REMARK Name = BDB063531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.097 -3.151 1.065 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -1.064 -4.065 1.410 0.00 0.00 -0.342 N ATOM 3 H LIG 1 -1.029 -5.058 1.235 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -2.082 -3.396 2.039 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -1.672 -2.070 2.043 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -2.501 -1.100 2.623 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -3.720 -1.492 3.193 0.00 0.00 +0.123 A ATOM 8 C LIG 1 -4.105 -2.837 3.168 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.290 -3.823 2.590 0.00 0.00 +0.031 A ATOM 10 N LIG 1 -0.447 -1.935 1.437 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 3.897 -2.854 -0.629 0.00 0.00 +0.073 C ATOM 12 C LIG 1 2.705 -2.999 -1.581 0.00 0.00 +0.023 C ATOM 13 C LIG 1 1.366 -2.710 -0.904 0.00 0.00 +0.013 C ATOM 14 C LIG 1 1.173 -3.543 0.373 0.00 0.00 +0.055 C ATOM 15 C LIG 1 2.364 -3.390 1.329 0.00 0.00 +0.013 C ATOM 16 C LIG 1 3.692 -3.696 0.636 0.00 0.00 +0.023 C BRANCH 11 18 ATOM 17 C LIG 1 5.373 -1.004 0.102 0.00 0.00 +0.227 C ATOM 18 N LIG 1 4.130 -1.453 -0.298 0.00 0.00 -0.311 N ATOM 19 H LIG 1 3.328 -0.877 -0.068 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.377 -1.713 0.113 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 5.393 0.471 0.528 0.00 0.00 +0.177 C BRANCH 21 22 ATOM 22 N LIG 1 6.709 1.083 0.280 0.00 0.00 -0.304 NA ATOM 23 H LIG 1 7.420 0.420 0.605 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.935 1.310 -1.147 0.00 0.00 +0.116 C BRANCH 24 28 ATOM 25 C LIG 1 10.936 2.827 -1.799 0.00 0.00 +0.120 A ATOM 26 C LIG 1 9.922 3.681 -1.365 0.00 0.00 +0.046 A ATOM 27 C LIG 1 8.628 3.189 -1.157 0.00 0.00 +0.008 A ATOM 28 C LIG 1 8.329 1.839 -1.387 0.00 0.00 -0.033 A ATOM 29 C LIG 1 9.354 0.985 -1.808 0.00 0.00 +0.008 A ATOM 30 C LIG 1 10.644 1.479 -2.017 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 12.589 4.534 -1.801 0.00 0.00 +0.277 C ATOM 32 O LIG 1 12.236 3.178 -2.040 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 7 33 ATOM 33 O LIG 1 -4.447 -0.457 3.717 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.614 -0.752 4.492 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 -6.868 -0.876 3.622 0.00 0.00 +0.201 C BRANCH 35 36 ATOM 36 O LIG 1 -7.435 0.385 3.257 0.00 0.00 -0.374 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.673 1.179 2.345 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 C LIG 1 -6.398 0.520 0.985 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 O LIG 1 -7.562 -0.048 0.379 0.00 0.00 -0.375 OA BRANCH 39 40 ATOM 40 C LIG 1 -8.481 0.897 -0.163 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 C LIG 1 -8.064 1.365 -1.556 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 O LIG 1 -9.053 2.257 -2.070 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 -8.713 2.719 -3.380 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 C LIG 1 -9.844 3.612 -3.897 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 -9.543 4.187 -5.208 0.00 0.00 -0.328 NA ATOM 46 H LIG 1 -8.763 4.837 -5.121 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -10.340 4.746 -5.513 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 20