REMARK Name = BDB005663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.567 -0.734 0.642 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.602 -1.324 -0.065 0.00 0.00 +0.096 A ATOM 3 C LIG 1 1.070 -2.551 -0.455 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.794 -3.416 -1.275 0.00 0.00 +0.061 A ATOM 5 C LIG 1 3.046 -2.975 -1.658 0.00 0.00 +0.112 A ATOM 6 N LIG 1 3.583 -1.797 -1.263 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -0.176 -2.747 0.073 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 2.896 -0.953 -0.448 0.00 0.00 +0.097 A ATOM 9 C LIG 1 -0.441 -1.670 0.773 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.910 -3.791 -2.546 0.00 0.00 +0.201 A ATOM 11 N LIG 1 3.644 -5.085 -2.788 0.00 0.00 -0.270 N ATOM 12 H LIG 1 2.928 -5.686 -2.422 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.615 -5.535 -3.599 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.718 -6.678 -4.012 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.467 -4.500 -3.877 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.970 -3.370 -3.156 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 3.608 0.250 -0.034 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.954 0.465 1.310 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.640 1.620 1.688 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.021 1.877 3.346 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 5.011 2.569 0.738 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.703 2.356 -0.604 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.015 1.201 -0.985 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -1.539 -1.454 1.553 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -2.808 -2.033 0.998 0.00 0.00 +0.132 C ATOM 26 C LIG 1 -3.254 -3.273 1.819 0.00 0.00 +0.187 C ATOM 27 O LIG 1 -3.459 -3.037 3.221 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -2.613 -2.013 3.752 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -1.304 -1.834 2.976 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 -3.912 -0.980 0.864 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -3.823 0.306 1.420 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.855 1.235 1.261 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.995 0.897 0.537 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.102 -0.369 -0.030 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.071 -1.297 0.129 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 0.483 0.647 1.086 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -0.971 5.072 -2.471 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.888 4.052 -1.337 0.00 0.00 -0.014 C ATOM 39 C LIG 1 0.470 4.137 -0.629 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.598 3.088 0.473 0.00 0.00 +0.005 C ATOM 41 C LIG 1 0.357 1.668 -0.062 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.010 1.589 -0.758 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.140 2.634 -1.865 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6