REMARK Name = BDB017489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.121 0.642 -0.172 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.332 1.279 -0.047 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.904 -0.415 -1.037 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.694 -1.325 -1.283 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 8.094 1.042 2.249 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.822 1.220 1.728 0.00 0.00 -0.280 N ATOM 7 C LIG 1 6.082 0.294 0.841 0.00 0.00 +0.193 C ATOM 8 C LIG 1 4.661 0.795 0.937 0.00 0.00 -0.012 A ATOM 9 C LIG 1 4.597 1.900 1.790 0.00 0.00 -0.025 A ATOM 10 C LIG 1 3.403 2.563 2.010 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.259 2.107 1.349 0.00 0.00 +0.023 A ATOM 12 C LIG 1 2.310 0.988 0.495 0.00 0.00 +0.034 A ATOM 13 C LIG 1 3.520 0.319 0.301 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.944 2.204 2.358 0.00 0.00 +0.144 C ATOM 15 O LIG 1 8.451 1.657 3.255 0.00 0.00 -0.274 OA BRANCH 7 16 ATOM 16 C LIG 1 6.584 0.294 -0.627 0.00 0.00 +0.242 C ATOM 17 N LIG 1 6.198 -0.839 -1.323 0.00 0.00 -0.279 N ATOM 18 H LIG 1 5.645 -1.533 -0.823 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.297 1.195 -1.062 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 6.458 -1.194 -2.669 0.00 0.00 +0.105 A ATOM 21 C LIG 1 5.987 -2.458 -3.062 0.00 0.00 +0.147 A ATOM 22 F LIG 1 5.360 -3.230 -2.157 0.00 0.00 -0.203 F ATOM 23 C LIG 1 6.160 -2.952 -4.352 0.00 0.00 +0.040 A ATOM 24 C LIG 1 6.818 -2.174 -5.299 0.00 0.00 +0.006 A ATOM 25 C LIG 1 7.296 -0.915 -4.936 0.00 0.00 +0.040 A ATOM 26 C LIG 1 7.119 -0.432 -3.636 0.00 0.00 +0.147 A ATOM 27 F LIG 1 7.597 0.793 -3.387 0.00 0.00 -0.203 F ENDBRANCH 17 20 ENDBRANCH 7 16 BRANCH 5 28 ATOM 28 C LIG 1 9.070 0.119 1.467 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 10.115 -0.572 2.375 0.00 0.00 +0.023 C ATOM 30 C LIG 1 9.420 -1.484 3.413 0.00 0.00 +0.034 C ATOM 31 C LIG 1 10.216 -2.750 3.720 0.00 0.00 +0.160 C ATOM 32 O LIG 1 11.603 -2.462 3.760 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 12.136 -2.083 2.492 0.00 0.00 +0.160 C ATOM 34 C LIG 1 11.127 -1.397 1.569 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 10.615 1.836 0.469 0.00 0.00 +0.230 C ATOM 36 N LIG 1 9.612 0.895 0.343 0.00 0.00 -0.302 N ATOM 37 H LIG 1 8.934 1.125 -0.387 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 11.287 1.999 1.484 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 10.886 2.641 -0.825 0.00 0.00 +0.137 C ATOM 40 C LIG 1 12.188 2.112 -1.431 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 11.324 4.941 -1.561 0.00 0.00 +0.101 C ATOM 42 N LIG 1 10.914 4.075 -0.470 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 11.540 4.193 0.333 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 5 28 ENDBRANCH 1 12 BRANCH 3 44 ATOM 44 C LIG 1 -0.437 -0.316 -1.779 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 N LIG 1 -1.621 -0.343 -0.933 0.00 0.00 -0.306 N ATOM 46 H LIG 1 -2.168 -1.197 -0.919 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -2.061 0.762 -0.239 0.00 0.00 +0.225 C ATOM 48 O LIG 1 -1.358 1.771 -0.160 0.00 0.00 -0.275 OA BRANCH 47 49 ATOM 49 C LIG 1 -3.463 0.682 0.369 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -3.790 -0.640 1.031 0.00 0.00 -0.010 A ATOM 51 C LIG 1 -4.984 -1.173 0.533 0.00 0.00 +0.041 A ATOM 52 C LIG 1 -5.444 -2.396 0.988 0.00 0.00 +0.027 A ATOM 53 C LIG 1 -4.717 -3.083 1.980 0.00 0.00 -0.041 A ATOM 54 C LIG 1 -3.535 -2.515 2.494 0.00 0.00 +0.004 A ATOM 55 N LIG 1 -5.505 -0.326 -0.458 0.00 0.00 -0.269 N ATOM 56 C LIG 1 -6.688 -0.356 -1.169 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -6.786 0.276 -2.227 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -3.063 -1.292 2.019 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -4.500 0.700 -0.772 0.00 0.00 +0.134 C ATOM 60 C LIG 1 -3.709 1.835 1.350 0.00 0.00 +0.027 C BRANCH 53 61 ATOM 61 C LIG 1 -5.202 -4.422 2.496 0.00 0.00 +0.070 C BRANCH 61 62 ATOM 62 C LIG 1 -5.280 -5.498 1.434 0.00 0.00 -0.043 A ATOM 63 C LIG 1 -6.527 -5.953 0.971 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -6.595 -6.935 -0.019 0.00 0.00 +0.038 A ATOM 65 C LIG 1 -5.423 -7.467 -0.538 0.00 0.00 +0.123 A ATOM 66 F LIG 1 -5.491 -8.413 -1.482 0.00 0.00 -0.205 F ATOM 67 C LIG 1 -4.179 -7.032 -0.094 0.00 0.00 +0.038 A ATOM 68 C LIG 1 -4.106 -6.047 0.891 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 53 61 BRANCH 56 69 ATOM 69 C LIG 1 -7.893 -1.097 -0.554 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 N LIG 1 -9.158 -0.374 -0.821 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -9.190 0.967 -0.164 0.00 0.00 +0.085 C ATOM 72 C LIG 1 -10.099 1.050 1.101 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -10.104 -0.203 1.881 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 -9.139 -0.437 2.105 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -10.686 -1.281 1.049 0.00 0.00 +0.065 C ATOM 76 C LIG 1 -10.266 -2.635 1.625 0.00 0.00 +0.025 C ATOM 77 C LIG 1 -10.345 -1.173 -0.469 0.00 0.00 +0.103 C BRANCH 71 78 ATOM 78 C LIG 1 -9.617 2.033 -1.213 0.00 0.00 +0.105 C BRANCH 78 79 ATOM 79 N LIG 1 -9.399 3.421 -0.755 0.00 0.00 -0.294 NA ATOM 80 C LIG 1 -7.967 3.820 -0.853 0.00 0.00 +0.079 C ATOM 81 C LIG 1 -7.502 4.258 0.540 0.00 0.00 +0.026 C ATOM 82 C LIG 1 -7.704 4.936 -1.895 0.00 0.00 +0.178 C ATOM 83 O LIG 1 -8.497 6.109 -1.692 0.00 0.00 -0.377 OA ATOM 84 C LIG 1 -9.847 5.815 -1.310 0.00 0.00 +0.175 C ATOM 85 C LIG 1 -10.254 4.348 -1.527 0.00 0.00 +0.113 C ENDBRANCH 78 79 ENDBRANCH 71 78 ENDBRANCH 69 70 ENDBRANCH 56 69 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 17