5283137 -OEChem-04252409343D 60 60 0 1 0 0 0 0 0999 V2000 -2.9228 -1.2085 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -0.5057 -2.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -2.3016 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -3.8147 2.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 2.9772 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 2.1832 2.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 0.1440 -0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2091 0.3526 -1.2808 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8323 -1.1822 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3633 0.1466 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 0.2399 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.1322 0.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5848 -1.3762 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 1.4996 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -2.4302 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -2.6213 1.6890 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7400 -2.7831 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 2.6421 -2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -1.6101 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 2.8435 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -1.8047 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 3.9831 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -0.6054 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 4.2073 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -0.8542 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 3.0110 2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 0.9640 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 1.3784 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -2.0246 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.9994 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 0.1294 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.6004 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 0.0867 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 -1.0746 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 -0.6098 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 1.4749 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -0.2929 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -3.2035 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -1.7908 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 -2.9588 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -3.7172 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -2.9074 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.4746 -2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -0.6905 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 -1.4627 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 3.0759 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 1.9282 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -2.6987 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -1.9993 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 3.7717 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 4.9165 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.2876 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -0.4019 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -3.6954 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 5.0541 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 4.4527 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 -1.0314 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.7237 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 0.0145 -3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 2.2123 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 26 1 0 0 0 0 5 60 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 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 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 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 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 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 5283137 > 1.2 > 1 107 123 154 83 117 5 106 55 119 85 141 101 35 136 102 23 46 17 44 4 115 37 29 108 47 82 3 137 81 98 99 95 111 39 140 58 34 21 16 90 76 113 93 109 150 132 84 129 105 100 42 92 54 48 146 80 145 147 67 114 10 120 88 20 94 96 148 13 133 62 56 8 57 30 31 151 134 139 64 130 125 15 28 126 91 70 86 68 73 26 138 59 124 143 104 78 142 24 128 40 131 50 153 75 65 122 12 9 27 69 14 87 49 25 79 135 63 103 52 66 72 152 127 110 18 43 60 51 77 112 11 45 149 97 155 116 89 121 6 19 2 53 156 61 22 38 144 36 118 7 41 32 33 71 74 > 26 1 -0.56 11 0.14 12 0.56 13 -0.29 14 -0.29 15 -0.29 16 0.42 18 -0.29 2 -0.68 20 0.14 24 0.06 26 0.66 3 -0.68 35 0.15 36 0.15 37 0.4 38 0.15 4 -0.68 40 0.4 43 0.15 5 -0.65 54 0.4 6 -0.57 60 0.5 8 0.28 9 0.42 > 13.2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 4 17 19 21 23 hydrophobe 4 18 20 22 24 hydrophobe 6 1 7 8 9 10 12 rings > 26 > 4 > 1 > 2 > 0 > 0 > 1 > 1 > 00509D4100000001 > 28.2162 > 71.144 > 12788726 201 17909264689408666948 13615921 28 17912120344692109880 14932701 244 18200315417009129560 14932702 115 18045209454018553380 21795232 40 17611225862721866356 23559900 14 17969786470200233519 35225 105 17410496481265300184 469060 322 17098943445101438452 5283178 26 17977640324517882040 9981440 41 16371307566462310818 > 499.85 7.98 5.41 3.11 4 4.58 0.47 -6.87 -6.15 1.77 4.35 2.23 1.71 0.4 > 972.326 > 297.1 > 2 5 10 $$$$