REMARK Name = BDB008796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.912 -1.655 0.685 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.888 -0.931 0.102 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.182 -0.937 0.973 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.223 -1.767 2.000 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.546 -2.106 3.045 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.768 -1.557 2.980 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.243 -0.725 2.023 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.452 -0.373 0.992 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.502 -2.193 1.818 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 -4.221 -3.495 2.031 0.00 0.00 +0.066 C ATOM 11 C LIG 1 -4.322 -2.661 0.803 0.00 0.00 +0.046 A ATOM 12 N LIG 1 -5.462 -2.552 0.046 0.00 0.00 -0.271 N ATOM 13 C LIG 1 -6.737 -3.192 0.274 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -5.321 -1.739 -1.018 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.058 -1.317 -0.930 0.00 0.00 +0.146 A ATOM 16 C LIG 1 -3.381 -1.863 0.174 0.00 0.00 +0.058 A ENDBRANCH 1 16 BRANCH 6 17 ATOM 17 C LIG 1 2.732 -1.879 4.091 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.873 -1.462 4.210 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.224 -2.719 5.022 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.953 -2.833 5.665 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.891 0.516 0.012 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.172 1.217 -0.148 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.224 1.114 0.190 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.246 2.442 -0.575 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.311 0.143 -0.293 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.786 0.613 -0.454 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.907 -0.415 -1.599 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.381 -0.278 -1.790 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.850 -0.413 -1.257 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.103 1.075 -1.354 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.974 1.762 -0.497 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.182 3.138 -0.642 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.528 3.859 -1.651 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.677 3.171 -2.525 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.471 1.797 -2.380 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.775 5.339 -1.816 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.755 5.985 -2.448 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.942 5.984 -0.628 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.894 5.600 -2.546 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9