REMARK Name = BDB031957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.700 -2.272 1.807 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.538 -1.740 0.646 0.00 0.00 +0.041 C BRANCH 2 3 ATOM 3 C LIG 1 -2.466 -2.820 0.090 0.00 0.00 +0.229 C BRANCH 3 4 ATOM 4 O LIG 1 -3.190 -2.326 -1.039 0.00 0.00 -0.492 OA BRANCH 4 9 ATOM 5 C LIG 1 -6.945 -0.491 -0.718 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.215 -0.776 0.440 0.00 0.00 +0.135 A ATOM 7 F LIG 1 -6.706 -0.462 1.648 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -4.962 -1.391 0.391 0.00 0.00 +0.084 A ATOM 9 C LIG 1 -4.403 -1.734 -0.837 0.00 0.00 +0.126 A ATOM 10 C LIG 1 -5.109 -1.443 -2.004 0.00 0.00 +0.084 A ATOM 11 C LIG 1 -6.359 -0.832 -1.938 0.00 0.00 +0.135 A ATOM 12 F LIG 1 -6.997 -0.562 -3.086 0.00 0.00 -0.205 F BRANCH 5 16 ATOM 13 C LIG 1 -11.358 0.838 -0.485 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -10.445 0.300 0.631 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -9.290 -0.503 0.169 0.00 0.00 -0.284 NA ATOM 16 C LIG 1 -8.299 0.191 -0.686 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -8.146 1.622 -0.221 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -7.284 2.547 -0.745 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -6.630 2.382 -1.498 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -7.425 3.749 -0.084 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.425 3.582 0.879 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -8.769 4.678 1.694 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -8.103 5.897 1.522 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.110 6.035 0.555 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.752 4.963 -0.268 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -8.877 2.242 0.772 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.940 1.496 1.504 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -9.519 -1.938 -0.033 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 -10.484 -2.487 -1.115 0.00 0.00 +0.119 C ATOM 30 F LIG 1 -11.763 -2.142 -0.784 0.00 0.00 -0.241 F ATOM 31 C LIG 1 -10.442 -4.019 -1.101 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -10.200 -1.985 -2.524 0.00 0.00 +0.048 C ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 5 16 ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.157 -1.201 2.494 0.00 0.00 +0.009 C BRANCH 33 34 ATOM 34 C LIG 1 1.188 -0.511 1.598 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 2.311 -1.427 1.131 0.00 0.00 +0.216 C ATOM 36 N LIG 1 3.171 -0.916 0.165 0.00 0.00 -0.298 N ATOM 37 C LIG 1 4.319 -1.730 -0.237 0.00 0.00 +0.126 C ATOM 38 C LIG 1 5.584 -1.289 0.516 0.00 0.00 +0.127 C ATOM 39 N LIG 1 5.803 0.169 0.416 0.00 0.00 -0.294 N ATOM 40 C LIG 1 7.050 0.788 0.422 0.00 0.00 +0.249 C ATOM 41 O LIG 1 7.202 2.007 0.358 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 4.624 1.011 0.669 0.00 0.00 +0.127 C ATOM 43 C LIG 1 3.376 0.515 -0.080 0.00 0.00 +0.126 C ATOM 44 O LIG 1 2.447 -2.563 1.585 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 45 C LIG 1 8.273 -0.030 0.444 0.00 0.00 +0.072 A ATOM 46 C LIG 1 8.595 -0.812 1.548 0.00 0.00 +0.135 A ATOM 47 F LIG 1 7.778 -0.876 2.609 0.00 0.00 -0.205 F ATOM 48 C LIG 1 9.773 -1.552 1.563 0.00 0.00 +0.039 A ATOM 49 C LIG 1 10.649 -1.484 0.477 0.00 0.00 +0.007 A ATOM 50 C LIG 1 10.363 -0.661 -0.625 0.00 0.00 -0.041 A ATOM 51 C LIG 1 9.158 0.058 -0.638 0.00 0.00 +0.020 A BRANCH 50 52 ATOM 52 C LIG 1 11.314 -0.569 -1.798 0.00 0.00 +0.093 C BRANCH 52 53 ATOM 53 C LIG 1 12.761 -0.322 -1.392 0.00 0.00 +0.074 A ATOM 54 C LIG 1 13.195 1.033 -0.961 0.00 0.00 +0.011 A ATOM 55 C LIG 1 14.530 1.185 -0.591 0.00 0.00 +0.050 A ATOM 56 C LIG 1 15.018 2.428 -0.169 0.00 0.00 +0.014 A ATOM 57 C LIG 1 14.162 3.526 -0.116 0.00 0.00 +0.001 A ATOM 58 C LIG 1 12.825 3.382 -0.484 0.00 0.00 +0.001 A ATOM 59 C LIG 1 15.428 0.021 -0.649 0.00 0.00 +0.272 A ATOM 60 O LIG 1 16.610 0.108 -0.336 0.00 0.00 -0.266 OA ATOM 61 N LIG 1 14.865 -1.157 -1.072 0.00 0.00 -0.242 N ATOM 62 H LIG 1 15.472 -1.970 -1.120 0.00 0.00 +0.192 HD ATOM 63 C LIG 1 12.340 2.140 -0.908 0.00 0.00 +0.010 A ATOM 64 N LIG 1 13.568 -1.342 -1.435 0.00 0.00 -0.175 NA ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 40 45 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 13