REMARK Name = BDB058972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.851 0.190 0.762 0.00 0.00 +0.164 A ATOM 2 N LIG 1 -4.200 -1.069 0.461 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -3.241 -2.014 0.400 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.924 -1.707 0.723 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -0.812 -2.720 0.776 0.00 0.00 +0.059 C ATOM 6 C LIG 1 0.335 -2.276 1.680 0.00 0.00 +0.113 C ATOM 7 N LIG 1 0.771 -0.934 1.331 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -0.260 0.101 1.390 0.00 0.00 +0.163 C ATOM 9 C LIG 1 2.126 -0.692 1.139 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.967 -1.583 1.035 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -1.653 -0.374 1.031 0.00 0.00 +0.067 A ATOM 12 N LIG 1 -2.609 0.576 1.058 0.00 0.00 -0.230 NA ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 2.607 0.694 1.020 0.00 0.00 +0.072 A ATOM 14 C LIG 1 2.522 1.571 2.096 0.00 0.00 +0.135 A ATOM 15 F LIG 1 1.960 1.192 3.252 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.019 2.865 1.987 0.00 0.00 +0.039 A ATOM 17 C LIG 1 3.632 3.275 0.801 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.768 2.388 -0.281 0.00 0.00 -0.041 A ATOM 19 C LIG 1 3.234 1.094 -0.167 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 4.438 2.863 -1.553 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 5.263 1.802 -2.270 0.00 0.00 +0.074 A ATOM 22 C LIG 1 6.558 1.353 -1.697 0.00 0.00 +0.011 A ATOM 23 C LIG 1 7.252 0.365 -2.393 0.00 0.00 +0.050 A ATOM 24 C LIG 1 8.475 -0.121 -1.913 0.00 0.00 +0.014 A ATOM 25 C LIG 1 9.006 0.386 -0.728 0.00 0.00 +0.001 A ATOM 26 C LIG 1 8.319 1.378 -0.031 0.00 0.00 +0.001 A ATOM 27 C LIG 1 6.688 -0.161 -3.648 0.00 0.00 +0.272 A ATOM 28 O LIG 1 7.270 -1.019 -4.301 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 5.483 0.371 -4.038 0.00 0.00 -0.242 N ATOM 30 H LIG 1 5.078 0.019 -4.901 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 7.099 1.864 -0.511 0.00 0.00 +0.010 A ATOM 32 N LIG 1 4.774 1.325 -3.378 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 13 BRANCH 1 36 ATOM 33 C LIG 1 -7.064 2.955 1.002 0.00 0.00 +0.117 A ATOM 34 N LIG 1 -7.273 1.662 1.263 0.00 0.00 -0.240 NA ATOM 35 C LIG 1 -6.208 0.826 1.158 0.00 0.00 +0.125 A ATOM 36 C LIG 1 -4.911 1.202 0.801 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -4.730 2.568 0.502 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -5.828 3.444 0.617 0.00 0.00 +0.056 A BRANCH 37 39 ATOM 39 C LIG 1 -3.409 3.132 0.040 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.503 3.283 1.046 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.540 4.385 -0.496 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.807 2.403 -0.938 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 43 ATOM 43 N LIG 1 -8.166 3.796 1.084 0.00 0.00 -0.343 N ATOM 44 H LIG 1 -7.997 4.595 1.685 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -8.948 3.233 1.413 0.00 0.00 +0.144 HD ENDBRANCH 33 43 ENDBRANCH 1 36 BRANCH 3 46 ATOM 46 N LIG 1 -3.674 -3.250 -0.006 0.00 0.00 -0.310 N ATOM 47 C LIG 1 -4.851 -3.832 0.651 0.00 0.00 +0.134 C ATOM 48 C LIG 1 -5.723 -4.575 -0.372 0.00 0.00 +0.178 C ATOM 49 O LIG 1 -4.956 -5.533 -1.120 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 -3.917 -4.861 -1.847 0.00 0.00 +0.178 C ATOM 51 C LIG 1 -2.940 -4.140 -0.903 0.00 0.00 +0.134 C ENDBRANCH 3 46 TORSDOF 7