REMARK Name = BDB061419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.116 -0.807 0.844 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.306 -0.070 2.159 0.00 0.00 -0.018 A ATOM 3 C LIG 1 0.625 -0.787 3.323 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.801 -0.125 4.539 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.652 1.259 4.608 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.318 1.981 3.465 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.140 1.322 2.248 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 -1.786 -1.933 -0.222 0.00 0.00 +0.250 C ATOM 9 N LIG 1 -1.298 -0.900 0.530 0.00 0.00 -0.296 N ATOM 10 H LIG 1 -1.831 -0.031 0.537 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.122 -2.940 -0.461 0.00 0.00 -0.270 OA BRANCH 8 17 ATOM 12 C LIG 1 -7.210 -1.526 -2.376 0.00 0.00 +0.065 C ATOM 13 C LIG 1 -5.809 -1.635 -1.815 0.00 0.00 +0.033 A ATOM 14 N LIG 1 -5.283 -0.526 -1.115 0.00 0.00 -0.307 N ATOM 15 C LIG 1 -3.992 -0.530 -0.564 0.00 0.00 +0.264 A ATOM 16 O LIG 1 -3.521 0.426 0.056 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -3.177 -1.764 -0.743 0.00 0.00 +0.102 A ATOM 18 C LIG 1 -3.715 -2.793 -1.415 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.051 -2.745 -1.964 0.00 0.00 +0.038 A ATOM 20 BR LIG 1 -5.585 -4.310 -2.852 0.00 0.00 -0.048 Br BRANCH 14 21 ATOM 21 C LIG 1 -6.062 0.707 -0.919 0.00 0.00 +0.160 C BRANCH 21 22 ATOM 22 C LIG 1 -7.065 0.627 0.216 0.00 0.00 -0.025 A ATOM 23 C LIG 1 -8.412 0.953 -0.011 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.332 0.898 1.034 0.00 0.00 +0.159 A ATOM 25 F LIG 1 -10.615 1.202 0.792 0.00 0.00 -0.202 F ATOM 26 C LIG 1 -8.927 0.535 2.311 0.00 0.00 +0.158 A ATOM 27 F LIG 1 -9.815 0.485 3.313 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -7.595 0.227 2.562 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -6.666 0.279 1.519 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 8 17 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 C LIG 1 0.890 -0.124 -0.324 0.00 0.00 +0.242 C ATOM 31 N LIG 1 2.271 -0.209 -0.170 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.598 -0.628 0.694 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 0.305 0.437 -1.249 0.00 0.00 -0.273 OA BRANCH 31 34 ATOM 34 C LIG 1 3.269 0.281 -1.038 0.00 0.00 +0.034 A ATOM 35 C LIG 1 4.602 0.141 -0.611 0.00 0.00 +0.033 A ATOM 36 C LIG 1 5.621 0.606 -1.429 0.00 0.00 +0.010 A ATOM 37 C LIG 1 7.093 0.628 -1.306 0.00 0.00 +0.048 C ATOM 38 C LIG 1 7.607 1.284 -2.567 0.00 0.00 +0.249 C ATOM 39 N LIG 1 6.480 1.589 -3.310 0.00 0.00 -0.281 N ATOM 40 H LIG 1 6.523 2.039 -4.212 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 8.761 1.506 -2.884 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 7.753 0.139 -0.243 0.00 0.00 +0.041 C ATOM 43 C LIG 1 5.319 1.198 -2.655 0.00 0.00 +0.042 A ATOM 44 C LIG 1 4.026 1.349 -3.106 0.00 0.00 +0.026 A ATOM 45 C LIG 1 2.995 0.881 -2.282 0.00 0.00 +0.025 A BRANCH 42 46 ATOM 46 C LIG 1 9.149 0.098 0.001 0.00 0.00 +0.059 A ATOM 47 N LIG 1 10.103 0.578 -0.861 0.00 0.00 -0.345 N ATOM 48 H LIG 1 9.940 1.013 -1.764 0.00 0.00 +0.167 HD ATOM 49 C LIG 1 11.331 0.370 -0.299 0.00 0.00 +0.196 A ATOM 50 N LIG 1 11.232 -0.213 0.872 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 9.887 -0.386 1.067 0.00 0.00 +0.138 A ENDBRANCH 42 46 ENDBRANCH 31 34 ENDBRANCH 1 30 TORSDOF 8