REMARK Name = BDB065309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.425 -0.321 2.113 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.349 0.317 1.490 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.101 0.330 2.120 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.075 -0.263 3.375 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.994 -0.924 3.980 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.239 -0.961 3.346 0.00 0.00 +0.013 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.999 1.068 1.467 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.174 0.398 1.130 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.414 -1.033 1.330 0.00 0.00 +0.110 C ATOM 10 C LIG 1 3.179 -1.648 0.164 0.00 0.00 +0.041 C ATOM 11 C LIG 1 4.457 -0.858 -0.137 0.00 0.00 +0.076 C ATOM 12 C LIG 1 4.096 0.604 -0.417 0.00 0.00 +0.041 C ATOM 13 C LIG 1 3.338 1.201 0.760 0.00 0.00 +0.110 C ATOM 14 O LIG 1 0.797 2.259 1.240 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 N LIG 1 5.113 -1.469 -1.285 0.00 0.00 -0.311 N ATOM 16 H LIG 1 4.614 -1.431 -2.167 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 6.420 -1.102 -1.543 0.00 0.00 +0.215 A ATOM 18 N LIG 1 6.785 -1.131 -2.831 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 8.058 -0.790 -3.119 0.00 0.00 +0.128 A ATOM 20 C LIG 1 8.976 -0.408 -2.171 0.00 0.00 +0.091 A ATOM 21 C LIG 1 8.505 -0.409 -0.881 0.00 0.00 +0.128 A ATOM 22 N LIG 1 7.241 -0.742 -0.548 0.00 0.00 -0.222 NA BRANCH 20 23 ATOM 23 C LIG 1 10.377 -0.062 -2.509 0.00 0.00 +0.420 C ATOM 24 F LIG 1 11.201 -1.144 -2.479 0.00 0.00 -0.166 F ATOM 25 F LIG 1 10.922 0.846 -1.654 0.00 0.00 -0.166 F ATOM 26 F LIG 1 10.509 0.474 -3.753 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 3 7 BRANCH 1 29 ATOM 27 N LIG 1 -4.134 0.815 0.840 0.00 0.00 -0.252 N ATOM 28 H LIG 1 -3.528 1.621 0.893 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -3.777 -0.352 1.490 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -4.449 -1.366 1.631 0.00 0.00 -0.270 OA BRANCH 27 36 ATOM 31 C LIG 1 -8.514 0.117 -1.138 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -7.281 0.627 -0.691 0.00 0.00 +0.103 A ATOM 33 C LIG 1 -6.945 1.947 -0.977 0.00 0.00 +0.068 A ATOM 34 N LIG 1 -5.708 2.114 -0.406 0.00 0.00 -0.326 N ATOM 35 H LIG 1 -5.165 2.963 -0.423 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -5.338 0.935 0.191 0.00 0.00 +0.201 A ATOM 37 C LIG 1 -7.772 2.812 -1.697 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -8.995 2.293 -2.138 0.00 0.00 +0.003 A ATOM 39 N LIG 1 -6.269 0.027 0.028 0.00 0.00 -0.214 NA ATOM 40 C LIG 1 -9.363 0.972 -1.865 0.00 0.00 +0.015 A BRANCH 31 44 ATOM 41 N LIG 1 -8.079 -2.062 -0.145 0.00 0.00 -0.325 N ATOM 42 H LIG 1 -8.334 -3.015 0.064 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -7.184 -1.707 0.198 0.00 0.00 +0.145 HD ATOM 44 C LIG 1 -8.933 -1.277 -0.864 0.00 0.00 +0.244 C ATOM 45 O LIG 1 -10.007 -1.710 -1.267 0.00 0.00 -0.270 OA ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 1 29 TORSDOF 7