REMARK Name = BDB060312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.143 0.264 -0.245 0.00 0.00 +0.218 A ATOM 2 N LIG 1 1.522 1.526 -0.605 0.00 0.00 -0.246 N ATOM 3 H LIG 1 0.917 2.303 -0.857 0.00 0.00 +0.192 HD ATOM 4 N LIG 1 2.859 1.657 -0.597 0.00 0.00 -0.151 NA ATOM 5 C LIG 1 3.253 0.430 -0.221 0.00 0.00 +0.183 A ATOM 6 N LIG 1 2.212 -0.451 0.003 0.00 0.00 -0.193 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.649 0.038 -0.057 0.00 0.00 +0.024 A ATOM 8 C LIG 1 4.976 -1.261 0.339 0.00 0.00 +0.031 A ATOM 9 C LIG 1 6.313 -1.590 0.482 0.00 0.00 +0.111 A ATOM 10 N LIG 1 7.327 -0.727 0.263 0.00 0.00 -0.263 NA ATOM 11 C LIG 1 6.989 0.523 -0.119 0.00 0.00 +0.111 A ATOM 12 C LIG 1 5.683 0.948 -0.290 0.00 0.00 +0.031 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 13 O LIG 1 -1.106 1.812 -0.793 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -1.221 0.640 -0.439 0.00 0.00 +0.222 C ATOM 15 N LIG 1 -0.150 -0.181 -0.158 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -0.270 -1.146 0.119 0.00 0.00 +0.158 HD BRANCH 14 17 ATOM 17 C LIG 1 -2.572 -0.057 -0.278 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -3.719 0.831 -0.770 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -5.069 0.114 -0.700 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -5.181 -0.863 0.471 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.257 -0.483 1.618 0.00 0.00 +0.001 C ATOM 22 C LIG 1 -2.789 -0.492 1.184 0.00 0.00 +0.013 C ENDBRANCH 14 17 ENDBRANCH 1 15 TORSDOF 3