REMARK Name = BDB025904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.295 -1.042 0.167 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.707 0.246 0.093 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.687 0.398 0.103 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.544 -0.713 0.203 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.941 -1.975 0.288 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.699 -3.078 0.393 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.444 -2.144 0.270 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.118 -3.567 -1.963 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.067 -2.396 -1.647 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.147 -2.703 -0.674 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.727 -4.029 -0.817 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.865 -2.231 0.705 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.568 -2.997 1.833 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.347 -2.118 1.023 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.696 -1.164 0.104 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.249 -1.125 -1.273 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.005 -0.546 0.223 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.652 0.458 0.916 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.992 0.635 0.949 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.756 -0.223 0.257 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.229 -1.237 -0.448 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.883 -1.374 -0.447 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.129 -0.080 0.291 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.900 -0.861 -0.678 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.394 -0.536 -0.527 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.708 0.849 -0.747 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.624 1.737 -0.427 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.695 1.214 0.681 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.606 1.335 0.055 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.576 1.033 0.111 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.322 2.678 -0.008 0.00 0.00 +0.252 C ATOM 32 O LIG 1 -0.216 3.199 -0.077 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.498 3.577 0.040 0.00 0.00 +0.084 A ATOM 34 C LIG 1 -2.506 4.713 0.870 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -3.629 5.566 0.833 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.717 5.290 0.003 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.700 4.159 -0.807 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -3.594 3.314 -0.788 0.00 0.00 +0.136 A ATOM 39 F LIG 1 -3.604 2.243 -1.595 0.00 0.00 -0.205 F BRANCH 34 40 ATOM 40 C LIG 1 -1.359 5.032 1.799 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -0.305 5.620 1.178 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.730 5.914 2.778 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.886 3.950 2.474 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6