REMARK Name = BDB046404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.391 -0.511 1.299 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.389 -1.639 1.206 0.00 0.00 -0.307 N ATOM 3 H LIG 1 0.172 -2.297 0.466 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.125 0.416 2.060 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.723 0.748 0.028 0.00 0.00 -0.046 A ATOM 6 C LIG 1 -2.538 0.575 0.754 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.617 -0.443 0.434 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -1.885 -1.302 -0.651 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -3.068 -1.120 -1.380 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -3.973 -0.105 -1.048 0.00 0.00 +0.007 A BRANCH 8 11 ATOM 11 O LIG 1 -0.963 -2.277 -0.942 0.00 0.00 -0.494 OA ATOM 12 C LIG 1 -1.189 -3.088 -2.090 0.00 0.00 +0.277 C ENDBRANCH 8 11 BRANCH 5 13 ATOM 13 C LIG 1 -4.689 1.847 0.402 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C LIG 1 -6.114 1.369 0.737 0.00 0.00 +0.102 C BRANCH 14 16 ATOM 15 C LIG 1 -8.478 2.168 1.262 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.012 2.556 1.123 0.00 0.00 +0.011 C ENDBRANCH 14 16 BRANCH 14 17 ATOM 17 C LIG 1 -6.119 0.299 1.816 0.00 0.00 +0.308 C ATOM 18 O LIG 1 -6.598 -0.814 1.646 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -5.587 0.672 2.999 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 -5.234 1.579 3.033 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 1.659 -1.766 1.877 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 2.796 -1.506 0.923 0.00 0.00 -0.030 A ATOM 23 C LIG 1 3.167 -0.189 0.610 0.00 0.00 +0.009 A ATOM 24 C LIG 1 4.205 0.062 -0.289 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.888 -1.005 -0.873 0.00 0.00 +0.128 A ATOM 26 C LIG 1 4.508 -2.318 -0.597 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.468 -2.569 0.301 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 5.898 -0.827 -1.792 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 6.894 0.069 -1.476 0.00 0.00 +0.129 A ATOM 30 C LIG 1 7.327 0.914 -2.501 0.00 0.00 +0.049 A ATOM 31 C LIG 1 8.358 1.824 -2.263 0.00 0.00 +0.042 A ATOM 32 C LIG 1 8.954 1.869 -1.007 0.00 0.00 +0.124 A ATOM 33 F LIG 1 9.944 2.742 -0.779 0.00 0.00 -0.205 F ATOM 34 C LIG 1 8.544 1.018 0.014 0.00 0.00 +0.042 A ATOM 35 C LIG 1 7.514 0.105 -0.222 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 11