REMARK Name = BDB022812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.418 -1.929 2.417 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.624 -1.290 1.029 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.429 -2.210 0.078 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.915 -2.000 0.438 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.973 -0.647 1.171 0.00 0.00 +0.119 C ATOM 6 C LIG 1 -1.552 -0.061 1.114 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -4.018 0.264 0.722 0.00 0.00 -0.339 N ATOM 8 C LIG 1 -4.196 0.808 -0.537 0.00 0.00 +0.090 A ATOM 9 C LIG 1 -5.329 1.636 -0.483 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -5.750 2.329 -1.643 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -5.054 2.196 -2.794 0.00 0.00 -0.237 NA ATOM 12 C LIG 1 -3.974 1.386 -2.819 0.00 0.00 +0.153 A ATOM 13 C LIG 1 -5.827 1.565 0.849 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -3.497 0.672 -1.735 0.00 0.00 +0.165 A ATOM 15 F LIG 1 -2.413 -0.100 -1.855 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -5.006 0.725 1.562 0.00 0.00 +0.087 A BRANCH 10 17 ATOM 17 N LIG 1 -6.846 3.177 -1.671 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -7.051 3.631 -0.793 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -6.807 3.772 -2.490 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -1.081 -3.587 0.191 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -0.158 -3.679 -0.109 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -3.360 -3.048 1.310 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -2.802 -3.821 1.074 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 0.747 -0.941 0.396 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 1.577 0.086 1.177 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 2.859 0.415 0.451 0.00 0.00 -0.047 A ATOM 27 C LIG 1 4.023 -0.326 0.685 0.00 0.00 +0.013 A ATOM 28 C LIG 1 5.214 -0.031 -0.005 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.252 1.015 -0.948 0.00 0.00 +0.073 A ATOM 30 N LIG 1 6.366 1.331 -1.633 0.00 0.00 -0.232 NA ATOM 31 C LIG 1 7.481 0.619 -1.406 0.00 0.00 +0.117 A ATOM 32 C LIG 1 7.541 -0.419 -0.492 0.00 0.00 +0.044 A ATOM 33 C LIG 1 4.087 1.736 -1.170 0.00 0.00 +0.028 A ATOM 34 C LIG 1 6.392 -0.752 0.215 0.00 0.00 +0.013 A ATOM 35 C LIG 1 2.900 1.448 -0.488 0.00 0.00 +0.006 A BRANCH 31 36 ATOM 36 N LIG 1 8.616 0.996 -2.121 0.00 0.00 -0.343 N ATOM 37 H LIG 1 8.329 1.741 -2.751 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 9.017 0.213 -2.623 0.00 0.00 +0.144 HD ENDBRANCH 31 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8