57348758 -OEChem-04262421093D 55 54 0 1 0 0 0 0 0999 V2000 -5.4275 0.8266 -1.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -2.0902 -2.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -3.2946 -1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 -3.1234 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.0053 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -2.7407 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -2.4296 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -1.6637 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -1.2812 2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 -0.4756 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 0.5953 -1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1110 -0.9484 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 0.4176 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 -0.8631 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 1.8554 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 1.2564 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 3.2930 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 3.4675 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 2.4619 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 2.1941 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 3.5590 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 3.2014 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.2124 -1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -3.4930 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -3.9671 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -1.1487 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -1.6574 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 -2.4411 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -3.6279 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -2.7679 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -3.2743 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -1.8861 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.9575 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -1.5911 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -0.4229 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -0.2650 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 -1.5088 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -1.5298 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 0.2519 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 0.2556 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 0.9513 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -0.3487 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -0.2971 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 0.8456 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 2.5300 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 2.8161 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 4.2526 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 4.0957 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 4.0384 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 2.8765 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 1.5316 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 4.1095 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 2.6607 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 1.5488 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -2.9640 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 54 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 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 3 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 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 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 3 0 0 0 15 45 1 0 0 0 0 16 19 2 3 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 3 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 57348758 > 1.4 > 2 112 63 153 78 15 83 80 136 156 30 24 164 114 71 93 131 75 151 104 91 122 167 13 65 107 149 43 82 171 69 116 26 16 33 125 111 25 28 157 134 121 142 105 73 143 61 17 1 59 145 130 53 12 60 76 161 6 159 117 85 37 100 49 9 55 163 34 154 19 137 50 87 166 158 127 77 74 27 138 95 101 139 47 124 45 79 31 14 146 21 106 97 5 89 20 99 54 38 135 67 44 29 92 81 35 170 56 68 41 132 98 168 128 162 172 52 140 64 118 129 4 150 94 148 48 36 173 88 155 169 42 23 32 40 46 96 133 147 144 160 108 84 11 126 110 141 119 115 66 113 102 165 62 152 39 22 90 18 8 57 103 120 109 72 86 58 3 70 10 51 123 7 > 28 1 -0.68 10 -0.29 11 0.56 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 0.28 19 -0.29 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 32 0.15 36 0.15 44 0.15 45 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 6 0.14 8 -0.29 > 14 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 12 13 14 16 hydrophobe 5 4 5 6 7 8 hydrophobe > 23 > 1 > 0 > 0 > 4 > 0 > 1 > 1 > 036B129600000002 > 6.2048 > 40.655 > 108634 29 18408327661964374400 11828532 37 17752207446906354251 13402501 40 18411135878585434084 13642711 20 16891692366196867423 14251757 17 18411142432742327963 161222 10 18117014194884216772 20765182 20 17689457286999262787 474144 1 16960700520473898273 58250162 1 17185870593542794626 > 455.72 9.16 5.65 2.25 2.6 1.97 -0.1 0.25 2.81 -0.18 -0.75 -1.04 -2.47 3.41 > 858.208 > 280.4 > 2 5 10 $$$$