REMARK Name = BDB010007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.650 1.056 -0.293 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.696 0.737 -0.258 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.984 -0.005 -1.383 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.220 -0.065 -2.062 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.396 -0.676 -3.240 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.740 -1.210 -3.711 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.957 -1.202 -3.118 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.114 -0.616 -1.915 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.218 0.572 -1.382 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 2.465 5.427 1.278 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.252 3.958 1.492 0.00 0.00 -0.050 A ATOM 12 C LIG 1 1.573 3.196 0.533 0.00 0.00 +0.018 A ATOM 13 C LIG 1 1.354 1.825 0.731 0.00 0.00 +0.059 A ATOM 14 C LIG 1 1.855 1.209 1.886 0.00 0.00 +0.131 A ATOM 15 C LIG 1 2.492 1.970 2.866 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.688 3.339 2.670 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 1.650 -0.136 2.061 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 2.866 -0.897 2.164 0.00 0.00 +0.238 C BRANCH 18 19 ATOM 19 C LIG 1 3.390 -1.285 0.785 0.00 0.00 +0.136 C BRANCH 19 20 ATOM 20 C LIG 1 4.349 -0.234 0.268 0.00 0.00 +0.216 C ATOM 21 N LIG 1 4.040 0.271 -0.973 0.00 0.00 -0.313 N ATOM 22 H LIG 1 3.064 0.181 -1.264 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 5.346 0.108 0.902 0.00 0.00 -0.276 OA BRANCH 21 24 ATOM 24 C LIG 1 4.739 1.417 -1.537 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 6.204 1.137 -1.889 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 7.061 1.275 -0.759 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 6.617 0.811 -0.014 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 C LIG 1 -0.673 -1.916 -5.040 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -1.588 -2.485 -5.613 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 0.556 -1.882 -5.606 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 0.446 -2.368 -6.448 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 6 28 BRANCH 8 32 ATOM 32 N LIG 1 -3.343 -0.627 -1.269 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -3.254 -0.726 -0.264 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.397 -1.493 -1.803 0.00 0.00 +0.072 C ATOM 35 C LIG 1 -5.737 -0.931 -1.326 0.00 0.00 +0.028 C BRANCH 34 36 ATOM 36 C LIG 1 -4.128 -2.919 -1.378 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -5.180 -3.870 -0.855 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -4.125 -3.339 0.075 0.00 0.00 +0.005 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 8 32 BRANCH 2 39 ATOM 39 C LIG 1 -1.654 1.221 0.727 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C LIG 1 -2.010 0.239 1.825 0.00 0.00 -0.028 A ATOM 41 C LIG 1 -1.516 -1.072 1.903 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -1.905 -1.923 2.943 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -2.791 -1.470 3.919 0.00 0.00 +0.041 A ATOM 44 CL LIG 1 -3.269 -2.518 5.198 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -3.291 -0.174 3.864 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -2.902 0.673 2.821 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 15