REMARK Name = BDB041564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.975 1.068 -1.968 0.00 0.00 +0.061 A ATOM 2 N LIG 1 -1.696 1.161 -1.542 0.00 0.00 -0.235 NA ATOM 3 C LIG 1 -1.348 0.579 -0.383 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.286 -0.135 0.369 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.635 -0.232 -0.030 0.00 0.00 -0.031 A ATOM 6 C LIG 1 -3.955 0.404 -1.238 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.015 0.711 0.061 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.976 1.428 -0.610 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.972 2.038 -1.663 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.182 1.351 0.225 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.427 1.910 -0.001 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.431 1.705 0.956 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.134 0.944 2.114 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.861 0.379 2.331 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.891 0.603 1.359 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.465 0.159 1.311 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.554 -0.430 3.561 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.635 -0.670 4.348 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.033 -1.651 3.253 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.629 0.174 4.356 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.813 2.298 0.764 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.765 1.488 0.006 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.189 0.249 0.658 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.044 -0.616 -0.280 0.00 0.00 +0.000 C ATOM 25 C LIG 1 8.590 -1.845 0.442 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.241 -1.029 -1.525 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.143 -0.025 -1.878 0.00 0.00 +0.016 C ATOM 28 C LIG 1 6.511 1.387 -1.431 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.762 -1.054 0.832 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -6.088 -0.274 1.100 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.640 0.083 2.434 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.640 -0.967 2.386 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.885 -2.447 0.189 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -5.827 -3.438 0.778 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -6.026 -4.699 0.267 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.394 -5.286 -0.887 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.951 -5.295 1.065 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.311 -4.462 2.012 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.603 -3.298 1.835 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 C LIG 1 -3.319 1.787 -3.249 0.00 0.00 +0.160 C BRANCH 40 42 ATOM 41 C LIG 1 -4.894 3.575 -2.672 0.00 0.00 +0.237 C ATOM 42 N LIG 1 -3.626 3.180 -3.001 0.00 0.00 -0.306 N ATOM 43 H LIG 1 -2.837 3.768 -2.766 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -5.872 2.838 -2.697 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 -6.117 5.521 -1.815 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -4.964 4.997 -2.249 0.00 0.00 +0.059 C ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10