REMARK Name = BDB008725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.714 -1.093 -0.197 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.530 -0.441 -0.524 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.484 -0.984 0.244 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.132 -2.006 0.939 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.500 -2.844 1.771 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.812 -2.592 1.851 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.500 -1.615 1.211 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.850 -0.761 0.401 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.464 -2.062 0.672 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.368 -1.406 -1.048 0.00 0.00 -0.044 A ATOM 11 C LIG 1 4.090 -1.725 -0.578 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.059 -0.797 -0.716 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.244 0.418 -1.280 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.486 0.710 -1.725 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.563 -0.155 -1.635 0.00 0.00 +0.023 A BRANCH 10 16 ATOM 16 C LIG 1 6.507 -2.383 -0.908 0.00 0.00 +0.035 C BRANCH 16 18 ATOM 17 C LIG 1 6.930 -2.109 1.590 0.00 0.00 +0.004 C ATOM 18 C LIG 1 7.510 -2.008 0.186 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.591 -3.496 2.772 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.162 -4.454 3.394 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.896 -3.158 2.889 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.253 -3.826 3.508 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.506 0.286 -0.226 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.951 1.135 -0.162 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.933 0.562 -0.017 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.248 0.937 1.428 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.847 -0.512 -0.618 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.339 -0.117 -0.831 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.687 -1.605 -0.638 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.395 -1.723 0.196 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.333 0.503 -1.621 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.196 1.946 -1.183 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.915 2.487 -0.108 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.762 3.830 0.252 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.097 4.670 -0.468 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.807 4.137 -1.552 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.654 2.796 -1.911 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.281 6.114 -0.071 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.392 6.300 0.694 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.423 6.944 -1.143 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.761 6.615 0.651 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11