REMARK Name = BDB034612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.323 -1.183 -0.192 0.00 0.00 -0.280 N ATOM 2 H LIG 1 0.095 -0.192 -0.129 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.787 -2.006 -0.196 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -0.806 -3.229 -0.257 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.013 -0.724 -0.289 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.618 -0.500 -0.223 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.679 -1.540 -0.266 0.00 0.00 +0.034 A ATOM 8 C LIG 1 2.131 -2.850 -0.377 0.00 0.00 +0.023 A ATOM 9 C LIG 1 3.499 -3.111 -0.458 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.421 -2.063 -0.420 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 5.069 0.512 -0.239 0.00 0.00 +0.013 C ATOM 12 C LIG 1 4.780 1.572 0.888 0.00 0.00 +0.087 C ATOM 13 C LIG 1 6.266 1.543 1.289 0.00 0.00 +0.251 C ATOM 14 F LIG 1 6.507 1.463 2.618 0.00 0.00 -0.206 F ATOM 15 F LIG 1 7.044 2.544 0.823 0.00 0.00 -0.206 F ATOM 16 C LIG 1 6.405 0.214 0.524 0.00 0.00 +0.087 C BRANCH 11 17 ATOM 17 C LIG 1 5.234 1.018 -1.695 0.00 0.00 +0.088 C BRANCH 17 20 ATOM 18 C LIG 1 8.138 1.678 -2.742 0.00 0.00 +0.151 C ATOM 19 N LIG 1 7.124 2.611 -2.335 0.00 0.00 -0.320 N ATOM 20 C LIG 1 5.857 2.357 -1.878 0.00 0.00 +0.134 A ATOM 21 N LIG 1 5.249 3.510 -1.679 0.00 0.00 -0.135 NA ATOM 22 N LIG 1 6.124 4.521 -1.985 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 7.249 3.967 -2.369 0.00 0.00 +0.224 A ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 -2.072 -1.234 -0.116 0.00 0.00 +0.126 A ATOM 25 N LIG 1 -1.943 0.122 -0.085 0.00 0.00 -0.247 NA ATOM 26 C LIG 1 -3.077 0.863 -0.044 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -4.334 0.253 -0.015 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.456 -1.145 -0.012 0.00 0.00 -0.029 A ATOM 29 C LIG 1 -3.287 -1.901 -0.083 0.00 0.00 +0.038 A BRANCH 26 30 ATOM 30 C LIG 1 -2.955 2.366 -0.007 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -3.406 3.189 -1.192 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -1.944 3.068 -0.886 0.00 0.00 +0.010 C ENDBRANCH 26 30 BRANCH 28 33 ATOM 33 C LIG 1 -5.806 -1.830 0.011 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -6.782 -1.146 0.869 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -6.511 -1.415 2.311 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -8.050 -1.575 2.498 0.00 0.00 +0.089 C ATOM 37 C LIG 1 -8.482 -2.674 3.450 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -8.025 -1.959 0.987 0.00 0.00 +0.120 C BRANCH 36 39 ATOM 39 O LIG 1 -8.774 -0.359 2.818 0.00 0.00 -0.386 OA ATOM 40 H LIG 1 -8.398 0.297 2.203 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 3 24 TORSDOF 9