REMARK Name = BDB007121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.836 -0.591 -3.515 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.214 -0.384 -2.089 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.459 0.325 -1.105 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.177 0.284 0.093 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.702 0.906 1.262 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.528 1.571 1.212 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.271 1.611 0.031 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.341 -0.425 -0.156 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.778 1.004 -1.133 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.367 -0.848 -1.472 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.490 -1.642 -2.050 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.581 2.314 -0.045 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.324 2.333 1.118 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.079 1.667 1.838 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.954 2.810 -1.102 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.698 2.813 1.131 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.929 3.680 2.370 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.646 1.631 1.010 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.016 1.185 -0.265 0.00 0.00 +0.006 A ATOM 20 C LIG 1 6.864 0.084 -0.426 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.372 -0.622 0.679 0.00 0.00 -0.042 A ATOM 22 C LIG 1 6.981 -0.179 1.952 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.129 0.923 2.115 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 8.303 -1.828 0.465 0.00 0.00 -0.013 C ATOM 25 C LIG 1 8.794 -2.479 1.777 0.00 0.00 +0.015 C ATOM 26 C LIG 1 7.560 -2.918 -0.337 0.00 0.00 +0.015 C ATOM 27 C LIG 1 9.556 -1.385 -0.320 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -3.365 -0.719 0.848 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -4.610 0.119 0.684 0.00 0.00 -0.024 A ATOM 30 C LIG 1 -5.870 -0.500 0.668 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -7.031 0.260 0.523 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -6.961 1.648 0.481 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.718 2.278 0.506 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.550 1.519 0.603 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 O LIG 1 -8.242 -0.369 0.558 0.00 0.00 -0.475 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.847 -0.693 -0.716 0.00 0.00 +0.200 C ATOM 37 C LIG 1 -9.361 0.563 -1.431 0.00 0.00 +0.067 C ATOM 38 C LIG 1 -7.930 -1.525 -1.624 0.00 0.00 +0.067 C BRANCH 36 39 ATOM 39 C LIG 1 -10.064 -1.565 -0.350 0.00 0.00 +0.348 C ATOM 40 O LIG 1 -10.415 -1.929 0.762 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 -10.795 -1.954 -1.421 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -11.516 -2.486 -1.020 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10