REMARK Name = BDB010057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.590 -1.647 -0.752 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.498 -1.132 -0.066 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.354 -1.681 -0.610 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.830 -2.538 -1.586 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.056 -3.319 -2.355 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.249 -3.180 -2.052 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.805 -2.376 -1.125 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.016 -1.580 -0.377 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.187 -2.509 -1.667 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.163 -3.329 0.317 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -6.230 -2.180 0.072 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.877 -2.414 -0.212 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.998 -1.353 -0.472 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.499 -0.047 -0.488 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.848 0.196 -0.219 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.708 -0.866 0.059 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.173 -4.035 -2.878 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.388 -4.067 -2.793 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 1.470 -4.794 -3.766 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 0.504 -4.615 -3.673 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.570 -0.728 0.569 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.061 0.143 0.662 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.022 -0.522 0.541 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.404 0.464 -0.574 0.00 0.00 +0.025 C ATOM 25 C LIG 1 4.901 0.802 -0.545 0.00 0.00 -0.012 C ATOM 26 C LIG 1 5.247 1.811 -1.639 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.315 1.336 0.832 0.00 0.00 +0.003 C ATOM 28 C LIG 1 4.931 0.370 1.948 0.00 0.00 +0.002 C ATOM 29 C LIG 1 3.444 0.032 1.911 0.00 0.00 +0.022 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 -1.560 -0.300 1.130 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.156 1.145 0.915 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.105 1.763 -0.343 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.710 3.099 -0.468 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.359 3.851 0.661 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.432 3.245 1.922 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.826 1.910 2.046 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.046 5.300 0.526 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.020 6.143 0.598 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.911 5.703 1.498 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.662 5.572 -0.657 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8