REMARK Name = BDB006211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.497 0.773 0.238 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.574 0.028 -0.523 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.339 0.456 -0.075 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.127 0.276 -0.240 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.668 1.220 0.789 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.636 1.880 1.511 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.714 2.710 2.401 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.589 1.370 0.936 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.876 1.562 1.171 0.00 0.00 -0.161 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.424 -1.193 0.031 0.00 0.00 -0.019 A ATOM 11 C LIG 1 1.804 -2.077 -1.012 0.00 0.00 -0.044 A ATOM 12 C LIG 1 1.942 -1.630 -2.443 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.091 -3.421 -0.710 0.00 0.00 +0.023 A ATOM 14 C LIG 1 1.989 -3.898 0.595 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.336 -5.549 0.931 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.607 -3.048 1.622 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.329 -1.709 1.344 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 3.069 1.430 0.982 0.00 0.00 +0.040 A ATOM 19 C LIG 1 4.010 0.893 0.087 0.00 0.00 +0.036 A ATOM 20 C LIG 1 5.390 1.084 0.274 0.00 0.00 +0.040 A ATOM 21 C LIG 1 5.856 1.796 1.377 0.00 0.00 +0.033 A ATOM 22 C LIG 1 4.938 2.337 2.265 0.00 0.00 +0.043 A ATOM 23 CL LIG 1 5.501 3.229 3.626 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 3.563 2.164 2.070 0.00 0.00 +0.043 A BRANCH 20 25 ATOM 25 C LIG 1 6.386 0.517 -0.668 0.00 0.00 +0.242 C ATOM 26 O LIG 1 7.520 0.233 -0.309 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 6.001 0.368 -1.972 0.00 0.00 -0.325 N ATOM 28 H LIG 1 5.240 0.910 -2.358 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 6.750 0.122 -2.610 0.00 0.00 +0.145 HD ENDBRANCH 20 25 ENDBRANCH 5 18 BRANCH 1 31 ATOM 30 C LIG 1 -4.754 0.765 1.169 0.00 0.00 +0.145 A ATOM 31 C LIG 1 -3.894 0.911 0.074 0.00 0.00 +0.107 A ATOM 32 C LIG 1 -4.408 1.285 -1.173 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -5.784 1.462 -1.334 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.645 1.273 -0.254 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.133 0.922 0.996 0.00 0.00 +0.048 A BRANCH 30 37 ATOM 36 C LIG 1 -4.357 1.369 3.357 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -4.280 0.330 2.379 0.00 0.00 -0.493 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.880 -1.094 -1.486 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -2.008 -0.628 -2.933 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -3.040 -1.996 -1.068 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6