REMARK Name = BDB004798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.526 1.883 0.651 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.749 1.287 0.672 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.717 1.592 -0.298 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.400 2.504 -1.304 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.136 3.095 -1.347 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.820 2.784 -0.382 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.972 0.954 -0.181 0.00 0.00 -0.281 N ATOM 8 H LIG 1 3.068 0.326 0.605 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.033 1.029 -1.066 0.00 0.00 +0.250 C ATOM 10 O LIG 1 4.050 1.599 -2.149 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 5.255 0.300 -0.649 0.00 0.00 +0.055 A ATOM 12 C LIG 1 6.059 -0.271 -1.625 0.00 0.00 +0.124 A ATOM 13 N LIG 1 7.195 -0.964 -1.357 0.00 0.00 -0.250 NA ATOM 14 C LIG 1 7.577 -1.087 -0.053 0.00 0.00 +0.144 A ATOM 15 C LIG 1 6.834 -0.510 0.982 0.00 0.00 +0.033 A ATOM 16 C LIG 1 5.662 0.188 0.681 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 C LIG 1 8.868 -1.827 0.284 0.00 0.00 +0.434 C ATOM 18 F LIG 1 9.930 -0.984 0.433 0.00 0.00 -0.164 F ATOM 19 F LIG 1 9.242 -2.750 -0.645 0.00 0.00 -0.164 F ATOM 20 F LIG 1 8.780 -2.511 1.465 0.00 0.00 -0.164 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -1.057 1.477 3.108 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -1.603 1.550 1.676 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 N LIG 1 -2.205 0.251 1.358 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -1.523 -0.367 0.927 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.369 0.246 0.560 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.966 -0.989 0.219 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -5.115 -0.934 -0.594 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.715 -2.157 -0.961 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -5.198 -3.390 -0.517 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -4.079 -3.433 0.298 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -5.613 0.258 -0.992 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -4.989 1.367 -0.579 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -3.469 -2.241 0.664 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -3.898 1.418 0.180 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -6.930 -2.247 -1.830 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -7.481 -3.320 -2.055 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -7.423 -1.102 -2.381 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -7.033 -0.198 -2.129 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -8.279 -1.148 -2.914 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7