REMARK Name = BDB058973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.467 0.124 0.298 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -0.803 1.438 0.323 0.00 0.00 +0.125 C ATOM 3 C LIG 1 0.726 1.266 0.234 0.00 0.00 +0.127 C ATOM 4 N LIG 1 1.268 0.318 1.219 0.00 0.00 -0.294 N ATOM 5 C LIG 1 2.593 -0.102 1.255 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.989 -1.057 1.920 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.276 -0.386 2.034 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.901 -0.913 1.192 0.00 0.00 +0.125 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.588 0.582 0.413 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.914 1.918 0.621 0.00 0.00 +0.135 A ATOM 11 F LIG 1 3.306 2.636 1.577 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.879 2.534 -0.167 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.543 1.800 -1.155 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.261 0.438 -1.345 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.267 -0.164 -0.559 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 5.982 -0.369 -2.403 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.495 -0.197 -2.375 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.306 -0.884 -1.337 0.00 0.00 +0.011 A ATOM 19 C LIG 1 9.684 -0.677 -1.368 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.520 -1.287 -0.424 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.971 -2.107 0.559 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.593 -2.317 0.598 0.00 0.00 +0.001 A ATOM 23 C LIG 1 10.258 0.192 -2.408 0.00 0.00 +0.272 A ATOM 24 O LIG 1 11.464 0.398 -2.478 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.364 0.752 -3.287 0.00 0.00 -0.242 N ATOM 26 H LIG 1 9.744 1.353 -4.013 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 7.760 -1.709 -0.347 0.00 0.00 +0.010 A ATOM 28 N LIG 1 8.018 0.573 -3.286 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 33 ATOM 29 C LIG 1 -4.935 -0.901 -0.143 0.00 0.00 +0.080 A ATOM 30 N LIG 1 -5.569 0.282 -0.104 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 -4.827 1.384 0.067 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -3.493 1.340 0.194 0.00 0.00 -0.199 NA ATOM 33 C LIG 1 -2.859 0.155 0.168 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -3.568 -1.010 -0.025 0.00 0.00 +0.072 A BRANCH 29 38 ATOM 35 C LIG 1 -7.485 -4.181 -0.955 0.00 0.00 +0.117 A ATOM 36 N LIG 1 -7.348 -3.203 -1.856 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -6.529 -2.171 -1.536 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -5.805 -2.061 -0.349 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -5.981 -3.094 0.589 0.00 0.00 +0.069 A ATOM 40 C LIG 1 -6.825 -4.170 0.263 0.00 0.00 +0.056 A BRANCH 39 41 ATOM 41 C LIG 1 -5.288 -3.083 1.925 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.951 -3.321 1.817 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.758 -4.033 2.784 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.409 -1.903 2.589 0.00 0.00 -0.166 F ENDBRANCH 39 41 BRANCH 35 45 ATOM 45 N LIG 1 -8.298 -5.250 -1.312 0.00 0.00 -0.343 N ATOM 46 H LIG 1 -9.015 -5.431 -0.620 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -8.702 -5.024 -2.219 0.00 0.00 +0.144 HD ENDBRANCH 35 45 ENDBRANCH 29 38 BRANCH 31 48 ATOM 48 N LIG 1 -5.462 2.611 0.079 0.00 0.00 -0.295 N ATOM 49 C LIG 1 -6.923 2.604 0.202 0.00 0.00 +0.136 C ATOM 50 C LIG 1 -7.443 4.050 0.227 0.00 0.00 +0.179 C ATOM 51 O LIG 1 -6.922 4.833 1.314 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 -5.630 4.398 1.765 0.00 0.00 +0.179 C ATOM 53 C LIG 1 -4.767 3.763 0.662 0.00 0.00 +0.136 C ENDBRANCH 31 48 ENDBRANCH 1 33 TORSDOF 8