REMARK Name = BDB037570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.300 -2.285 0.265 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.972 -1.057 0.349 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.384 0.169 0.098 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.419 1.140 0.177 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.576 0.538 0.498 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.073 0.310 -0.215 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.785 -0.875 0.492 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.278 -0.770 0.667 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.106 -2.220 0.124 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.790 -3.195 -0.211 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.294 2.598 -0.054 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.434 3.366 -0.260 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.838 2.936 -0.307 0.00 0.00 +0.182 C ATOM 14 C LIG 1 -4.617 4.255 -0.266 0.00 0.00 +0.076 C ATOM 15 C LIG 1 -3.695 5.230 -0.981 0.00 0.00 +0.186 C ATOM 16 F LIG 1 -3.964 6.495 -0.587 0.00 0.00 -0.244 F ATOM 17 C LIG 1 -2.313 4.792 -0.524 0.00 0.00 +0.146 C ATOM 18 O LIG 1 -0.186 3.134 -0.089 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -4.153 2.188 -1.545 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.408 1.637 -2.535 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.297 -1.613 1.283 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.016 -0.931 2.462 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.081 -1.860 3.022 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.003 -2.231 2.000 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.385 -2.946 0.932 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.323 -2.094 0.254 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.219 -0.979 0.220 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.500 -1.726 -0.405 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.128 -0.114 0.773 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.802 0.827 1.487 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.562 -0.345 0.444 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.436 0.750 0.492 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.800 0.595 0.191 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.279 -0.682 -0.136 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.415 -1.778 -0.170 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.060 -1.613 0.122 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.735 1.777 0.262 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.841 1.629 -0.521 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.197 1.998 1.522 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.154 2.942 -0.138 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.466 0.405 -1.684 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.897 -0.495 -2.755 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.567 0.972 -2.760 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.170 -3.757 -1.528 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.917 -3.575 -0.037 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8