25320821 -OEChem-04202400223D 55 54 0 1 0 0 0 0 0999 V2000 3.9504 1.1107 1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -1.5261 -2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 0.2306 -3.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.8026 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 2.7529 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 0.6223 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9150 3.8536 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 -0.3298 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 4.7782 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -1.3926 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.5535 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -1.8021 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 1.1447 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 0.5900 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 1.1374 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -3.1797 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -0.1561 2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 0.6026 2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -2.7365 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -3.5606 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -1.5893 2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -2.6806 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 -0.2256 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 2.3852 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 1.4208 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 3.2121 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 2.1837 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.0792 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 4.4410 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 3.4054 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -0.1093 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 4.2242 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 5.2694 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 5.5550 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -1.9837 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.4812 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 1.1059 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -1.8335 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -1.0592 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.6157 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 2.1868 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 1.4784 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 1.6240 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 0.2081 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 1.6579 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -3.9228 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.3084 3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -0.0648 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 0.7206 3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -1.7388 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -3.2148 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -4.5963 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -1.7525 4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -3.6444 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -2.0436 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 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 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 25320821 > 1.4 > 13 126 92 121 155 39 73 28 27 85 69 146 72 22 66 163 37 10 113 77 106 122 156 96 83 153 124 4 110 94 147 170 45 141 135 134 76 131 97 151 1 132 59 112 3 75 49 64 68 18 150 60 116 157 33 36 23 56 108 11 70 167 99 109 2 164 93 5 103 48 152 100 81 9 149 104 82 29 118 140 125 158 160 136 130 78 63 46 127 53 143 120 43 166 38 114 169 31 133 12 55 41 159 61 89 142 117 95 107 62 26 91 168 67 17 35 86 54 138 20 165 128 14 154 42 30 123 19 105 101 34 58 148 25 119 52 80 87 50 71 145 51 88 111 44 79 74 102 129 24 57 98 144 6 90 171 162 47 84 21 137 115 8 16 15 40 65 161 7 32 139 > 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.15 42 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.42 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 01825D750000000D > 13.4008 > 35.579 > 11244481 83 12843803075546278749 12156800 1 16826654007108487482 12539773 59 17343809009280564121 14251764 3 17749098993846676103 17921350 177 17822018644182889680 19930381 70 18337401473907548585 238 59 18333726892804007515 35225 105 17623890058729294175 3524813 1 17172405055005521235 5283178 26 17750538259020813497 > 455.72 5.83 5.13 3.19 1.15 3.79 -0.02 0.72 -2.17 2.12 1.15 -3.03 -1.47 0.46 > 859.771 > 280 > 2 5 10 $$$$