REMARK Name = BDB021005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.545 1.011 0.805 0.00 0.00 -0.283 N ATOM 2 C LIG 1 0.779 0.547 0.557 0.00 0.00 +0.038 A ATOM 3 C LIG 1 1.915 1.283 0.955 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.214 0.818 0.662 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.430 -0.393 -0.009 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.305 -1.129 -0.389 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.780 2.596 1.676 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.407 2.731 2.302 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.012 -0.666 -0.115 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -0.650 2.404 1.260 0.00 0.00 +0.113 C ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -6.388 2.921 -2.558 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.001 2.950 -1.969 0.00 0.00 +0.213 C ATOM 13 N LIG 1 -4.638 1.894 -1.141 0.00 0.00 -0.294 N ATOM 14 C LIG 1 -3.321 1.996 -0.512 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -2.892 0.710 0.094 0.00 0.00 +0.078 A ATOM 16 N LIG 1 -3.709 -0.397 0.171 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.992 -1.426 0.717 0.00 0.00 +0.115 A ATOM 18 N LIG 1 -1.776 -1.021 1.013 0.00 0.00 -0.217 NA ATOM 19 C LIG 1 -5.061 -0.403 -0.340 0.00 0.00 +0.142 C ATOM 20 C LIG 1 -1.692 0.293 0.637 0.00 0.00 +0.149 A ATOM 21 C LIG 1 -5.604 1.014 -0.483 0.00 0.00 +0.129 C ATOM 22 O LIG 1 -4.237 3.879 -2.233 0.00 0.00 -0.276 OA BRANCH 17 23 ATOM 23 C LIG 1 -3.385 -2.910 0.996 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -4.521 -3.620 0.318 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -4.635 -3.233 1.767 0.00 0.00 +0.012 C ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 5 26 ATOM 26 C LIG 1 4.790 -0.872 -0.301 0.00 0.00 -0.018 A ATOM 27 C LIG 1 5.210 -2.148 0.108 0.00 0.00 +0.009 A ATOM 28 C LIG 1 6.503 -2.605 -0.170 0.00 0.00 +0.013 A ATOM 29 C LIG 1 7.400 -1.796 -0.875 0.00 0.00 +0.037 A ATOM 30 C LIG 1 7.002 -0.518 -1.278 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.708 -0.065 -0.994 0.00 0.00 +0.009 A BRANCH 29 32 ATOM 32 C LIG 1 8.762 -2.326 -1.151 0.00 0.00 +0.242 C ATOM 33 O LIG 1 9.243 -3.244 -0.498 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 9.453 -1.777 -2.196 0.00 0.00 -0.325 N ATOM 35 H LIG 1 10.314 -2.248 -2.444 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 8.990 -1.251 -2.922 0.00 0.00 +0.145 HD ENDBRANCH 29 32 ENDBRANCH 5 26 TORSDOF 4