > 10 > 9 1 10 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 3 9 15 16 hydrophobe 4 8 11 12 13 hydrophobe 6 20 21 22 23 24 25 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043A1AF200000001 > 92.119 > 45.739 > 10498660 4 18334568087913471173 11135609 201 17316220304509655156 11595378 159 14345801547597233951 12363563 72 11024108733053453259 12422481 6 17313648435438295992 12553582 1 18338239271466207696 12596599 1 18130780191884793007 12633257 1 18411132511436309224 13224815 77 18408880771630807731 13583140 156 16805878468888150443 13726171 33 16733565813743288356 14341114 328 14851904572192775806 14468879 13 17531512214653178021 151778 21 17967822630241934874 15342168 16 18266746784024664499 1601671 61 18410019814791756002 18186145 218 18412830213303428050 18219364 16 18187361004800770579 21475661 188 17466226336806517737 21864079 5 18341896320027631715 22749437 52 18340473577835573753 235170 7 15123214559572842987 23557571 272 16056296398298218091 23559900 14 17846228747997214872 312425 83 16845580820102034136 3459 83 18057338192950005734 469060 322 17460318986989093939 474 4 18269830926814767595 4921388 177 15051729803151839547 5252454 2 18187656828872807390 57724786 102 18042133054706065069 5895379 119 17489581269006796720 633830 44 18272658947524123904 > 499.85 11.3 2.78 2.33 0.83 0.36 -1.13 -3.88 -2.17 -0.5 0.76 0.91 -0.3 -0.69 > 1022.699 > 289 > 2 5 10 $$$$