REMARK Name = BDB035915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.455 0.384 -0.064 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.219 -1.007 0.357 0.00 0.00 +0.124 C ATOM 3 C LIG 1 -1.102 -1.080 1.439 0.00 0.00 +0.076 C ATOM 4 N LIG 1 0.189 -0.632 0.864 0.00 0.00 -0.292 NA ATOM 5 C LIG 1 0.065 0.494 -0.078 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.277 1.268 -0.107 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.101 1.526 -1.769 0.00 0.00 +0.125 A ATOM 8 N LIG 1 -5.827 0.208 -1.644 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 -4.629 -0.119 -1.089 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -3.653 0.777 -0.636 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -3.995 2.126 -0.786 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -5.214 2.509 -1.352 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 13 C LIG 1 -8.266 -0.397 -2.848 0.00 0.00 +0.128 C ATOM 14 N LIG 1 -8.338 1.044 -2.838 0.00 0.00 -0.313 N ATOM 15 H LIG 1 -9.164 1.483 -3.222 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -7.410 1.951 -2.376 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -7.678 3.151 -2.471 0.00 0.00 -0.269 OA ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.486 -0.357 2.759 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -2.865 -0.710 3.305 0.00 0.00 +0.157 C BRANCH 19 20 ATOM 20 O LIG 1 -2.991 -2.118 3.428 0.00 0.00 -0.395 OA ATOM 21 H LIG 1 -3.852 -2.290 3.849 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 22 ATOM 22 C LIG 1 1.298 -0.532 1.808 0.00 0.00 +0.121 C BRANCH 22 23 ATOM 23 C LIG 1 2.651 -0.596 1.141 0.00 0.00 -0.015 A ATOM 24 C LIG 1 3.630 0.370 1.370 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.883 0.266 0.748 0.00 0.00 -0.014 A ATOM 26 C LIG 1 5.930 1.301 1.001 0.00 0.00 +0.116 C ATOM 27 C LIG 1 7.238 1.087 0.283 0.00 0.00 +0.172 C ATOM 28 C LIG 1 7.443 -0.120 -0.566 0.00 0.00 +0.102 C ATOM 29 C LIG 1 6.424 -0.987 -0.772 0.00 0.00 -0.010 C ATOM 30 C LIG 1 6.503 -2.177 -1.700 0.00 0.00 +0.046 C ATOM 31 O LIG 1 8.128 1.930 0.397 0.00 0.00 -0.292 OA ATOM 32 C LIG 1 5.121 -0.815 -0.091 0.00 0.00 +0.071 A ATOM 33 N LIG 1 4.191 -1.770 -0.311 0.00 0.00 -0.255 NA ATOM 34 C LIG 1 2.990 -1.644 0.299 0.00 0.00 +0.116 A BRANCH 28 35 ATOM 35 C LIG 1 8.841 -0.193 -1.092 0.00 0.00 +0.421 C ATOM 36 F LIG 1 9.775 -0.071 -0.111 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.089 0.769 -2.017 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.132 -1.376 -1.698 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8