REMARK Name = BDB027453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.598 -1.118 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.919 0.035 -0.924 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -3.061 -0.754 -0.684 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.964 -2.145 -0.667 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.782 -2.770 -0.871 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.693 -1.996 -1.091 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.120 -3.034 -0.432 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.950 -4.263 0.240 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.029 -5.116 0.458 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.832 -6.276 1.103 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.298 -4.772 0.009 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.336 -5.598 0.210 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.501 -3.572 -0.662 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.419 -2.710 -0.880 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.991 0.219 -0.960 0.00 0.00 +0.053 C ATOM 16 C LIG 1 1.572 -0.064 -0.376 0.00 0.00 +0.129 C ATOM 17 N LIG 1 0.473 0.160 -1.349 0.00 0.00 -0.327 N ATOM 18 C LIG 1 0.844 0.273 -2.770 0.00 0.00 +0.105 C ATOM 19 C LIG 1 1.962 -0.688 -3.159 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.166 -0.688 -2.205 0.00 0.00 +0.027 C BRANCH 15 25 ATOM 21 C LIG 1 7.313 1.679 0.351 0.00 0.00 +0.149 C ATOM 22 N LIG 1 6.113 0.906 0.631 0.00 0.00 -0.277 N ATOM 23 N LIG 1 5.472 0.177 -0.413 0.00 0.00 -0.232 NA ATOM 24 H LIG 1 5.966 -0.710 -0.549 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 4.092 -0.139 0.112 0.00 0.00 +0.118 C ATOM 26 C LIG 1 4.019 0.646 1.394 0.00 0.00 +0.011 C ATOM 27 C LIG 1 5.202 1.224 1.603 0.00 0.00 +0.085 C ENDBRANCH 15 25 BRANCH 15 28 ATOM 28 N LIG 1 3.154 1.637 -1.410 0.00 0.00 -0.322 NA ATOM 29 H LIG 1 4.162 1.752 -1.591 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.000 2.249 -0.603 0.00 0.00 +0.119 HD ENDBRANCH 15 28 ENDBRANCH 1 17 BRANCH 2 31 ATOM 31 C LIG 1 -2.053 1.539 -0.943 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -1.683 2.138 0.326 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -2.460 2.214 1.448 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -1.684 2.905 2.368 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.254 3.122 3.635 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -3.495 2.639 3.878 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -4.137 1.988 2.881 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.460 3.246 1.825 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -3.701 1.729 1.630 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -0.506 2.789 0.589 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -1.601 3.795 4.661 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -0.595 3.817 4.547 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -1.968 3.540 5.570 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7