REMARK Name = BDB040357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.211 1.395 -0.784 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.690 2.147 0.297 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.408 1.899 0.823 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.669 0.873 0.242 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.309 0.361 0.588 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.100 -0.728 -0.356 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -1.201 -0.879 -1.206 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.415 -1.657 -2.118 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.187 0.136 -0.816 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.442 0.368 -1.346 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.079 -1.525 -0.348 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.122 -1.259 0.561 0.00 0.00 +0.027 A ATOM 13 C LIG 1 3.308 -2.030 0.638 0.00 0.00 -0.039 A ATOM 14 C LIG 1 3.414 -3.093 -0.275 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.405 -3.372 -1.195 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.247 -2.595 -1.227 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 4.474 -1.708 1.712 0.00 0.00 +0.013 C ATOM 18 C LIG 1 3.963 -1.290 3.140 0.00 0.00 +0.087 C ATOM 19 C LIG 1 5.099 -2.131 3.756 0.00 0.00 +0.251 C ATOM 20 F LIG 1 4.776 -2.824 4.869 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.227 -1.441 4.041 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.126 -2.938 2.445 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.461 -0.665 1.130 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 6.283 -1.156 -0.011 0.00 0.00 +0.134 A ATOM 25 N LIG 1 6.847 -0.350 -0.963 0.00 0.00 -0.314 N ATOM 26 C LIG 1 7.506 -1.156 -1.832 0.00 0.00 +0.225 A ATOM 27 N LIG 1 7.392 -2.402 -1.430 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.634 -2.401 -0.279 0.00 0.00 -0.135 NA BRANCH 25 29 ATOM 29 C LIG 1 6.735 1.115 -1.066 0.00 0.00 +0.090 C ATOM 30 C LIG 1 7.292 2.033 -0.006 0.00 0.00 +0.027 C ATOM 31 C LIG 1 7.919 2.003 -1.366 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 32 ATOM 32 C LIG 1 -1.865 2.686 1.985 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -1.754 1.927 3.110 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -2.621 3.763 2.326 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -0.613 3.166 1.741 0.00 0.00 -0.166 F ENDBRANCH 3 32 BRANCH 1 36 ATOM 36 C LIG 1 -5.609 1.672 -1.297 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 -6.601 1.131 -0.367 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 -6.346 0.164 -0.155 0.00 0.00 +0.123 HD BRANCH 37 40 ATOM 39 C LIG 1 -8.437 2.718 -1.054 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -7.976 1.283 -0.872 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -8.247 0.251 -2.005 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -9.547 -0.127 -1.266 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -8.896 0.404 0.029 0.00 0.00 +0.022 C ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9