REMARK Name = BDB006497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.626 1.632 0.577 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.541 0.528 -0.284 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.399 0.361 -1.101 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.012 -0.627 -2.059 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.231 -0.259 -2.554 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.614 0.903 -1.910 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.080 -0.943 -3.571 0.00 0.00 +0.064 C ATOM 8 C LIG 1 0.794 -1.830 -2.459 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.629 1.302 -1.021 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.564 2.400 -0.144 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.575 2.545 0.653 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.020 1.412 0.944 0.00 0.00 -0.305 N ATOM 13 H LIG 1 4.069 1.086 -0.009 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 2.814 1.849 1.448 0.00 0.00 +0.245 C ATOM 15 O LIG 1 2.691 2.417 2.526 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.268 1.571 1.679 0.00 0.00 +0.104 C ATOM 17 C LIG 1 5.747 3.028 1.663 0.00 0.00 +0.033 C BRANCH 16 19 ATOM 18 C LIG 1 6.861 -0.425 1.871 0.00 0.00 +0.126 A ATOM 19 C LIG 1 6.327 0.632 1.107 0.00 0.00 +0.014 A ATOM 20 C LIG 1 6.782 0.811 -0.215 0.00 0.00 +0.009 A ATOM 21 C LIG 1 7.741 -0.037 -0.768 0.00 0.00 +0.013 A ATOM 22 C LIG 1 8.267 -1.091 -0.015 0.00 0.00 +0.058 A ATOM 23 C LIG 1 7.825 -1.271 1.308 0.00 0.00 +0.058 A BRANCH 22 24 ATOM 24 C LIG 1 9.323 -1.998 -0.596 0.00 0.00 +0.418 C ATOM 25 F LIG 1 9.276 -3.263 -0.093 0.00 0.00 -0.166 F ATOM 26 F LIG 1 10.584 -1.546 -0.353 0.00 0.00 -0.166 F ATOM 27 F LIG 1 9.227 -2.134 -1.948 0.00 0.00 -0.166 F ENDBRANCH 22 24 BRANCH 18 29 ATOM 28 C LIG 1 6.841 -1.645 3.931 0.00 0.00 +0.277 C ATOM 29 O LIG 1 6.391 -0.544 3.151 0.00 0.00 -0.495 OA ENDBRANCH 18 29 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 30 ATOM 30 C LIG 1 -2.853 1.641 -2.163 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 -4.068 0.992 -1.543 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -4.107 0.657 -0.182 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.252 0.082 0.379 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -6.391 -0.162 -0.401 0.00 0.00 -0.017 A ATOM 35 C LIG 1 -6.353 0.183 -1.759 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -5.210 0.758 -2.322 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -7.590 -0.779 0.187 0.00 0.00 -0.004 A ATOM 38 C LIG 1 -8.407 -0.135 1.138 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -9.492 -0.804 1.727 0.00 0.00 +0.015 A ATOM 40 C LIG 1 -9.798 -2.111 1.352 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -9.018 -2.755 0.396 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.925 -2.098 -0.176 0.00 0.00 +0.009 A BRANCH 38 43 ATOM 43 C LIG 1 -8.175 1.253 1.583 0.00 0.00 +0.337 C ATOM 44 O LIG 1 -8.162 1.635 2.738 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 -8.077 2.104 0.549 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 -7.942 2.979 0.968 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 10