REMARK Name = BDB020161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.988 -0.672 -0.293 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.636 -0.465 -0.003 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.235 0.677 0.700 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.184 1.632 1.080 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.543 1.448 0.780 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.935 0.284 0.099 0.00 0.00 +0.013 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.999 -3.686 -3.661 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.302 -3.176 -2.505 0.00 0.00 -0.273 N ATOM 9 N LIG 1 -2.724 -4.037 -1.650 0.00 0.00 -0.167 NA ATOM 10 C LIG 1 -2.165 -3.252 -0.705 0.00 0.00 +0.173 A ATOM 11 C LIG 1 -2.401 -1.873 -0.991 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -3.143 -1.869 -2.152 0.00 0.00 +0.117 A BRANCH 10 13 ATOM 13 C LIG 1 -1.414 -3.808 0.476 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -1.476 -5.161 0.583 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.089 -3.483 0.428 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.880 -3.305 1.653 0.00 0.00 -0.164 F ENDBRANCH 10 13 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 1.194 0.921 1.023 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.948 -0.196 1.304 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.520 -1.109 1.349 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.628 2.066 1.047 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.376 -0.116 1.541 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.163 -0.177 0.240 0.00 0.00 -0.025 A ATOM 23 C LIG 1 3.785 -1.010 -0.828 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.529 -1.045 -2.013 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 3.981 -2.098 -3.270 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.668 -0.247 -2.146 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 6.635 -0.240 -3.578 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 6.057 0.584 -1.093 0.00 0.00 +0.022 A ATOM 29 C LIG 1 5.312 0.618 0.089 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.745 -1.176 2.553 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.683 -2.660 2.261 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.012 -2.003 2.515 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 33 ATOM 33 C LIG 1 -3.569 2.476 1.205 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -3.279 3.793 0.663 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -3.879 4.924 1.145 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -4.387 5.169 2.291 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -4.256 4.373 2.910 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -3.922 5.897 0.193 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 -3.173 5.435 -0.936 0.00 0.00 +0.251 C ATOM 40 C LIG 1 -3.128 3.929 -0.775 0.00 0.00 +0.151 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8