REMARK Name = BDB038532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.280 -0.896 1.825 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.004 -0.975 1.406 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.516 0.005 0.609 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.297 1.085 0.218 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.607 1.182 0.686 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.095 0.181 1.520 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.176 -0.131 0.199 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.580 0.759 -0.549 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.302 1.848 -1.017 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.907 0.149 -0.706 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.009 0.644 -1.379 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.180 -0.127 -1.381 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.186 -1.380 -0.719 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.055 -1.870 -0.035 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.914 -1.075 -0.043 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.577 -1.313 0.584 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.075 -3.195 0.678 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.825 -3.069 2.010 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.128 -4.050 0.201 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.260 -3.857 0.578 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.400 0.356 -2.128 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.571 0.042 -1.376 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 7.760 0.468 -2.046 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 C LIG 1 8.997 0.111 -1.226 0.00 0.00 +0.135 C ATOM 25 C LIG 1 9.101 -1.358 -0.717 0.00 0.00 +0.043 C ATOM 26 C LIG 1 9.726 -0.790 0.572 0.00 0.00 +0.006 C ATOM 27 C LIG 1 8.992 0.532 0.273 0.00 0.00 +0.043 C ATOM 28 F LIG 1 10.093 0.533 -1.912 0.00 0.00 -0.240 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.463 2.305 0.298 0.00 0.00 +0.079 A ATOM 30 N LIG 1 -4.164 3.627 0.564 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -3.021 4.148 1.282 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -5.086 4.495 0.102 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -6.006 3.710 -0.457 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.684 2.344 -0.363 0.00 0.00 +0.064 A BRANCH 34 35 ATOM 35 C LIG 1 -6.491 1.111 -0.887 0.00 0.00 +0.167 A ATOM 36 N LIG 1 -7.690 1.096 -1.554 0.00 0.00 -0.316 N ATOM 37 C LIG 1 -8.504 2.208 -1.962 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.991 -0.214 -1.777 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -7.044 -0.973 -1.284 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.099 -0.141 -0.736 0.00 0.00 -0.129 NA ENDBRANCH 34 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.728 -1.965 2.610 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -2.929 -2.596 2.643 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.207 -3.880 2.862 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.906 -2.630 2.050 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 10