REMARK Name = BDB038460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.712 1.978 1.185 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.383 1.759 1.150 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.920 0.508 0.917 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.779 -0.564 0.730 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.155 -0.353 0.809 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.620 0.936 1.052 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.478 0.360 0.878 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.207 -0.810 0.734 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.849 -1.969 0.629 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.624 -0.422 0.745 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.740 -1.230 0.620 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.000 -0.618 0.656 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.087 0.787 0.827 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.941 1.596 0.954 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.705 0.958 0.908 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.327 1.532 1.010 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.039 3.088 1.125 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.316 3.551 1.196 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.422 3.517 2.261 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.447 3.765 0.103 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.260 -1.451 0.528 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 7.103 -1.004 -0.593 0.00 0.00 -0.293 NA ATOM 23 C LIG 1 6.603 -1.524 -1.889 0.00 0.00 +0.123 C ATOM 24 C LIG 1 7.587 -2.706 -1.802 0.00 0.00 +0.194 C ATOM 25 F LIG 1 8.300 -2.986 -2.917 0.00 0.00 -0.243 F ATOM 26 C LIG 1 8.298 -1.869 -0.722 0.00 0.00 +0.123 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -4.094 -1.463 0.638 0.00 0.00 +0.079 A ATOM 28 N LIG 1 -4.128 -2.570 1.462 0.00 0.00 -0.266 N ATOM 29 C LIG 1 -3.312 -2.830 2.627 0.00 0.00 +0.173 C ATOM 30 N LIG 1 -5.061 -3.479 1.112 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 -5.649 -2.931 0.049 0.00 0.00 +0.146 A ATOM 32 C LIG 1 -5.103 -1.681 -0.291 0.00 0.00 +0.064 A BRANCH 32 33 ATOM 33 C LIG 1 -5.504 -0.723 -1.459 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -6.475 -0.899 -2.412 0.00 0.00 -0.316 N ATOM 35 C LIG 1 -7.359 -2.016 -2.597 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -6.454 0.216 -3.195 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -5.530 1.038 -2.763 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.929 0.445 -1.680 0.00 0.00 -0.129 NA ENDBRANCH 32 33 ENDBRANCH 5 27 BRANCH 1 39 ATOM 39 N LIG 1 -3.219 3.265 1.424 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -3.973 3.446 0.764 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -1.821 4.776 0.058 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.247 4.354 1.456 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8