REMARK Name = BDB026222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 -0.919 -0.524 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.633 0.225 -0.492 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.741 0.107 -0.726 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.313 -1.143 -1.003 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.475 -2.265 -1.039 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.977 -3.485 -1.290 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.895 -2.163 -0.805 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.490 -2.565 -2.419 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.590 -2.347 -1.198 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.431 -2.290 0.032 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.697 -3.633 0.552 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.811 -1.439 1.077 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.272 -1.372 1.006 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.849 -0.752 -0.271 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.726 -1.072 -1.427 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.770 -1.258 -1.232 0.00 0.00 -0.024 C ATOM 17 C LIG 1 3.677 -0.719 -0.138 0.00 0.00 +0.143 C ATOM 18 N LIG 1 5.072 -1.123 -0.351 0.00 0.00 -0.295 N ATOM 19 C LIG 1 5.559 -1.062 -1.728 0.00 0.00 +0.112 C ATOM 20 C LIG 1 4.699 -1.951 -2.635 0.00 0.00 +0.046 C ATOM 21 C LIG 1 3.231 -1.820 -2.365 0.00 0.00 -0.020 C BRANCH 18 22 ATOM 22 C LIG 1 5.943 -0.600 0.605 0.00 0.00 +0.218 A ATOM 23 N LIG 1 5.455 -0.251 1.812 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 6.315 0.224 2.739 0.00 0.00 +0.127 A ATOM 25 C LIG 1 7.658 0.365 2.509 0.00 0.00 +0.050 A ATOM 26 C LIG 1 8.083 -0.009 1.261 0.00 0.00 +0.127 A ATOM 27 N LIG 1 7.254 -0.486 0.309 0.00 0.00 -0.222 NA BRANCH 25 28 ATOM 28 C LIG 1 8.582 0.877 3.518 0.00 0.00 +0.261 C ATOM 29 O LIG 1 8.194 1.214 4.629 0.00 0.00 -0.296 OA ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -1.288 1.446 -0.220 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.289 1.311 -0.083 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.748 2.709 -0.203 0.00 0.00 +0.249 C ATOM 33 O LIG 1 0.408 3.036 -0.436 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.724 3.789 0.075 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -2.447 3.869 1.278 0.00 0.00 +0.070 A ATOM 36 C LIG 1 -3.361 4.928 1.438 0.00 0.00 +0.051 A ATOM 37 C LIG 1 -3.517 5.882 0.436 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -4.388 6.883 0.613 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -2.779 5.816 -0.738 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -1.877 4.770 -0.920 0.00 0.00 +0.016 A BRANCH 35 41 ATOM 41 C LIG 1 -2.272 2.862 2.381 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -0.978 2.537 2.630 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.777 3.288 3.574 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.922 1.697 2.110 0.00 0.00 -0.166 F ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7