REMARK Name = BDB021006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 -0.733 -1.376 0.00 0.00 +0.014 A ATOM 2 C LIG 1 1.612 -0.636 -0.671 0.00 0.00 +0.029 A ATOM 3 C LIG 1 2.791 -0.513 -1.422 0.00 0.00 +0.161 A ATOM 4 N LIG 1 3.982 -0.406 -0.835 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 4.082 -0.403 0.516 0.00 0.00 +0.085 A ATOM 6 C LIG 1 2.988 -0.550 1.355 0.00 0.00 +0.044 A ATOM 7 N LIG 1 2.775 -0.492 -2.754 0.00 0.00 -0.236 NA ATOM 8 C LIG 1 1.599 -0.596 -3.403 0.00 0.00 +0.114 A ATOM 9 C LIG 1 1.738 -0.652 0.737 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.386 -0.718 -2.768 0.00 0.00 +0.030 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -5.758 4.184 -2.942 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.253 3.142 -2.080 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.891 2.381 -1.908 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -3.947 2.741 -2.209 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -3.572 1.713 -1.355 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -2.180 1.277 -1.475 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -1.956 -0.005 -0.756 0.00 0.00 +0.064 A ATOM 18 N LIG 1 -2.887 -0.558 0.088 0.00 0.00 -0.328 N ATOM 19 C LIG 1 -2.371 -1.706 0.613 0.00 0.00 +0.114 A ATOM 20 N LIG 1 -1.151 -1.915 0.173 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 -4.194 0.013 0.327 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -0.882 -0.874 -0.684 0.00 0.00 +0.095 A ATOM 23 C LIG 1 -4.204 1.491 -0.047 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -3.181 3.246 -3.024 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -3.089 -2.656 1.612 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -2.947 -4.144 1.422 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.259 -3.475 1.133 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.447 -0.270 0.987 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.899 0.616 1.943 0.00 0.00 +0.118 A ATOM 30 N LIG 1 7.249 0.430 2.025 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.174 1.135 2.880 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.712 -0.516 1.190 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 6.620 -0.904 0.523 0.00 0.00 +0.144 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 C LIG 1 3.101 -0.608 2.847 0.00 0.00 +0.374 C ATOM 35 F LIG 1 1.994 -1.139 3.447 0.00 0.00 -0.204 F ATOM 36 F LIG 1 3.249 0.625 3.409 0.00 0.00 -0.204 F ENDBRANCH 6 34 TORSDOF 4