REMARK Name = BDB064970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.000 4.453 -1.868 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -5.824 4.806 -0.992 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -5.002 3.763 -0.579 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -5.409 2.346 -0.713 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -4.230 1.450 -0.566 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.069 0.058 -0.816 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -2.785 -0.297 -0.671 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.154 0.810 -0.235 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -2.983 1.888 -0.173 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -2.648 3.290 0.176 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -3.956 4.070 0.416 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -5.617 5.980 -0.685 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -5.056 -0.788 -1.246 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -6.366 -0.903 -0.721 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -7.412 -1.494 -1.451 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -8.716 -1.539 -0.929 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -9.004 -1.045 0.349 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -7.963 -0.524 1.132 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.148 -2.081 -2.809 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -5.721 -2.595 -2.853 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -6.665 -0.466 0.584 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -4.765 -1.459 -2.529 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 -10.369 -1.128 0.825 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -11.152 -0.046 1.160 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -12.365 -0.556 1.525 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -13.525 0.185 1.957 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -12.427 -1.898 1.448 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -11.215 -2.244 1.003 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -8.188 -0.014 2.533 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -7.032 0.111 3.251 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -8.749 1.230 2.547 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -0.730 0.751 0.086 0.00 0.00 +0.108 C ATOM 33 C LIG 1 -0.483 -0.094 1.348 0.00 0.00 +0.027 C ATOM 34 C LIG 1 0.935 -0.652 1.372 0.00 0.00 +0.005 C ATOM 35 C LIG 1 1.159 -1.627 0.203 0.00 0.00 -0.010 C ATOM 36 C LIG 1 0.479 -1.169 -1.104 0.00 0.00 +0.005 C ATOM 37 C LIG 1 0.133 0.319 -1.118 0.00 0.00 +0.027 C BRANCH 35 38 ATOM 38 C LIG 1 2.649 -1.992 0.026 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 3.561 -0.847 -0.442 0.00 0.00 +0.085 C BRANCH 39 40 ATOM 40 N LIG 1 4.945 -1.293 -0.620 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 5.801 -0.251 -1.232 0.00 0.00 +0.120 C ATOM 42 C LIG 1 7.167 -0.508 -0.671 0.00 0.00 -0.028 A ATOM 43 C LIG 1 7.050 -1.376 0.435 0.00 0.00 -0.028 A ATOM 44 C LIG 1 8.150 -1.768 1.183 0.00 0.00 +0.019 A ATOM 45 C LIG 1 9.364 -1.259 0.761 0.00 0.00 +0.050 A ATOM 46 C LIG 1 10.705 -1.452 1.308 0.00 0.00 +0.255 C ATOM 47 O LIG 1 10.954 -2.118 2.294 0.00 0.00 -0.270 OA ATOM 48 N LIG 1 11.566 -0.753 0.504 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.896 -0.060 -0.467 0.00 0.00 +0.255 C ATOM 50 O LIG 1 11.331 0.719 -1.293 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 9.481 -0.404 -0.331 0.00 0.00 +0.050 A ATOM 52 C LIG 1 8.390 0.006 -1.077 0.00 0.00 +0.019 A ATOM 53 C LIG 1 5.605 -1.720 0.633 0.00 0.00 +0.120 C BRANCH 48 54 ATOM 54 C LIG 1 12.976 -0.593 0.823 0.00 0.00 +0.171 C ATOM 55 C LIG 1 13.186 0.744 1.542 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.297 1.352 2.133 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.481 1.215 1.552 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.630 2.085 2.044 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.564 0.718 0.870 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.661 1.265 0.940 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 15.349 -0.563 0.095 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.909 -0.690 -0.380 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 8 32 TORSDOF 8