REMARK Name = BDB022314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.472 0.930 0.385 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.034 0.619 0.157 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.922 1.655 0.161 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.276 1.326 -0.016 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.684 0.004 -0.222 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.754 -1.028 -0.281 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -0.495 3.012 0.318 0.00 0.00 -0.308 N ATOM 8 C LIG 1 0.848 3.337 0.429 0.00 0.00 +0.254 A ATOM 9 O LIG 1 1.287 4.482 0.527 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.404 -0.702 -0.090 0.00 0.00 +0.035 A ATOM 11 C LIG 1 1.814 2.223 0.467 0.00 0.00 +0.093 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 2.371 -0.120 0.494 0.00 0.00 -0.334 N ATOM 13 H LIG 1 1.980 -1.013 0.788 0.00 0.00 +0.147 HD BRANCH 12 15 ATOM 14 C LIG 1 4.010 0.211 2.302 0.00 0.00 +0.036 C ATOM 15 C LIG 1 3.807 -0.070 0.813 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 C LIG 1 4.470 -1.410 0.472 0.00 0.00 +0.149 A ATOM 17 N LIG 1 3.755 -2.542 0.690 0.00 0.00 -0.238 NA ATOM 18 C LIG 1 4.370 -3.703 0.395 0.00 0.00 +0.114 A ATOM 19 C LIG 1 5.653 -3.781 -0.091 0.00 0.00 +0.039 A ATOM 20 C LIG 1 6.298 -2.580 -0.265 0.00 0.00 +0.114 A ATOM 21 N LIG 1 5.739 -1.387 0.012 0.00 0.00 -0.238 NA ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 N LIG 1 -2.108 -2.377 -0.468 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -1.371 -2.916 -0.921 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.305 -3.081 -0.201 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -3.686 -4.196 -0.973 0.00 0.00 +0.110 A ATOM 26 C LIG 1 -4.896 -4.812 -0.681 0.00 0.00 +0.148 A ATOM 27 CL LIG 1 -5.487 -6.184 -1.540 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 -5.741 -4.413 0.297 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 -5.360 -3.348 1.024 0.00 0.00 +0.114 A ATOM 30 C LIG 1 -4.176 -2.661 0.812 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 C LIG 1 -2.853 -4.685 -2.024 0.00 0.00 +0.104 C ATOM 32 N LIG 1 -2.130 -5.057 -2.853 0.00 0.00 -0.191 NA ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 7 33 ATOM 33 C LIG 1 -1.444 4.121 0.295 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 -1.780 4.519 -1.117 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.929 5.518 -1.860 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.311 5.901 -1.407 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 8