REMARK Name = BDB030930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.785 -0.818 -1.595 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -3.256 -0.427 -0.326 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -2.496 -0.749 0.805 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.255 -1.377 0.714 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.761 -1.538 2.046 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.699 -0.989 2.899 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.767 -1.710 -0.567 0.00 0.00 +0.013 A ATOM 8 N LIG 1 -2.751 -0.547 2.141 0.00 0.00 -0.357 N ATOM 9 H LIG 1 -3.596 -0.119 2.496 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -1.541 -1.437 -1.706 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.507 -2.099 2.485 0.00 0.00 +0.090 A ATOM 12 C LIG 1 0.608 -3.146 3.371 0.00 0.00 +0.099 A ATOM 13 C LIG 1 1.899 -3.523 3.658 0.00 0.00 +0.129 A ATOM 14 N LIG 1 2.993 -2.946 3.122 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.793 -1.942 2.265 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.582 -1.506 1.918 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.546 -3.844 3.987 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.159 -3.109 4.956 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.516 -4.200 3.103 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.186 -5.009 4.604 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.938 -1.371 1.734 0.00 0.00 -0.309 N ATOM 22 H LIG 1 4.671 -2.057 1.888 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 3.825 -0.873 0.357 0.00 0.00 +0.087 C ATOM 24 C LIG 1 5.202 -0.995 -0.341 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.237 -0.144 0.273 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 6.311 -0.429 1.253 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 5.873 1.289 0.260 0.00 0.00 +0.014 C ATOM 28 C LIG 1 6.939 2.033 1.088 0.00 0.00 +0.027 C ATOM 29 C LIG 1 5.912 1.855 -1.172 0.00 0.00 +0.027 C ATOM 30 C LIG 1 4.490 1.513 0.916 0.00 0.00 +0.023 C ATOM 31 C LIG 1 3.396 0.602 0.351 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 -3.406 -0.809 -4.019 0.00 0.00 +0.404 C ATOM 33 N LIG 1 -3.624 -0.563 -2.697 0.00 0.00 -0.248 N ATOM 34 H LIG 1 -4.534 -0.175 -2.486 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 -2.410 -1.284 -4.543 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 -4.427 -0.625 -6.117 0.00 0.00 +0.282 C ATOM 37 O LIG 1 -4.515 -0.421 -4.706 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 O LIG 1 -4.470 0.216 -0.199 0.00 0.00 -0.485 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.303 1.632 -0.319 0.00 0.00 +0.174 C ATOM 40 C LIG 1 -5.492 2.224 -1.068 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -5.465 3.695 -0.685 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.862 3.745 0.719 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -4.406 2.324 1.037 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8