5284421 -OEChem-09042106093D 55 54 0 0 0 0 0 0 0999 V2000 -4.7764 1.0256 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.7470 -1.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -2.7032 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -2.1921 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -1.5567 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -3.3460 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -2.0750 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -2.8786 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -0.9543 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 2.5568 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 2.6758 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -2.2054 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 2.5631 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 2.7439 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -0.9635 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -0.0918 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -0.2462 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 2.4145 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 1.2316 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 2.9328 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 1.8159 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -3.4319 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -3.2255 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -1.6489 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -1.4793 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -0.8382 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.0223 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -3.8929 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -4.0575 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -2.8174 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -2.5875 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 -3.7589 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -2.2530 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -0.2231 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 -1.3622 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 3.3893 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 1.6325 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 1.8207 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 3.5764 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -2.7692 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 1.8092 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 3.5225 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 3.5748 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 1.8265 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -0.5755 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 0.0078 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -0.5821 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 3.3245 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.2247 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 3.8410 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 3.0227 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 2.0812 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 2.8008 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 1.3529 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 1.9401 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 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 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 17 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 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 5284421 > 1.4 > 2 87 26 61 119 64 54 86 143 3 17 7 107 22 25 72 127 16 70 4 126 38 131 53 79 37 5 31 101 28 50 110 102 63 20 55 21 59 52 51 69 113 132 14 76 6 116 88 35 91 105 18 62 96 115 84 65 78 104 49 82 130 124 23 13 122 15 121 30 137 44 66 120 77 134 93 57 12 33 125 103 1 46 94 9 8 29 45 10 73 139 56 80 34 136 68 140 71 108 118 129 48 114 97 133 41 141 106 27 95 11 128 142 36 58 42 117 24 111 40 85 100 39 32 19 67 75 81 74 123 89 138 112 109 60 43 90 92 98 47 83 99 135 > 16 1 -0.43 12 -0.29 13 0.14 15 -0.29 16 0.28 17 0.66 18 -0.29 19 -0.29 2 -0.57 21 0.28 40 0.15 45 0.15 48 0.15 49 0.15 8 0.14 9 0.06 > 15 > 3 1 2 acceptor 1 20 hydrophobe 5 10 11 13 14 18 hydrophobe > 21 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0050A24500000002 > 7.9063 > 15.223 > 1100329 8 17833837066651543568 12769317 202 18410854404078403722 13402501 40 18337675338207556736 14117953 113 16682034731674833677 14251757 17 18334857238107542145 14251757 5 17686354465444700196 14251764 38 18340771429469901148 14428016 6 18337653296683463623 14681490 219 18342170094787649093 14931854 50 18338243639716492996 17093844 170 18339358673551716304 20621476 13 18340207517712694504 21388113 180 18263924508952830468 3014063 31 18411707582056393744 3298306 158 18339076115694269853 5047190 48 17186436283712731496 508706 21 18116429426581158599 54672768 99 18119249712619125516 574716 61 17988917920493831223 6433294 58 18411140199638921440 > 420.43 11.17 5.17 1.23 5.34 0.21 0.31 2.05 3.88 -2.4 -1.25 0.84 0.08 1.31 > 780.564 > 262.9 > 2 5 10 $$$$