REMARK Name = BDB040309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.137 0.616 1.053 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.500 -0.012 -0.023 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.791 -0.076 -1.202 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.709 -0.653 0.508 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.645 -1.416 -0.166 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.717 -1.938 0.569 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.798 -1.681 1.960 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.840 -0.895 2.629 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.789 -0.390 1.869 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.373 0.454 2.283 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.337 2.164 -0.248 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.120 1.444 -0.169 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.357 1.345 1.007 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.844 1.989 2.151 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.038 2.708 2.117 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.769 2.792 0.934 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.190 2.255 -1.617 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.379 2.371 -2.958 0.00 0.00 +0.087 C ATOM 19 C LIG 1 5.384 3.433 -3.441 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.407 2.977 -4.197 0.00 0.00 -0.206 F ATOM 21 F LIG 1 4.856 4.489 -4.099 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.732 3.688 -1.961 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.325 1.203 -1.604 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 6.119 -0.903 0.722 0.00 0.00 +0.151 C ATOM 25 N LIG 1 5.745 -1.093 -0.652 0.00 0.00 -0.320 N ATOM 26 C LIG 1 5.838 -0.203 -1.691 0.00 0.00 +0.134 A ATOM 27 N LIG 1 5.450 -0.812 -2.795 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 5.071 -2.091 -2.473 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 5.243 -2.242 -1.183 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.927 -0.637 4.108 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -3.117 -0.990 4.662 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.971 -1.317 4.800 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.739 0.676 4.419 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -3.766 -2.793 -0.116 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -5.136 -2.310 0.111 0.00 0.00 -0.295 NA ATOM 36 C LIG 1 -5.420 -1.055 -0.611 0.00 0.00 +0.119 C ATOM 37 C LIG 1 -6.750 -0.464 -0.070 0.00 0.00 +0.076 C ATOM 38 C LIG 1 -7.210 0.698 -0.948 0.00 0.00 +0.042 C ATOM 39 C LIG 1 -7.850 -1.537 0.074 0.00 0.00 +0.037 C ATOM 40 C LIG 1 -7.485 -2.810 -0.679 0.00 0.00 +0.018 C ATOM 41 C LIG 1 -6.115 -3.354 -0.250 0.00 0.00 +0.085 C BRANCH 37 42 ATOM 42 O LIG 1 -6.501 0.071 1.240 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 -5.995 -0.623 1.705 0.00 0.00 +0.210 HD ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8