REMARK Name = BDB064583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.102 -0.705 -1.732 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.520 -0.984 -2.930 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.299 -0.434 -3.755 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.078 -1.479 -0.777 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.825 0.416 -0.359 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -1.528 0.858 -0.445 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.757 0.692 -1.676 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.311 1.778 -1.592 0.00 0.00 +0.065 C ATOM 9 C LIG 1 0.590 1.859 -0.092 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -0.803 1.677 0.516 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.389 -0.102 -1.330 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 1.178 3.107 0.229 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 1.436 3.078 1.166 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.581 0.592 0.984 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -6.424 2.864 -0.083 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -5.111 2.476 0.542 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.899 1.118 0.607 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -5.395 0.559 -0.079 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -4.311 3.311 0.951 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.695 -0.725 1.815 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -4.384 -1.867 1.044 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.513 -0.448 3.097 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -2.300 -1.209 2.252 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.252 -2.229 -3.149 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 0.846 -2.763 -4.529 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.362 -2.054 -5.410 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 1.106 -4.083 -4.765 0.00 0.00 -0.328 N ATOM 28 H LIG 1 0.750 -4.451 -5.639 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 1.200 -4.740 -4.001 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.777 -2.020 -3.121 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.292 -1.409 -1.838 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.829 -0.117 -1.834 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.254 0.474 -0.639 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.158 -0.207 0.585 0.00 0.00 -0.015 A ATOM 35 C LIG 1 3.642 -1.513 0.563 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.216 -2.108 -0.629 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 4.554 0.435 1.851 0.00 0.00 +0.017 A ATOM 38 C LIG 1 5.782 1.099 1.999 0.00 0.00 +0.131 A ATOM 39 F LIG 1 6.652 1.152 0.978 0.00 0.00 -0.205 F ATOM 40 C LIG 1 6.146 1.714 3.197 0.00 0.00 +0.039 A ATOM 41 C LIG 1 5.280 1.678 4.286 0.00 0.00 +0.003 A ATOM 42 C LIG 1 4.054 1.028 4.171 0.00 0.00 +0.001 A ATOM 43 C LIG 1 3.695 0.414 2.966 0.00 0.00 +0.011 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10