REMARK Name = BDB044525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 0.971 0.407 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.189 0.088 1.297 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.884 0.343 1.990 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.198 1.018 1.299 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.250 1.831 2.236 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.695 -0.732 0.197 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.733 0.068 -0.648 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -2.244 1.391 -0.921 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.917 1.848 -1.462 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.062 -0.612 -1.984 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 -5.434 -1.096 -1.846 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -5.140 -1.714 -1.098 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.479 -0.235 -2.347 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -4.742 0.799 -2.952 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -6.827 -0.648 -1.737 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 -6.867 0.095 -0.381 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -7.608 1.246 -0.363 0.00 0.00 -0.308 N ATOM 18 H LIG 1 -8.026 1.625 -1.209 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -6.265 -0.324 0.611 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -7.623 2.128 0.784 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LIG 1 -8.267 3.459 0.459 0.00 0.00 +0.058 A ATOM 22 N LIG 1 -9.000 3.546 -0.686 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 -9.565 4.743 -0.968 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -9.437 5.863 -0.165 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -8.696 5.753 1.006 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -8.105 4.535 1.329 0.00 0.00 +0.025 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 -7.804 -1.849 -1.751 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -9.255 -1.381 -1.580 0.00 0.00 +0.010 C BRANCH 27 30 ATOM 29 C LIG 1 -8.447 -3.951 -3.089 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -7.639 -2.661 -3.057 0.00 0.00 +0.002 C ENDBRANCH 27 30 ENDBRANCH 15 27 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 -2.341 -2.016 0.769 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -1.408 -2.893 1.628 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -2.202 -4.060 2.222 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -0.216 -3.429 0.837 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 2.068 0.165 1.107 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.784 -0.749 1.441 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.377 0.562 1.205 0.00 0.00 +0.234 C ATOM 38 O LIG 1 3.786 1.633 0.750 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 4.326 -0.425 1.911 0.00 0.00 +0.163 C BRANCH 39 40 ATOM 40 N LIG 1 5.672 0.061 1.615 0.00 0.00 -0.302 N ATOM 41 H LIG 1 5.721 1.010 1.249 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 6.721 -0.777 1.307 0.00 0.00 +0.237 C ATOM 43 O LIG 1 6.663 -1.991 1.491 0.00 0.00 -0.273 OA BRANCH 42 44 ATOM 44 C LIG 1 8.027 -0.029 0.917 0.00 0.00 +0.114 C ATOM 45 N LIG 1 7.723 1.232 0.203 0.00 0.00 -0.253 N ATOM 46 C LIG 1 7.122 1.267 -1.035 0.00 0.00 +0.404 C ATOM 47 O LIG 1 6.800 0.261 -1.647 0.00 0.00 -0.226 OA ATOM 48 C LIG 1 8.183 2.401 0.931 0.00 0.00 +0.112 C ATOM 49 C LIG 1 9.239 1.853 1.870 0.00 0.00 +0.022 C ATOM 50 C LIG 1 8.700 0.469 2.221 0.00 0.00 +0.037 C ATOM 51 C LIG 1 8.981 -0.936 0.135 0.00 0.00 +0.042 C BRANCH 46 52 ATOM 52 O LIG 1 6.934 2.538 -1.461 0.00 0.00 -0.445 OA BRANCH 52 53 ATOM 53 C LIG 1 6.289 2.821 -2.728 0.00 0.00 +0.107 C ATOM 54 C LIG 1 7.116 2.281 -3.899 0.00 0.00 +0.055 C ATOM 55 C LIG 1 4.849 2.300 -2.752 0.00 0.00 +0.055 C ATOM 56 C LIG 1 6.260 4.356 -2.813 0.00 0.00 +0.055 C ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 57 ATOM 57 C LIG 1 4.097 -0.452 3.426 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C LIG 1 2.973 -1.364 3.859 0.00 0.00 -0.045 A ATOM 59 C LIG 1 1.756 -0.836 4.310 0.00 0.00 +0.004 A ATOM 60 C LIG 1 0.732 -1.688 4.727 0.00 0.00 +0.000 A ATOM 61 C LIG 1 0.913 -3.069 4.694 0.00 0.00 +0.000 A ATOM 62 C LIG 1 2.118 -3.602 4.243 0.00 0.00 +0.000 A ATOM 63 C LIG 1 3.145 -2.754 3.828 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 39 57 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 64 ATOM 64 C LIG 1 1.000 0.745 -1.112 0.00 0.00 +0.088 C BRANCH 64 65 ATOM 65 C LIG 1 1.486 -0.571 -1.638 0.00 0.00 +0.061 A ATOM 66 N LIG 1 0.618 -1.509 -2.157 0.00 0.00 -0.241 NA ATOM 67 C LIG 1 1.371 -2.502 -2.573 0.00 0.00 +0.196 A ATOM 68 N LIG 1 2.694 -2.250 -2.359 0.00 0.00 -0.351 N ATOM 69 H LIG 1 3.469 -2.851 -2.609 0.00 0.00 +0.166 HD ATOM 70 C LIG 1 2.784 -1.016 -1.782 0.00 0.00 +0.107 A ENDBRANCH 64 65 ENDBRANCH 1 64 TORSDOF 24