REMARK Name = BDB008095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.662 0.428 -0.087 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.197 -0.877 -0.522 0.00 0.00 +0.109 C ATOM 3 C LIG 1 0.257 -1.081 -0.088 0.00 0.00 +0.038 C ATOM 4 C LIG 1 1.137 0.193 -0.162 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.462 1.220 -1.089 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -0.930 1.594 -0.571 0.00 0.00 +0.109 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.766 0.974 0.181 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.854 2.001 0.288 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -3.516 1.847 0.200 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -3.041 0.609 -0.021 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -3.853 -0.452 -0.154 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -5.185 -0.249 -0.063 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -8.579 1.734 -3.286 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -8.129 1.009 -2.012 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -7.752 1.933 -0.903 0.00 0.00 -0.282 NA ATOM 16 C LIG 1 -7.250 1.232 0.308 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -8.062 0.002 0.583 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -8.094 -0.673 1.775 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -7.583 -0.423 2.610 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -8.919 -1.773 1.666 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.449 -1.772 0.373 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -10.344 -2.797 0.008 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -10.672 -3.787 0.942 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -10.125 -3.764 2.223 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -9.238 -2.755 2.611 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -8.906 -0.643 -0.295 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.140 -0.126 -1.669 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -8.674 3.048 -0.596 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -9.995 2.831 0.162 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -10.825 2.006 -0.511 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -9.774 2.296 1.387 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 32 ATOM 32 N LIG 1 2.525 -0.165 -0.553 0.00 0.00 -0.299 NA ATOM 33 C LIG 1 3.207 -1.051 0.408 0.00 0.00 +0.085 C ATOM 34 C LIG 1 4.245 -0.348 1.287 0.00 0.00 +0.023 C ATOM 35 C LIG 1 5.320 0.387 0.463 0.00 0.00 +0.024 C ATOM 36 C LIG 1 4.845 0.648 -0.974 0.00 0.00 +0.023 C ATOM 37 C LIG 1 3.351 0.971 -0.980 0.00 0.00 +0.085 C BRANCH 35 38 ATOM 38 C LIG 1 6.701 -0.243 0.467 0.00 0.00 -0.009 A ATOM 39 C LIG 1 6.920 -1.614 0.345 0.00 0.00 +0.129 A ATOM 40 F LIG 1 5.890 -2.460 0.221 0.00 0.00 -0.205 F ATOM 41 C LIG 1 8.209 -2.151 0.337 0.00 0.00 +0.061 A ATOM 42 C LIG 1 9.344 -1.339 0.455 0.00 0.00 +0.030 A ATOM 43 C LIG 1 9.129 0.038 0.538 0.00 0.00 +0.023 A ATOM 44 C LIG 1 7.833 0.579 0.553 0.00 0.00 +0.008 A BRANCH 42 45 ATOM 45 N LIG 1 10.588 -1.960 0.377 0.00 0.00 -0.333 N ATOM 46 H LIG 1 10.566 -2.835 0.902 0.00 0.00 +0.147 HD BRANCH 45 47 ATOM 47 C LIG 1 11.895 -1.300 0.511 0.00 0.00 +0.158 C ATOM 48 C LIG 1 12.063 -0.524 1.824 0.00 0.00 +0.239 C ATOM 49 O LIG 1 11.632 -0.915 2.908 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 12.809 0.631 1.752 0.00 0.00 -0.255 N ATOM 51 H LIG 1 12.925 1.133 2.623 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 13.623 1.033 0.724 0.00 0.00 +0.219 C ATOM 53 O LIG 1 14.397 1.976 0.863 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 13.586 0.201 -0.536 0.00 0.00 +0.098 C ATOM 55 C LIG 1 12.232 -0.463 -0.721 0.00 0.00 +0.041 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 35 38 ENDBRANCH 4 32 TORSDOF 8