REMARK Name = BDB004641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.938 -1.278 -0.422 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -0.239 -1.000 0.257 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.369 -1.854 0.157 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.327 -2.999 -0.659 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -2.414 -3.795 -0.776 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -3.517 -3.454 -0.101 0.00 0.00 +0.223 A ATOM 7 N LIG 1 -3.650 -2.405 0.707 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.121 -3.269 -1.335 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -2.580 -1.608 0.839 0.00 0.00 +0.130 A ATOM 10 C LIG 1 0.993 -2.417 -1.210 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 0.073 -4.455 -2.227 0.00 0.00 +0.244 C ATOM 12 O LIG 1 1.139 -4.665 -2.797 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -0.969 -5.317 -2.400 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -1.865 -5.150 -1.952 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -0.851 -6.110 -3.014 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 -2.662 -0.497 1.710 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -1.975 -0.632 2.446 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.978 -0.206 2.274 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 -4.824 0.589 1.305 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -4.445 1.883 0.922 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.228 2.620 0.030 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -6.410 2.078 -0.495 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -6.782 0.778 -0.122 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.998 0.043 0.770 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -7.243 2.862 -1.478 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -8.570 2.557 -1.418 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.867 2.643 -2.769 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.166 4.210 -1.290 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 16 BRANCH 1 29 ATOM 29 O LIG 1 2.082 -0.534 -0.400 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 2.062 0.688 0.336 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 3.420 1.376 0.192 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 4.546 0.541 0.820 0.00 0.00 +0.087 C BRANCH 32 34 ATOM 33 C LIG 1 5.978 2.376 1.548 0.00 0.00 +0.105 C ATOM 34 N LIG 1 5.897 1.128 0.791 0.00 0.00 -0.303 NA BRANCH 34 35 ATOM 35 C LIG 1 6.407 1.278 -0.589 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 7.908 1.608 -0.672 0.00 0.00 +0.171 C BRANCH 36 37 ATOM 37 O LIG 1 8.136 3.008 -0.522 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 9.100 3.131 -0.510 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13