REMARK Name = BDB030500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.046 0.047 0.121 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.942 0.072 -0.944 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.692 -0.652 -2.048 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.066 0.886 -0.844 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.261 1.649 0.250 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.355 1.550 1.233 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.259 0.779 1.228 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.065 -0.824 0.053 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.483 -0.746 -0.872 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.025 -0.680 1.145 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.134 -0.976 0.976 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.251 -0.732 2.130 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.058 -1.706 2.248 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.183 -1.682 0.976 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.016 -1.342 -0.281 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.488 -1.704 -0.119 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 4.544 -3.032 2.482 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.778 -3.620 2.593 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.846 0.229 0.517 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.402 1.794 2.327 0.00 0.00 -0.328 N ATOM 21 H LIG 1 6.420 2.008 2.414 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.011 2.055 3.093 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.834 0.736 1.573 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.954 0.269 1.754 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 -3.020 0.974 -1.897 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.893 2.130 -1.979 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.123 3.470 -2.154 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -4.234 3.890 -3.137 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.455 2.388 -3.404 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -3.612 -0.333 -2.256 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 C LIG 1 -4.600 -0.845 -1.248 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.944 -0.548 -1.309 0.00 0.00 +0.119 A ATOM 33 N LIG 1 -6.858 -0.995 -0.424 0.00 0.00 -0.232 NA ATOM 34 C LIG 1 -6.407 -1.773 0.592 0.00 0.00 +0.234 A ATOM 35 N LIG 1 -5.105 -2.130 0.726 0.00 0.00 -0.232 NA ATOM 36 C LIG 1 -4.237 -1.652 -0.190 0.00 0.00 +0.119 A BRANCH 34 37 ATOM 37 C LIG 1 -7.422 -2.315 1.609 0.00 0.00 +0.452 C ATOM 38 F LIG 1 -7.886 -3.560 1.285 0.00 0.00 -0.163 F ATOM 39 F LIG 1 -6.918 -2.432 2.876 0.00 0.00 -0.163 F ATOM 40 F LIG 1 -8.538 -1.534 1.742 0.00 0.00 -0.163 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 11