REMARK Name = BDB030506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.054 -1.689 -0.414 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.760 -1.745 0.103 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.510 -2.087 1.379 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.322 -1.465 -0.735 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.144 -1.140 -2.023 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.122 -1.103 -2.448 0.00 0.00 +0.225 A ATOM 7 N LIG 1 2.216 -1.367 -1.717 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.624 -1.480 -0.182 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.715 -2.325 0.379 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.733 -1.291 -1.113 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -2.976 0.195 -1.450 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.241 1.054 -0.203 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -4.622 0.762 0.417 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -5.689 0.986 -0.581 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 -5.516 0.114 -1.752 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -4.158 0.334 -2.428 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 -3.205 2.442 -0.574 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -4.105 2.655 -0.894 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 -7.036 0.793 -0.001 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -7.402 1.941 0.944 0.00 0.00 +0.225 C ATOM 21 O LIG 1 -7.704 3.070 0.572 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 -7.382 1.636 2.278 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -7.507 2.427 2.899 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.833 0.862 2.623 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 3.202 -1.952 0.324 0.00 0.00 -0.309 N BRANCH 25 27 ATOM 26 C LIG 1 3.007 -0.961 2.588 0.00 0.00 +0.024 C ATOM 27 C LIG 1 3.191 -2.227 1.761 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 4.501 -1.961 -0.357 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 C LIG 1 5.319 -0.727 -0.035 0.00 0.00 -0.030 A ATOM 30 C LIG 1 6.481 -0.823 0.745 0.00 0.00 +0.006 A ATOM 31 C LIG 1 7.233 0.317 1.042 0.00 0.00 +0.013 A ATOM 32 C LIG 1 6.837 1.577 0.571 0.00 0.00 +0.055 A ATOM 33 C LIG 1 5.682 1.671 -0.218 0.00 0.00 +0.013 A ATOM 34 C LIG 1 4.931 0.531 -0.515 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 7.662 2.803 0.875 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.273 2.744 2.092 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.935 3.955 0.882 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.659 2.995 -0.032 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11