REMARK Name = BDB037662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.390 -1.151 -1.197 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.027 -0.991 -1.154 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.008 -1.692 -1.809 0.00 0.00 -0.255 N ATOM 4 C LIG 1 1.314 -1.423 -1.395 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.496 -0.668 -0.053 0.00 0.00 +0.167 C ATOM 6 C LIG 1 0.561 0.569 0.026 0.00 0.00 +0.057 C ATOM 7 O LIG 1 2.304 -1.838 -2.012 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.814 0.080 -0.308 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.097 0.535 0.106 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.047 -0.195 -0.505 0.00 0.00 -0.165 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.385 1.665 1.024 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.684 1.895 1.458 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.972 3.040 2.319 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.486 3.221 2.173 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.989 1.796 1.969 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.897 1.165 1.113 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.482 2.414 1.402 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.605 2.785 3.732 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.366 2.587 4.851 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 9 11 BRANCH 5 20 ATOM 20 N LIG 1 2.920 -0.372 0.124 0.00 0.00 -0.299 N ATOM 21 H LIG 1 3.527 -0.717 -0.613 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 3.439 -0.071 1.361 0.00 0.00 +0.245 C ATOM 23 O LIG 1 2.745 0.035 2.365 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 4.917 0.093 1.443 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.691 0.462 0.333 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.083 0.620 0.454 0.00 0.00 +0.056 A ATOM 27 C LIG 1 7.689 0.394 1.700 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.920 0.041 2.809 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.538 -0.103 2.682 0.00 0.00 +0.013 A BRANCH 26 30 ATOM 30 C LIG 1 7.917 0.997 -0.747 0.00 0.00 +0.417 C ATOM 31 F LIG 1 8.325 -0.093 -1.452 0.00 0.00 -0.166 F ATOM 32 F LIG 1 9.050 1.679 -0.421 0.00 0.00 -0.166 F ATOM 33 F LIG 1 7.248 1.788 -1.631 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 22 24 ENDBRANCH 5 20 BRANCH 6 34 ATOM 34 C LIG 1 1.103 1.729 -0.801 0.00 0.00 -0.001 C ATOM 35 C LIG 1 1.012 1.788 -2.309 0.00 0.00 +0.004 C ATOM 36 C LIG 1 0.227 2.761 -1.475 0.00 0.00 +0.004 C ENDBRANCH 6 34 BRANCH 3 37 ATOM 37 C LIG 1 -0.168 -2.536 -2.988 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -0.001 -4.014 -2.667 0.00 0.00 +0.025 C ENDBRANCH 3 37 BRANCH 1 39 ATOM 39 C LIG 1 -3.181 -2.191 -1.830 0.00 0.00 +0.145 C BRANCH 39 41 ATOM 40 C LIG 1 -4.186 -3.278 0.241 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -4.463 -2.601 -1.094 0.00 0.00 +0.020 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9