REMARK Name = BDB012054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.768 -1.922 -0.171 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.474 -1.773 0.152 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.842 -0.650 -0.257 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.448 0.363 -1.003 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.796 0.193 -1.319 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.462 -0.960 -0.899 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.743 1.568 -1.440 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.230 1.579 -2.432 0.00 0.00 -0.299 N ATOM 9 C LIG 1 0.633 2.901 -2.589 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.642 3.173 -3.556 0.00 0.00 +0.050 A ATOM 11 C LIG 1 2.172 2.170 -4.289 0.00 0.00 -0.046 A ATOM 12 C LIG 1 1.712 0.796 -4.105 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.239 2.395 -5.318 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.023 3.707 -1.784 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.760 0.535 -3.193 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -0.858 2.897 -1.050 0.00 0.00 +0.099 A BRANCH 16 17 ATOM 17 C LIG 1 -1.738 3.445 -0.036 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -2.343 4.683 -0.241 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -3.188 5.284 0.635 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.422 4.625 1.789 0.00 0.00 +0.214 A ATOM 21 C LIG 1 -2.856 3.399 2.102 0.00 0.00 +0.068 A ATOM 22 C LIG 1 -1.999 2.803 1.176 0.00 0.00 +0.017 A BRANCH 20 23 ATOM 23 O LIG 1 -4.264 5.169 2.739 0.00 0.00 -0.480 OA ATOM 24 C LIG 1 -4.770 6.447 2.366 0.00 0.00 +0.279 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -2.968 -4.165 0.874 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -3.475 -3.058 0.216 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.441 -3.165 -0.077 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -1.815 -4.338 1.250 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.092 -5.200 1.155 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -3.498 -6.597 1.327 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -6.358 -5.755 0.418 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -5.089 -5.136 0.048 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.702 -5.637 -0.757 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 0.526 -0.579 0.155 0.00 0.00 -0.040 C ATOM 35 C LIG 1 1.682 -0.486 0.469 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 3.062 -0.354 0.816 0.00 0.00 +0.026 A ATOM 37 C LIG 1 3.730 -1.409 1.440 0.00 0.00 +0.025 A ATOM 38 C LIG 1 5.088 -1.296 1.785 0.00 0.00 -0.014 A ATOM 39 C LIG 1 5.792 -0.104 1.497 0.00 0.00 +0.003 A ATOM 40 C LIG 1 7.154 -0.055 1.870 0.00 0.00 +0.046 A ATOM 41 N LIG 1 7.797 -1.082 2.482 0.00 0.00 -0.260 NA ATOM 42 C LIG 1 7.085 -2.196 2.741 0.00 0.00 +0.111 A ATOM 43 C LIG 1 7.999 1.160 1.608 0.00 0.00 +0.066 C ATOM 44 C LIG 1 5.093 0.951 0.864 0.00 0.00 +0.011 A ATOM 45 C LIG 1 5.752 -2.350 2.416 0.00 0.00 +0.028 A ATOM 46 C LIG 1 3.742 0.827 0.529 0.00 0.00 +0.017 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8