REMARK Name = BDB027395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.403 0.269 2.166 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.664 0.886 2.113 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.812 0.134 2.433 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.697 -1.200 2.814 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.490 -1.800 2.893 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.395 -1.065 2.575 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.857 -2.057 3.137 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.814 -3.441 2.868 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.900 -4.262 3.163 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.827 -5.572 2.887 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.049 -3.731 3.735 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.095 -4.522 4.021 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.125 -2.373 4.019 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.035 -1.543 3.724 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.522 -0.244 0.388 0.00 0.00 +0.075 C ATOM 16 C LIG 1 1.294 0.727 0.469 0.00 0.00 +0.133 C ATOM 17 N LIG 1 0.744 0.988 1.822 0.00 0.00 -0.326 N ATOM 18 C LIG 1 1.715 1.225 2.897 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.873 0.238 2.884 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.525 0.158 1.504 0.00 0.00 +0.031 C BRANCH 15 25 ATOM 21 C LIG 1 4.609 -0.249 -3.403 0.00 0.00 +0.035 A ATOM 22 C LIG 1 5.157 -0.674 -2.203 0.00 0.00 +0.219 A ATOM 23 F LIG 1 6.415 -1.140 -2.191 0.00 0.00 -0.184 F ATOM 24 N LIG 1 4.509 -0.656 -1.018 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 3.235 -0.178 -0.984 0.00 0.00 +0.066 A ATOM 26 C LIG 1 2.594 0.235 -2.153 0.00 0.00 +0.026 A ATOM 27 C LIG 1 3.288 0.201 -3.365 0.00 0.00 +0.012 A BRANCH 21 29 ATOM 28 C LIG 1 5.135 -1.655 -5.407 0.00 0.00 +0.043 C ATOM 29 C LIG 1 5.403 -0.344 -4.678 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 O LIG 1 5.072 0.730 -5.559 0.00 0.00 -0.387 OA ATOM 31 H LIG 1 5.167 1.558 -5.053 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 15 25 BRANCH 15 32 ATOM 32 N LIG 1 2.119 -1.653 0.629 0.00 0.00 -0.319 NA ATOM 33 H LIG 1 1.456 -1.940 -0.090 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 2.950 -2.234 0.486 0.00 0.00 +0.119 HD ENDBRANCH 15 32 ENDBRANCH 1 17 BRANCH 2 35 ATOM 35 C LIG 1 -1.833 2.335 1.722 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 N LIG 1 -1.859 2.518 0.284 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.878 2.185 -0.565 0.00 0.00 +0.166 A ATOM 38 C LIG 1 -2.421 2.545 -1.823 0.00 0.00 +0.147 A ATOM 39 C LIG 1 -3.279 2.283 -2.904 0.00 0.00 +0.147 A ATOM 40 N LIG 1 -4.489 1.730 -2.650 0.00 0.00 -0.219 NA ATOM 41 C LIG 1 -4.805 1.442 -1.368 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -1.171 3.134 -1.746 0.00 0.00 -0.231 NA ATOM 43 N LIG 1 -4.064 1.634 -0.258 0.00 0.00 -0.216 NA ATOM 44 C LIG 1 -0.886 3.137 -0.462 0.00 0.00 +0.202 A BRANCH 39 45 ATOM 45 N LIG 1 -2.958 2.587 -4.221 0.00 0.00 -0.341 N ATOM 46 H LIG 1 -3.778 2.652 -4.808 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -2.258 3.317 -4.299 0.00 0.00 +0.144 HD ENDBRANCH 39 45 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9