REMARK Name = BDB042974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.949 -1.301 -1.073 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.494 -0.254 -0.131 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.001 -0.522 0.079 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.943 0.553 -0.534 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.951 1.205 0.792 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.617 -0.081 1.433 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.212 -1.953 -0.386 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -0.772 -2.051 -1.547 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.727 -1.629 -2.735 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.710 -0.845 -2.168 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.380 0.347 -2.717 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.069 0.698 -3.815 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.029 -0.033 -4.407 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.356 -1.228 -3.862 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.088 -2.884 -2.298 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.389 -2.377 -0.272 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.367 -3.045 -0.961 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -3.616 -4.026 -0.298 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -3.847 -4.302 1.049 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.858 -3.625 1.721 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.095 -3.906 3.009 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.644 -2.683 1.072 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.420 -0.129 -0.574 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.337 -1.477 -0.955 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -7.066 -1.992 -1.799 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.494 0.543 0.367 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -4.808 1.764 -0.254 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.189 0.934 1.672 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.863 0.337 -0.528 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.516 0.642 -1.171 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.252 1.821 1.144 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 1.953 2.858 2.279 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.869 4.087 2.236 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.928 2.266 3.689 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.421 0.833 1.415 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.808 1.481 1.483 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.959 0.465 1.539 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 6.080 -0.451 0.407 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 5.253 -1.043 0.343 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 6.317 0.183 -0.894 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 7.675 0.901 -1.055 0.00 0.00 +0.154 C BRANCH 41 42 ATOM 42 O LIG 1 7.712 1.601 -2.309 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 6.925 2.168 -2.355 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 8.873 -0.059 -0.976 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 8.747 -1.119 -1.933 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 9.854 -2.006 -1.879 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17