REMARK Name = BDB039134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.754 0.503 -3.014 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.052 -0.228 -2.072 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.756 0.293 -1.654 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.922 -0.665 -0.843 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.401 -1.941 -0.470 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.595 -2.821 0.264 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.310 -2.460 0.680 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.851 -1.185 0.331 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.322 -0.491 0.572 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.236 0.726 -0.090 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.950 0.863 -0.647 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.771 -2.384 -0.921 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.626 -0.305 -0.418 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.690 -1.195 -1.187 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.293 1.465 -3.619 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.333 1.758 -0.153 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.264 2.701 1.056 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.468 3.658 1.095 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.997 4.026 -0.297 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -1.904 3.961 -1.355 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.292 2.562 -1.471 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -3.595 3.055 1.905 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.867 1.870 2.004 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.344 3.989 2.521 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.035 3.483 2.997 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.771 0.763 -4.176 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.020 0.037 -3.203 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.457 -0.953 1.377 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.050 -1.295 2.816 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.218 -2.086 0.661 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.538 -2.442 1.308 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -3.702 -3.675 1.956 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -4.919 -3.991 2.555 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -5.058 -5.172 3.173 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -5.977 -3.093 2.516 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -7.146 -3.399 3.096 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -5.833 -1.867 1.876 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.616 -1.542 1.272 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7