REMARK Name = BDB040916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.599 -1.516 0.436 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.063 -0.689 -0.593 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.256 0.003 -1.472 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.109 0.395 -2.528 0.00 0.00 +0.094 A ATOM 5 N LIG 1 -3.384 0.079 -2.257 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.213 0.116 -1.296 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.723 -1.125 -0.536 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.361 -0.334 -0.957 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.206 -1.609 0.612 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.294 -2.153 1.606 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.427 1.474 -0.629 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.831 2.562 -1.431 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.043 3.825 -0.876 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.855 4.014 0.486 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.060 5.224 1.021 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.455 2.963 1.302 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.240 1.698 0.749 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.529 -0.159 -0.166 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.433 0.121 1.204 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.592 0.322 1.957 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.845 0.264 1.346 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.942 0.022 -0.024 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.788 -0.177 -0.784 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.085 -0.987 -0.011 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.223 -1.306 0.945 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.168 -0.849 -0.845 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.070 -0.811 -2.065 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.500 -0.774 -0.186 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.655 -0.247 1.104 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.929 -0.174 1.694 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.040 -0.641 0.974 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.888 -1.151 -0.316 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.622 -1.212 -0.897 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.101 0.372 3.091 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.102 1.220 3.462 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.260 1.069 3.254 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.121 -0.615 4.030 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.284 -3.877 0.733 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.417 -2.440 1.223 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.759 1.071 -3.813 0.00 0.00 +0.213 C BRANCH 40 41 ATOM 41 O LIG 1 -1.735 2.491 -3.669 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -2.575 2.720 -3.227 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8