REMARK Name = BDB027314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 -0.261 0.136 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.483 -1.052 -0.560 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.044 -2.325 -0.950 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.178 -2.854 -0.705 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.044 -2.095 -0.005 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.710 -0.812 0.427 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.362 -2.683 0.245 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.500 -3.919 0.893 0.00 0.00 +0.134 A ATOM 9 F LIG 1 -2.418 -4.578 1.337 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.749 -4.490 1.131 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -5.894 -3.821 0.716 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -7.442 -4.513 1.005 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.796 -2.590 0.071 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -4.538 -2.025 -0.163 0.00 0.00 +0.014 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.787 -0.683 -0.882 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.740 -0.614 0.246 0.00 0.00 +0.129 C ATOM 17 C LIG 1 4.076 0.103 -0.144 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.436 -0.269 -1.596 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.337 0.088 -2.609 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.949 0.254 -1.989 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.871 1.589 -0.087 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 4.728 2.063 -0.373 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.774 1.827 0.908 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 5.239 -0.231 0.844 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.654 -1.706 0.935 0.00 0.00 +0.371 C ATOM 26 F LIG 1 4.694 -2.450 1.532 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.742 -1.784 1.752 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 4.888 0.288 2.150 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.490 -0.136 2.794 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.144 1.137 0.625 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.814 4.292 0.349 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.713 3.552 -0.114 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -2.077 3.493 -1.338 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -1.110 2.614 -1.171 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.091 2.109 0.102 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.104 2.707 0.800 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -2.447 2.515 2.084 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -3.502 3.286 2.418 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.189 4.152 1.641 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -4.527 5.175 -0.450 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.014 5.874 0.095 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -4.010 5.487 -1.265 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9