REMARK Name = BDB031948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.405 -0.423 0.854 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.243 0.893 0.400 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.976 1.380 0.060 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.156 0.571 0.166 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.011 -0.743 0.605 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.256 -1.233 0.942 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.796 -0.066 1.835 0.00 0.00 +0.132 C ATOM 8 C LIG 1 -3.761 -1.029 1.222 0.00 0.00 +0.117 C ATOM 9 N LIG 1 -4.286 -1.763 0.054 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -3.578 -2.373 -0.355 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.951 -0.997 -0.910 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.650 0.167 -0.576 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -6.398 0.863 -1.522 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -6.474 0.402 -2.836 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -5.809 -0.769 -3.168 0.00 0.00 +0.126 A ATOM 16 F LIG 1 -5.891 -1.242 -4.419 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -7.127 2.066 -1.097 0.00 0.00 +0.273 A ATOM 18 O LIG 1 -7.790 2.718 -1.895 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 -7.024 2.395 0.234 0.00 0.00 -0.242 N ATOM 20 H LIG 1 -7.524 3.222 0.550 0.00 0.00 +0.192 HD ATOM 21 N LIG 1 -6.297 1.729 1.174 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 -5.069 -1.477 -2.220 0.00 0.00 +0.062 A ATOM 23 C LIG 1 -5.635 0.671 0.807 0.00 0.00 +0.084 A BRANCH 7 26 ATOM 24 C LIG 1 -7.572 -1.736 1.529 0.00 0.00 +0.174 C ATOM 25 N LIG 1 -6.807 -1.456 2.715 0.00 0.00 -0.251 N ATOM 26 C LIG 1 -5.640 -0.748 2.881 0.00 0.00 +0.138 A ATOM 27 N LIG 1 -5.309 -0.795 4.162 0.00 0.00 -0.219 NA ATOM 28 C LIG 1 -6.310 -1.517 4.735 0.00 0.00 +0.245 A ATOM 29 N LIG 1 -7.241 -1.953 3.891 0.00 0.00 -0.158 NA ENDBRANCH 7 26 ENDBRANCH 1 8 BRANCH 4 30 ATOM 30 O LIG 1 1.329 1.173 -0.198 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 2.538 0.447 0.072 0.00 0.00 +0.273 C BRANCH 31 32 ATOM 32 C LIG 1 3.732 1.336 -0.315 0.00 0.00 +0.173 C ATOM 33 C LIG 1 3.826 2.590 0.554 0.00 0.00 +0.055 C BRANCH 32 34 ATOM 34 C LIG 1 5.030 0.512 -0.174 0.00 0.00 +0.252 C ATOM 35 N LIG 1 6.014 0.961 -1.041 0.00 0.00 -0.283 N ATOM 36 H LIG 1 5.671 1.631 -1.729 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 5.142 -0.391 0.648 0.00 0.00 -0.272 OA BRANCH 35 38 ATOM 38 C LIG 1 7.336 0.504 -1.170 0.00 0.00 +0.034 A ATOM 39 C LIG 1 7.927 -0.420 -0.304 0.00 0.00 +0.037 A ATOM 40 C LIG 1 9.261 -0.843 -0.487 0.00 0.00 +0.074 A ATOM 41 C LIG 1 10.001 -0.325 -1.563 0.00 0.00 +0.064 A ATOM 42 C LIG 1 9.411 0.607 -2.426 0.00 0.00 +0.021 A ATOM 43 C LIG 1 8.091 1.020 -2.226 0.00 0.00 +0.024 A BRANCH 40 44 ATOM 44 C LIG 1 9.873 -1.844 0.463 0.00 0.00 +0.419 C ATOM 45 F LIG 1 10.220 -3.003 -0.159 0.00 0.00 -0.166 F ATOM 46 F LIG 1 9.046 -2.204 1.484 0.00 0.00 -0.166 F ATOM 47 F LIG 1 11.003 -1.371 1.055 0.00 0.00 -0.166 F ENDBRANCH 40 44 BRANCH 41 48 ATOM 48 C LIG 1 11.358 -0.727 -1.809 0.00 0.00 +0.100 C ATOM 49 N LIG 1 12.454 -1.046 -2.014 0.00 0.00 -0.191 NA ENDBRANCH 41 48 ENDBRANCH 35 38 ENDBRANCH 32 34 BRANCH 32 50 ATOM 50 O LIG 1 3.592 1.778 -1.681 0.00 0.00 -0.376 OA ATOM 51 H LIG 1 2.630 1.874 -1.829 0.00 0.00 +0.211 HD ENDBRANCH 32 50 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 10