REMARK Name = BDB030495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.605 1.539 0.333 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.454 1.097 1.121 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.227 0.254 2.144 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.735 1.555 0.827 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.930 2.442 -0.171 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.850 2.830 -0.862 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.410 2.417 -0.668 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.911 1.121 0.648 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.921 0.120 0.873 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.937 1.455 -0.333 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.688 -0.826 -0.714 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.543 -1.440 -0.015 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.176 -0.773 -0.277 0.00 0.00 +0.133 C ATOM 14 C LIG 1 4.250 0.736 0.028 0.00 0.00 +0.037 C ATOM 15 C LIG 1 5.431 1.359 -0.730 0.00 0.00 +0.023 C ATOM 16 C LIG 1 6.738 0.617 -0.436 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.171 -1.385 0.538 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.171 -2.338 0.332 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.673 -1.096 -2.173 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 8.036 -3.073 -1.738 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.279 -2.592 -0.878 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.191 -4.071 -1.792 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 6.983 -2.569 -2.451 0.00 0.00 +0.225 C ATOM 24 O LIG 1 6.370 -3.251 -3.264 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 -2.866 1.152 1.585 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -4.070 1.958 1.595 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.959 1.746 2.850 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -5.201 3.269 2.842 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -3.841 3.400 2.129 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -3.036 -0.314 1.683 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 C LIG 1 -3.970 -0.885 0.637 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.145 -1.535 1.021 0.00 0.00 +0.132 A ATOM 33 F LIG 1 -5.452 -1.646 2.322 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.025 -2.084 0.087 0.00 0.00 +0.084 A ATOM 35 C LIG 1 -5.732 -1.998 -1.271 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -4.561 -1.349 -1.673 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -3.683 -0.803 -0.732 0.00 0.00 +0.011 A BRANCH 35 38 ATOM 38 O LIG 1 -6.496 -2.483 -2.295 0.00 0.00 -0.434 OA BRANCH 38 39 ATOM 39 C LIG 1 -7.559 -3.352 -1.944 0.00 0.00 +0.541 C ATOM 40 F LIG 1 -8.540 -2.638 -1.339 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -8.085 -3.834 -3.099 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 12