131840474 -OEChem-12262200053D 59 59 0 1 0 0 0 0 0999 V2000 1.9491 -3.9482 1.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -3.6866 -1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 2.8233 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 0.9780 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.3643 1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -1.7817 0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2091 -2.3014 0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0954 -3.0032 0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5788 -3.6286 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -3.2548 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -1.2576 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -0.5861 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.2910 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 0.5762 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 1.7699 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8069 0.9980 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 2.1990 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 1.6338 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.1097 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 2.7573 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 1.5661 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 2.5978 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 1.2764 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 1.2178 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 0.7797 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 0.2939 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4732 -1.2021 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -1.5494 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -2.9252 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 -2.7437 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -4.7154 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -3.1658 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -1.7650 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -0.7613 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 -0.6800 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -4.7103 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 -0.6628 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 0.6823 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 1.5605 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 1.6223 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 2.4876 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 3.1127 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 2.0578 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 0.9168 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 0.2044 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 0.8498 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 3.5992 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 3.7532 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 3.4836 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 1.1565 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 0.4264 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 1.2715 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1108 1.5599 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7456 0.7621 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 0.5113 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 0.8336 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 -1.5382 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 -1.7644 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 -1.4626 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 47 1 0 0 0 0 4 21 1 0 0 0 0 4 52 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 131840474 > 1.2 > 26 30 127 92 128 160 83 38 49 84 102 106 154 117 78 68 79 6 109 35 36 82 85 87 28 62 63 29 151 43 89 108 88 24 124 94 142 148 150 57 119 52 140 73 137 95 166 167 135 149 168 121 129 156 56 41 113 146 39 162 155 120 96 134 86 71 19 163 74 145 10 152 144 105 21 75 18 126 141 114 13 70 130 153 159 54 116 161 51 53 122 99 32 76 2 112 104 131 11 81 101 33 55 5 97 44 132 37 136 34 91 59 93 77 169 42 31 12 8 157 25 115 147 58 66 50 40 100 72 45 23 22 61 4 103 165 46 15 64 164 17 14 107 138 133 158 16 110 123 27 118 90 98 65 48 125 67 139 111 9 1 69 80 47 143 20 3 60 7 > 36 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 18 0.28 19 0.06 2 -0.57 20 -0.29 21 0.66 22 -0.29 23 0.28 24 -0.29 25 -0.29 26 0.14 3 -0.68 35 0.15 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 47 0.4 48 0.15 49 0.15 5 -0.57 52 0.5 53 0.15 54 0.15 6 0.14 7 0.06 8 0.28 9 0.06 > 12.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 5 6 7 8 9 10 rings > 27 > 4 > 0 > 4 > 0 > 0 > 1 > 3 > 07DBB9DA0000001A > 32.0731 > 50.805 > 10190206 1 18198042880038363822 10835480 77 18189047617627229981 11136131 41 18261665982962501258 14294032 229 18270113646846690554 17913733 40 18341900696910633601 21033648 29 18198328740973820704 23559900 14 18046622305602164827 350125 39 18410858771700960522 5265222 85 18263370355557129388 5385378 56 18410294666602024104 59755656 215 18334017172353035028 59755656 520 18060143175438695728 6669772 16 18202570562017004238 > 526.3 15.63 4.89 1.26 0.25 4.43 -0.07 -14.39 -2.8 3.75 1.11 -1.13 0.58 1.51 > 1043.463 > 311.5 > 2 5 10 $$$$