REMARK Name = BDB008230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.524 1.565 0.203 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.481 0.164 -0.079 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.932 1.418 0.126 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.423 2.005 0.794 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.782 -0.800 -0.401 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.013 0.021 0.245 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -3.407 -1.284 -0.326 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.020 -2.079 0.167 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.554 -1.505 -1.684 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -3.520 -0.617 -2.527 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.766 -2.978 -2.033 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -3.782 -3.186 -3.546 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -5.066 -3.494 -1.415 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.805 1.232 -0.325 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -5.324 1.129 -0.280 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -4.314 -0.764 2.383 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -3.106 -0.039 1.800 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.890 1.427 1.697 0.00 0.00 +0.233 C ATOM 19 N LIG 1 2.172 1.106 2.046 0.00 0.00 -0.314 N ATOM 20 H LIG 1 2.272 0.955 3.045 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.064 1.648 2.588 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 3.183 0.544 1.170 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 4.554 0.540 1.836 0.00 0.00 +0.019 C BRANCH 23 24 ATOM 24 C LIG 1 5.664 -0.006 0.930 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 5.513 -1.478 0.525 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 5.546 -2.434 1.691 0.00 0.00 -0.047 A ATOM 27 C LIG 1 4.385 -3.104 2.101 0.00 0.00 +0.003 A ATOM 28 C LIG 1 4.418 -3.973 3.193 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.611 -4.186 3.882 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.772 -3.530 3.479 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.740 -2.658 2.389 0.00 0.00 +0.003 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.972 2.930 -0.328 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 1.285 2.938 -1.832 0.00 0.00 +0.023 C BRANCH 33 34 ATOM 34 C LIG 1 0.157 2.488 -2.762 0.00 0.00 +0.115 C BRANCH 34 35 ATOM 35 N LIG 1 -1.071 3.224 -2.536 0.00 0.00 -0.356 N ATOM 36 H LIG 1 -1.652 2.797 -1.824 0.00 0.00 +0.162 HD BRANCH 35 37 ATOM 37 C LIG 1 -1.270 4.539 -2.752 0.00 0.00 +0.188 C ATOM 38 N LIG 1 -2.203 5.223 -2.193 0.00 0.00 -0.269 NA ATOM 39 H LIG 1 -2.751 4.608 -1.589 0.00 0.00 +0.190 HD BRANCH 37 40 ATOM 40 N LIG 1 -0.442 5.147 -3.617 0.00 0.00 -0.370 N ATOM 41 H LIG 1 -0.789 6.083 -3.803 0.00 0.00 +0.159 HD ATOM 42 H LIG 1 -0.353 4.633 -4.483 0.00 0.00 +0.159 HD ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 18