REMARK Name = BDB039962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.123 0.652 -1.376 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.031 1.322 -1.798 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.186 2.421 -2.297 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.166 0.430 -1.531 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.511 0.649 -1.770 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.420 -0.358 -1.417 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.929 -1.564 -0.857 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.556 -1.773 -0.620 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.685 -0.744 -0.967 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.198 -0.664 -0.838 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.881 0.797 -1.007 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.533 0.362 -0.974 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.457 1.143 -1.437 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.753 2.408 -1.949 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.066 2.877 -1.990 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.111 2.084 -1.523 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.080 -0.125 -0.450 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.389 -0.152 -1.291 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.478 -1.593 -1.152 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.052 -1.631 -0.864 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.332 0.209 1.032 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.232 1.240 1.084 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.246 -0.521 1.990 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.028 -1.218 2.304 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.750 -0.917 1.911 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.929 -1.796 2.458 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 5.674 -2.686 3.189 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.931 -2.328 3.087 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.042 -3.051 -0.013 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.124 -3.666 -0.808 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.418 -2.836 1.177 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.013 -3.972 0.229 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.906 -0.174 -1.665 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.748 0.419 -0.625 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.610 -0.150 0.724 0.00 0.00 +0.095 C ATOM 36 C LIG 1 -6.763 1.294 1.286 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -8.192 1.683 1.664 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -6.316 1.740 -0.136 0.00 0.00 +0.095 C BRANCH 36 39 ATOM 39 C LIG 1 -5.768 1.629 2.383 0.00 0.00 +0.222 C ATOM 40 F LIG 1 -5.785 2.975 2.584 0.00 0.00 -0.248 F ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8