REMARK Name = BDB062406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 -0.249 -2.501 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.382 -1.316 -3.371 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.256 -1.795 -3.560 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.592 0.478 -2.305 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -4.174 0.484 -0.617 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.443 1.523 -1.223 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.192 1.290 -1.809 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -1.662 0.001 -1.816 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -2.351 -1.044 -1.202 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.590 -0.799 -0.603 0.00 0.00 +0.009 A BRANCH 5 14 ATOM 11 C LIG 1 -8.093 1.137 1.089 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -7.800 -0.052 0.386 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -6.535 -0.243 -0.176 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -5.513 0.715 -0.030 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -5.815 1.885 0.688 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -7.087 2.098 1.234 0.00 0.00 +0.025 A BRANCH 11 21 ATOM 17 C LIG 1 -11.744 4.601 2.815 0.00 0.00 +0.105 C ATOM 18 N LIG 1 -11.409 3.179 2.814 0.00 0.00 -0.302 NA ATOM 19 C LIG 1 -11.529 2.582 1.464 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -10.183 2.259 0.778 0.00 0.00 +0.120 C ATOM 21 N LIG 1 -9.400 1.309 1.606 0.00 0.00 -0.326 N ATOM 22 C LIG 1 -9.469 1.569 3.064 0.00 0.00 +0.120 C ATOM 23 C LIG 1 -10.066 2.957 3.392 0.00 0.00 +0.103 C ENDBRANCH 11 21 BRANCH 12 24 ATOM 24 N LIG 1 -8.843 -1.003 0.326 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -9.676 -0.674 0.810 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -8.778 -2.292 -0.143 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -7.814 -2.859 -0.644 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -10.040 -3.055 0.082 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -11.307 -2.756 -0.576 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -12.375 -3.544 -0.332 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -12.268 -4.708 0.579 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -13.230 -5.430 0.802 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -11.030 -4.913 1.137 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -10.945 -5.729 1.732 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -9.938 -4.120 0.892 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -11.373 -1.620 -1.547 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -12.532 -1.622 -2.262 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -11.323 -0.417 -0.913 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -10.368 -1.641 -2.452 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 12 24 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 2 40 ATOM 40 C LIG 1 0.764 -1.626 -4.197 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 1.866 -2.364 -3.438 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 2.951 -2.614 -4.334 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 4.221 -2.208 -3.821 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 4.384 -0.683 -3.813 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 5.724 -0.258 -3.576 0.00 0.00 -0.375 OA BRANCH 45 46 ATOM 46 C LIG 1 6.234 -0.526 -2.270 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 5.656 0.393 -1.194 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 6.263 0.063 0.055 0.00 0.00 -0.376 OA BRANCH 48 49 ATOM 49 C LIG 1 5.852 0.904 1.139 0.00 0.00 +0.178 C BRANCH 49 50 ATOM 50 C LIG 1 6.494 2.300 1.091 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 N LIG 1 7.935 2.228 0.836 0.00 0.00 -0.341 N ATOM 52 H LIG 1 8.110 1.714 -0.039 0.00 0.00 +0.146 HD BRANCH 51 53 ATOM 53 C LIG 1 8.809 1.783 1.830 0.00 0.00 +0.040 A ATOM 54 C LIG 1 9.967 1.083 1.506 0.00 0.00 +0.070 A ATOM 55 C LIG 1 10.440 0.579 0.215 0.00 0.00 +0.256 C ATOM 56 N LIG 1 11.627 -0.065 0.447 0.00 0.00 -0.222 N ATOM 57 C LIG 1 11.992 0.027 1.758 0.00 0.00 +0.255 C ATOM 58 O LIG 1 13.006 -0.376 2.295 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 9.866 0.744 -0.846 0.00 0.00 -0.269 OA ATOM 60 C LIG 1 10.917 0.729 2.451 0.00 0.00 +0.051 A ATOM 61 C LIG 1 10.784 1.048 3.785 0.00 0.00 +0.014 A ATOM 62 C LIG 1 9.641 1.758 4.152 0.00 0.00 +0.003 A ATOM 63 C LIG 1 8.677 2.130 3.184 0.00 0.00 +0.024 A BRANCH 56 64 ATOM 64 C LIG 1 12.436 -0.649 -0.616 0.00 0.00 +0.171 C ATOM 65 C LIG 1 12.821 -2.080 -0.241 0.00 0.00 +0.240 C ATOM 66 O LIG 1 11.987 -2.936 0.057 0.00 0.00 -0.273 OA ATOM 67 N LIG 1 14.165 -2.362 -0.183 0.00 0.00 -0.255 N ATOM 68 H LIG 1 14.384 -3.302 0.119 0.00 0.00 +0.158 HD ATOM 69 C LIG 1 15.175 -1.458 0.032 0.00 0.00 +0.219 C ATOM 70 O LIG 1 16.274 -1.834 0.432 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 14.856 0.002 -0.188 0.00 0.00 +0.098 C ATOM 72 C LIG 1 13.626 0.203 -1.056 0.00 0.00 +0.041 C ENDBRANCH 56 64 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 20