REMARK Name = BDB037647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.301 -1.237 -1.867 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.589 -0.691 -0.936 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.639 0.639 -0.582 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.833 0.781 0.163 0.00 0.00 +0.086 A ATOM 5 N LIG 1 2.484 -0.391 0.265 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.392 1.623 -0.992 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.624 0.931 -1.614 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.580 -1.312 -0.182 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.359 -0.428 -2.307 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.153 -0.815 -3.176 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.310 2.576 -1.959 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.836 2.153 -3.195 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.463 3.061 -4.051 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.566 4.395 -3.683 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.167 5.263 -4.506 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.054 4.841 -2.472 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.425 3.937 -1.614 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.669 -2.647 0.297 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.517 -3.428 0.460 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.620 -4.726 0.964 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.865 -5.242 1.322 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.010 -4.457 1.190 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.915 -3.158 0.690 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.801 0.785 -0.747 0.00 0.00 -0.297 N ATOM 25 H LIG 1 -3.710 0.759 -1.206 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.778 0.231 0.522 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -1.743 -0.006 1.133 0.00 0.00 -0.267 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.144 -0.078 1.095 0.00 0.00 +0.216 A ATOM 29 N LIG 1 -4.205 -0.599 2.334 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 -5.443 -0.879 2.817 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -6.587 -0.626 2.074 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.407 -0.095 0.816 0.00 0.00 +0.115 A ATOM 33 N LIG 1 -5.202 0.190 0.296 0.00 0.00 -0.232 NA BRANCH 30 34 ATOM 34 C LIG 1 -5.580 -1.440 4.225 0.00 0.00 +0.434 C ATOM 35 F LIG 1 -4.530 -2.212 4.619 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -5.711 -0.462 5.165 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -6.687 -2.230 4.365 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.714 -2.142 -3.935 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.029 -2.453 -2.641 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.406 2.026 0.763 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.193 1.664 1.922 0.00 0.00 -0.309 N ATOM 42 H LIG 1 3.517 0.701 1.928 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.738 2.618 2.742 0.00 0.00 +0.227 C ATOM 44 O LIG 1 3.519 3.818 2.596 0.00 0.00 -0.275 OA BRANCH 43 45 ATOM 45 C LIG 1 4.608 2.082 3.852 0.00 0.00 +0.214 C BRANCH 45 46 ATOM 46 C LIG 1 6.004 2.449 3.624 0.00 0.00 +0.072 C ATOM 47 N LIG 1 7.126 2.701 3.467 0.00 0.00 -0.196 NA ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10