REMARK Name = BDB020172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.233 1.442 -0.384 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.836 2.692 -0.570 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.949 3.078 0.192 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.438 2.189 1.164 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.863 0.922 1.354 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.757 0.558 0.569 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.569 4.392 -0.017 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.802 4.582 -0.642 0.00 0.00 +0.081 A ATOM 9 C LIG 1 -4.274 5.899 -0.768 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -3.518 6.962 -0.289 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.307 6.678 0.309 0.00 0.00 +0.111 A ATOM 12 N LIG 1 -1.823 5.426 0.455 0.00 0.00 -0.254 NA BRANCH 8 13 ATOM 13 C LIG 1 -4.604 3.427 -1.161 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -5.091 2.633 -0.166 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -5.703 3.819 -1.872 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.910 2.609 -1.998 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.785 0.136 -0.740 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.676 -0.261 0.184 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.937 1.087 -1.238 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.109 1.645 -2.317 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.946 -0.365 -1.454 0.00 0.00 +0.125 C BRANCH 21 25 ATOM 22 C LIG 1 4.653 -5.035 -2.352 0.00 0.00 +0.044 C ATOM 23 C LIG 1 4.037 -4.021 -1.436 0.00 0.00 -0.047 A ATOM 24 C LIG 1 3.821 -2.710 -1.868 0.00 0.00 +0.028 A ATOM 25 C LIG 1 3.217 -1.798 -1.001 0.00 0.00 +0.062 A ATOM 26 N LIG 1 2.819 -2.143 0.258 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 3.014 -3.421 0.642 0.00 0.00 +0.111 A ATOM 28 C LIG 1 3.608 -4.383 -0.159 0.00 0.00 +0.023 A ENDBRANCH 21 25 BRANCH 21 29 ATOM 29 C LIG 1 4.095 0.592 -1.226 0.00 0.00 +0.015 C ATOM 30 C LIG 1 4.728 0.776 0.135 0.00 0.00 +0.006 C ATOM 31 C LIG 1 5.536 0.192 -0.991 0.00 0.00 +0.006 C ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 32 ATOM 32 C LIG 1 -2.415 -0.018 2.407 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -2.726 -1.323 1.862 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -1.948 -2.480 2.002 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -0.846 -2.663 2.636 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -0.553 -1.798 3.086 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -2.635 -3.445 1.260 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -2.100 -4.756 0.992 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.744 -2.877 0.653 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -3.807 -1.592 1.025 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8