REMARK Name = BDB041630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.359 0.260 1.946 0.00 0.00 +0.085 C ATOM 2 C LIG 1 -1.862 -0.528 0.720 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.736 0.427 -0.143 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.869 0.100 -0.505 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.142 1.661 -0.503 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.031 2.066 0.255 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.129 3.106 0.044 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.541 3.387 1.200 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.265 2.368 2.014 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.672 1.487 1.458 0.00 0.00 +0.022 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.832 -1.048 2.574 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.432 -0.490 2.894 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -0.927 -0.662 4.212 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -0.214 -1.363 5.180 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.011 -1.918 4.853 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.525 -1.762 3.565 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 2.620 -1.282 0.818 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.387 -0.871 1.285 0.00 0.00 -0.281 N ATOM 19 H LIG 1 0.857 -0.325 0.626 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 3.517 -1.836 1.442 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 1.924 -1.135 -1.542 0.00 0.00 +0.019 C ATOM 22 C LIG 1 2.860 -0.886 -0.606 0.00 0.00 +0.022 C BRANCH 22 23 ATOM 23 C LIG 1 4.218 -0.268 -0.848 0.00 0.00 +0.124 C BRANCH 23 24 ATOM 24 N LIG 1 4.289 0.613 -2.031 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 5.691 0.854 -2.440 0.00 0.00 +0.113 C ATOM 26 C LIG 1 6.462 1.809 -1.514 0.00 0.00 +0.175 C ATOM 27 O LIG 1 5.790 3.068 -1.397 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 4.459 2.887 -0.898 0.00 0.00 +0.175 C ATOM 29 C LIG 1 3.648 1.928 -1.789 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 7 30 ATOM 30 C LIG 1 0.286 3.734 -1.163 0.00 0.00 +0.067 A ATOM 31 C LIG 1 0.982 4.950 -1.099 0.00 0.00 +0.028 A ATOM 32 C LIG 1 1.444 5.557 -2.269 0.00 0.00 +0.002 A ATOM 33 C LIG 1 1.231 4.947 -3.503 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.562 3.726 -3.572 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.097 3.114 -2.406 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -2.633 -1.720 1.081 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -3.582 -1.554 1.397 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.417 -2.902 0.399 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -1.510 -3.055 -0.412 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.378 -4.007 0.667 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.558 -4.989 -0.317 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -4.449 -6.055 -0.112 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -5.142 -6.133 1.106 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -4.954 -5.166 2.095 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -4.072 -4.106 1.879 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -4.623 -7.115 -1.172 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -4.620 -6.608 -2.436 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.792 -7.805 -1.053 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.634 -8.049 -1.138 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -2.974 2.592 -1.276 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -3.972 3.334 -0.395 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 10