REMARK Name = BDB001597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.174 -0.159 -1.180 0.00 0.00 +0.163 C ATOM 2 C LIG 1 3.297 -1.500 -1.954 0.00 0.00 +0.032 C ATOM 3 C LIG 1 2.063 -2.404 -1.803 0.00 0.00 +0.008 C ATOM 4 C LIG 1 0.918 -2.022 -2.744 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.731 -0.520 -2.974 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.632 -0.227 -3.625 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.073 1.089 -2.992 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.519 0.989 -1.573 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.735 0.262 -1.748 0.00 0.00 -0.285 N ATOM 10 C LIG 1 1.769 0.441 -0.864 0.00 0.00 +0.237 C ATOM 11 O LIG 1 1.631 1.193 0.112 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.817 -0.868 1.135 0.00 0.00 +0.230 C ATOM 13 N LIG 1 3.973 -0.026 0.051 0.00 0.00 -0.302 N ATOM 14 H LIG 1 4.116 0.941 0.319 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.167 -1.909 1.081 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 4.470 -0.370 2.456 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 4.434 -1.465 3.446 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 3.611 -2.043 3.239 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 4.278 -1.078 4.374 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 6.553 0.649 3.535 0.00 0.00 +0.006 C ATOM 21 C LIG 1 5.918 0.102 2.262 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -1.500 0.241 -0.646 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -2.509 1.040 -0.151 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -2.458 2.043 -0.258 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.430 -0.965 -0.423 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.536 0.519 0.736 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -4.787 0.071 -0.017 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -5.138 0.582 -1.279 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.303 0.158 -1.922 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.137 -0.777 -1.314 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.809 -1.290 -0.062 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.645 -0.868 0.583 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -3.795 1.546 1.834 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -2.994 1.523 2.990 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -3.171 2.468 4.003 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.144 3.455 3.872 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.936 3.503 2.727 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.760 2.560 1.712 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 4.609 -2.263 -1.662 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 4.964 -3.159 -2.776 0.00 0.00 +0.063 C ATOM 41 N LIG 1 5.239 -3.840 -3.675 0.00 0.00 -0.197 NA ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10