REMARK Name = BDB040335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.365 -1.495 -0.780 0.00 0.00 -0.029 A ATOM 2 C LIG 1 4.481 -2.625 0.073 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.400 -3.107 0.838 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.195 -2.421 0.736 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.887 -2.677 1.413 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.026 -1.615 0.909 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.712 -0.790 0.011 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.351 0.184 -0.623 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.081 -1.310 -0.089 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.133 -0.827 -0.848 0.00 0.00 +0.018 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 5.964 1.195 -0.919 0.00 0.00 +0.054 C ATOM 12 N LIG 1 6.458 -0.173 -0.735 0.00 0.00 -0.307 NA ATOM 13 H LIG 1 6.427 -0.439 0.247 0.00 0.00 +0.123 HD ATOM 14 C LIG 1 5.599 -1.041 -1.549 0.00 0.00 +0.084 C ATOM 15 C LIG 1 5.368 -0.209 -2.811 0.00 0.00 +0.025 C ATOM 16 C LIG 1 5.564 1.246 -2.391 0.00 0.00 +0.020 C BRANCH 11 18 ATOM 17 C LIG 1 6.544 3.651 -0.662 0.00 0.00 +0.005 C ATOM 18 C LIG 1 7.032 2.216 -0.524 0.00 0.00 +0.015 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -1.329 -1.480 1.322 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.142 -0.430 0.865 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.492 -0.256 1.260 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -4.011 -1.223 2.137 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.229 -2.276 2.610 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.899 -2.399 2.209 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -4.390 0.987 0.685 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -5.452 1.595 1.679 0.00 0.00 +0.087 C ATOM 27 C LIG 1 -4.378 2.607 2.131 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -3.654 2.230 3.211 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -4.828 3.854 2.388 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -3.695 2.401 0.764 0.00 0.00 +0.087 C BRANCH 25 31 ATOM 31 C LIG 1 -4.900 0.559 -0.709 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -5.915 1.454 -1.333 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.251 1.171 -1.462 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -7.947 -0.011 -1.030 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -7.810 2.245 -2.083 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -6.882 3.137 -2.330 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.689 2.637 -1.867 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 21 25 ENDBRANCH 6 19 BRANCH 3 38 ATOM 38 C LIG 1 3.534 -4.307 1.736 0.00 0.00 +0.418 C ATOM 39 F LIG 1 3.305 -3.998 3.042 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.761 -4.892 1.694 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.638 -5.284 1.425 0.00 0.00 -0.166 F ENDBRANCH 3 38 TORSDOF 7