REMARK Name = BDB020106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.681 -0.183 0.525 0.00 0.00 +0.140 A ATOM 2 C LIG 1 -2.071 -0.380 0.418 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.925 0.733 0.295 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.431 2.047 0.307 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -1.055 2.233 0.477 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.192 1.131 0.576 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.695 -1.685 0.480 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -3.417 -2.424 -0.504 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.825 -3.608 -0.001 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -3.401 -3.597 1.276 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -3.674 -4.730 2.127 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -2.721 -2.468 1.614 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -3.676 -1.999 -1.924 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -4.214 -2.979 -2.699 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.524 -1.613 -2.545 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.523 -0.936 -1.993 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 2 7 BRANCH 6 17 ATOM 17 C LIG 1 1.242 1.437 0.781 0.00 0.00 +0.248 C ATOM 18 N LIG 1 2.069 1.026 -0.237 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.678 0.394 -0.921 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.577 2.070 1.775 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.522 1.141 -0.242 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.205 -0.030 0.446 0.00 0.00 -0.027 A ATOM 23 C LIG 1 5.210 -0.746 -0.236 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.855 -1.843 0.353 0.00 0.00 -0.015 A ATOM 25 C LIG 1 6.907 -2.603 -0.393 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.463 -2.239 1.633 0.00 0.00 +0.126 A ATOM 27 F LIG 1 6.032 -3.308 2.210 0.00 0.00 -0.205 F ATOM 28 C LIG 1 4.488 -1.540 2.332 0.00 0.00 +0.039 A ATOM 29 C LIG 1 3.865 -0.437 1.746 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.002 2.516 0.150 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.452 2.908 -0.021 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.859 2.831 1.356 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 6 17 BRANCH 1 33 ATOM 33 O LIG 1 0.226 -1.204 0.676 0.00 0.00 -0.491 OA BRANCH 33 35 ATOM 34 C LIG 1 1.621 -2.764 -0.481 0.00 0.00 +0.048 C ATOM 35 C LIG 1 0.237 -2.147 -0.402 0.00 0.00 +0.226 C ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 4 36 ATOM 36 C LIG 1 -3.353 3.248 0.213 0.00 0.00 +0.158 C BRANCH 36 37 ATOM 37 N LIG 1 -4.330 3.111 -0.871 0.00 0.00 -0.328 N ATOM 38 C LIG 1 -5.655 2.714 -0.641 0.00 0.00 +0.126 A ATOM 39 N LIG 1 -6.175 2.369 0.498 0.00 0.00 -0.283 NA ATOM 40 H LIG 1 -5.493 2.404 1.251 0.00 0.00 +0.188 HD ATOM 41 C LIG 1 -6.611 2.652 -1.796 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -6.152 2.957 -3.020 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -4.773 3.334 -3.232 0.00 0.00 +0.018 A ATOM 44 C LIG 1 -3.940 3.398 -2.183 0.00 0.00 +0.088 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10