70392915 -OEChem-04192420413D 57 60 0 1 0 0 0 0 0999 V2000 -1.9512 2.3411 -1.6798 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.1928 2.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -0.4498 0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 1.6300 1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 0.8073 1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2217 -0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -1.1421 -2.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 1.6644 0.7853 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 1.7721 -0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 2.7575 0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5899 1.5382 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 0.8660 0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4063 2.2757 0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2694 1.1794 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 0.5035 -2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 2.6345 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 0.7571 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.0675 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.6604 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1535 0.6539 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -0.6533 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 1.8101 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 -0.5086 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 1.8037 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -0.5151 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -2.4916 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 0.6411 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -2.9775 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -3.7586 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -2.6478 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -4.2103 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 -3.0994 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -3.8806 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 3.7450 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -0.1309 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.9859 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 -0.2476 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 -0.0266 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 0.9736 -3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 2.2080 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 3.3888 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 3.1526 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 1.9313 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 1.4166 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -0.5413 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 2.7227 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -1.4182 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 2.7041 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 -1.4191 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -3.2090 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -2.3933 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 0.6364 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -4.0197 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -2.0437 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -4.8178 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -2.8429 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 -4.2315 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 70392915 > 1.2 > 1 166 82 153 176 61 70 103 99 143 121 40 136 7 171 35 173 55 50 62 56 161 41 9 165 179 156 187 69 38 44 48 146 17 80 3 34 178 86 76 116 164 15 126 67 129 183 106 128 150 19 5 75 149 162 120 6 109 4 47 97 2 185 141 51 122 42 184 94 181 90 127 152 98 175 45 111 108 105 60 101 92 100 159 16 53 81 115 14 177 157 58 89 167 18 93 12 39 77 123 30 130 49 133 83 85 170 71 27 96 88 158 66 23 43 24 168 8 72 13 118 142 26 138 68 64 155 102 91 63 114 139 57 135 46 11 144 31 148 10 125 151 113 107 186 119 117 163 134 79 160 174 154 21 20 169 37 36 73 132 33 137 110 180 104 87 32 22 28 54 131 78 29 124 25 147 65 84 74 112 172 145 182 59 140 52 95 > 43 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 -0.15 28 -0.14 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 43 0.37 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.43 7 -0.57 8 -0.59 9 -0.65 > 9.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 4 8 10 13 14 rings 6 20 22 23 24 25 27 rings 6 28 29 30 31 32 33 rings 7 1 8 10 11 12 13 14 rings > 33 > 2 > 2 > 0 > 0 > 0 > 1 > 4 > 04321C5300000001 > 87.6212 > 69.762 > 10032420 55 17915999305561487088 10119406 146 18200036136803399494 10675989 125 17545313086778927869 10688039 33 17975134558528675854 12156800 1 17981285102099538043 12166972 35 11747520348744858925 12422481 6 17984169155596167546 12645989 146 11169918307255698520 13402501 40 18272094949831018295 13726171 33 17980510028412814716 144659 39 18187082827915591419 14725015 67 18194960979686302579 14787075 74 17774996865453529696 17138139 8 17842239736453469135 17627616 140 18262508183136425523 20511986 3 17677035902915481848 22182313 1 17773620341615307550 238 59 18049730620315046775 24893992 56 18046623676214937547 3052486 1 18265913504281581782 4058900 60 18193832652648034445 4409770 3 18267295611429797742 469060 322 18113907095742018623 5171179 24 17271714289587449544 6669772 16 18339359661151750378 > 637.8 12.27 4.76 1.83 15.66 5.63 0.41 -6.99 -1.72 -4.7 -0.32 -1.2 -0.09 1.08 > 1358.68 > 355.5 > 2 5 10 $$$$