REMARK Name = BDB030541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.880 0.340 0.272 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.066 -0.484 -0.339 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.154 -1.767 0.054 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.915 0.064 -1.299 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -0.797 1.373 -1.620 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.156 2.083 -1.000 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.003 1.632 -0.069 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.773 -0.233 1.200 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.266 -0.882 1.798 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.643 0.664 1.959 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.284 -0.327 -0.250 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 6.175 -0.808 1.129 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.717 -0.799 1.634 0.00 0.00 +0.133 C ATOM 14 C LIG 1 4.104 0.601 1.484 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.289 1.099 0.044 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.759 1.039 -0.383 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 4.695 -1.188 3.011 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.902 -2.138 3.038 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.641 -0.463 -0.814 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 9.492 -0.332 0.792 0.00 0.00 -0.328 N ATOM 21 H LIG 1 9.213 -1.236 1.146 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 10.127 0.222 1.353 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.707 0.362 -0.087 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.874 1.567 -0.250 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -1.885 -0.703 -1.986 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -2.071 -2.142 -1.740 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -1.082 -3.152 -2.262 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -2.458 -3.091 -2.845 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.005 0.039 -2.575 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 -4.126 0.267 -1.578 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -4.140 1.406 -0.765 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.167 1.616 0.164 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -6.211 0.690 0.309 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.185 -0.455 -0.512 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.160 -0.664 -1.439 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 -7.364 0.867 1.312 0.00 0.00 +0.282 C BRANCH 36 37 ATOM 37 C LIG 1 -7.181 1.988 2.343 0.00 0.00 +0.431 C ATOM 38 F LIG 1 -8.178 2.025 3.255 0.00 0.00 -0.167 F ATOM 39 F LIG 1 -7.094 3.219 1.794 0.00 0.00 -0.167 F ATOM 40 F LIG 1 -6.035 1.790 3.051 0.00 0.00 -0.167 F ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 -8.672 1.232 0.596 0.00 0.00 +0.431 C ATOM 42 F LIG 1 -9.715 1.352 1.450 0.00 0.00 -0.167 F ATOM 43 F LIG 1 -8.576 2.401 -0.080 0.00 0.00 -0.167 F ATOM 44 F LIG 1 -9.032 0.288 -0.312 0.00 0.00 -0.167 F ENDBRANCH 36 41 BRANCH 36 45 ATOM 45 O LIG 1 -7.476 -0.415 2.013 0.00 0.00 -0.369 OA ATOM 46 H LIG 1 -6.597 -0.605 2.393 0.00 0.00 +0.211 HD ENDBRANCH 36 45 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 14