REMARK Name = BDB045908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.498 -0.923 -1.198 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -0.514 -1.845 -1.077 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.727 -2.182 -0.145 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.729 -0.328 -2.248 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.995 -1.030 1.329 0.00 0.00 +0.132 A ATOM 6 C LIG 1 1.344 -0.663 0.014 0.00 0.00 +0.078 A ATOM 7 C LIG 1 2.557 0.015 -0.216 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.432 0.323 0.834 0.00 0.00 -0.046 A ATOM 9 C LIG 1 3.078 -0.048 2.131 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.876 -0.721 2.376 0.00 0.00 +0.046 A BRANCH 5 12 ATOM 11 C LIG 1 -0.642 -1.882 2.858 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.200 -1.679 1.519 0.00 0.00 -0.494 OA ENDBRANCH 5 12 BRANCH 8 13 ATOM 13 C LIG 1 4.719 1.063 0.566 0.00 0.00 +0.046 C BRANCH 13 14 ATOM 14 C LIG 1 4.492 2.567 0.452 0.00 0.00 +0.125 C BRANCH 14 15 ATOM 15 C LIG 1 5.785 3.286 0.194 0.00 0.00 +0.305 C ATOM 16 O LIG 1 6.909 2.813 0.194 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 5.594 4.599 -0.043 0.00 0.00 -0.481 OA ATOM 18 H LIG 1 6.496 4.951 -0.196 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 1 6 BRANCH 2 19 ATOM 19 C LIG 1 -1.494 -2.060 -2.114 0.00 0.00 +0.139 C BRANCH 19 20 ATOM 20 C LIG 1 -2.775 -1.329 -1.797 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -2.876 0.048 -2.035 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -4.048 0.740 -1.721 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -5.144 0.066 -1.165 0.00 0.00 +0.055 A ATOM 24 C LIG 1 -5.037 -1.310 -0.914 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -3.863 -2.001 -1.227 0.00 0.00 +0.006 A BRANCH 23 26 ATOM 26 C LIG 1 -6.404 0.811 -0.800 0.00 0.00 +0.417 C ATOM 27 F LIG 1 -6.564 1.977 -1.487 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.535 0.086 -1.032 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -6.442 1.147 0.520 0.00 0.00 -0.166 F ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 9