REMARK Name = BDB020019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.662 0.318 0.653 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.295 0.215 0.369 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.443 1.363 0.060 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.184 2.617 0.068 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.552 2.735 0.353 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.286 1.572 0.633 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 3.374 -2.832 0.787 0.00 0.00 -0.271 N ATOM 8 N LIG 1 3.761 -2.413 2.004 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 3.195 -1.195 2.140 0.00 0.00 +0.173 A ATOM 10 C LIG 1 2.429 -0.866 0.981 0.00 0.00 +0.032 A ATOM 11 C LIG 1 2.561 -1.949 0.140 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 3.366 -0.346 3.370 0.00 0.00 +0.437 C ATOM 13 F LIG 1 4.085 0.783 3.108 0.00 0.00 -0.164 F ATOM 14 F LIG 1 4.001 -0.980 4.392 0.00 0.00 -0.164 F ATOM 15 F LIG 1 2.168 0.075 3.865 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 5.203 -4.039 -0.337 0.00 0.00 +0.029 C ATOM 17 C LIG 1 3.825 -4.119 0.293 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.898 1.312 -0.251 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.369 0.144 -0.807 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -1.738 -0.606 -1.046 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.600 2.294 -0.040 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.777 -0.049 -1.099 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -4.532 -0.591 0.105 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -3.972 -1.535 0.981 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -4.702 -2.012 2.068 0.00 0.00 +0.142 A ATOM 26 F LIG 1 -4.130 -2.918 2.875 0.00 0.00 -0.204 F ATOM 27 C LIG 1 -5.997 -1.563 2.307 0.00 0.00 +0.076 A ATOM 28 CL LIG 1 -6.902 -2.155 3.646 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 -6.571 -0.625 1.451 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -5.843 -0.144 0.358 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -3.884 -0.898 -2.346 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -3.511 -2.364 -2.389 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -4.944 -1.950 -2.585 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 2.228 4.090 0.324 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 2.885 4.313 -0.953 0.00 0.00 -0.322 N ATOM 36 C LIG 1 4.221 4.032 -1.187 0.00 0.00 +0.166 A ATOM 37 N LIG 1 5.164 3.629 -0.418 0.00 0.00 -0.277 NA ATOM 38 H LIG 1 4.833 3.521 0.538 0.00 0.00 +0.189 HD ATOM 39 S LIG 1 4.589 4.325 -2.909 0.00 0.00 -0.059 S ATOM 40 C LIG 1 2.941 4.815 -3.208 0.00 0.00 +0.066 A ATOM 41 C LIG 1 2.209 4.743 -2.090 0.00 0.00 +0.095 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9