REMARK Name = BDB060316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.238 -0.904 -0.254 0.00 0.00 +0.218 A ATOM 2 N LIG 1 0.807 -2.088 -0.631 0.00 0.00 -0.246 N ATOM 3 H LIG 1 0.357 -2.952 -0.902 0.00 0.00 +0.192 HD ATOM 4 N LIG 1 2.147 -2.029 -0.615 0.00 0.00 -0.151 NA ATOM 5 C LIG 1 2.360 -0.765 -0.212 0.00 0.00 +0.184 A ATOM 6 N LIG 1 1.202 -0.058 0.011 0.00 0.00 -0.193 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.674 -0.175 -0.024 0.00 0.00 +0.039 A ATOM 8 C LIG 1 3.809 1.142 0.403 0.00 0.00 +0.122 A ATOM 9 N LIG 1 5.001 1.764 0.601 0.00 0.00 -0.263 NA ATOM 10 C LIG 1 6.111 1.035 0.362 0.00 0.00 +0.111 A ATOM 11 C LIG 1 6.088 -0.282 -0.065 0.00 0.00 +0.020 A ATOM 12 C LIG 1 4.851 -0.893 -0.260 0.00 0.00 +0.014 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 13 O LIG 1 -1.102 1.425 0.707 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -1.686 0.450 0.251 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -1.124 -0.728 -0.204 0.00 0.00 -0.251 N ATOM 16 H LIG 1 -1.726 -1.503 -0.436 0.00 0.00 +0.158 HD BRANCH 14 17 ATOM 17 C LIG 1 -3.175 0.478 0.208 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -3.860 1.114 1.250 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -5.255 1.154 1.249 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.967 0.569 0.202 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.288 -0.047 -0.850 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.892 -0.091 -0.852 0.00 0.00 +0.013 A ENDBRANCH 14 17 ENDBRANCH 1 15 TORSDOF 3