REMARK Name = BDB035560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.503 -2.986 0.528 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -3.612 -2.144 0.663 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.547 -0.753 0.448 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.282 -0.233 0.090 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.130 -1.026 -0.023 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.267 -2.396 0.220 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.121 -0.440 -0.365 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.340 -1.109 -0.526 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.633 -2.285 -0.418 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.340 -0.096 -0.885 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.688 -0.269 -1.142 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.444 0.865 -1.467 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.816 2.134 -1.511 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.441 2.292 -1.250 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.717 1.146 -0.933 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.268 0.991 -0.605 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 1.782 3.645 -1.287 0.00 0.00 +0.418 C ATOM 18 F LIG 1 0.653 3.648 -2.049 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.575 4.629 -1.790 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.397 4.062 -0.051 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.929 0.747 -1.739 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.690 1.285 -0.613 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.331 0.868 0.246 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.150 1.142 -0.790 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.813 1.581 0.549 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.773 0.114 1.018 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.601 -0.306 -0.455 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.717 1.821 -2.021 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.809 0.218 0.627 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -5.267 0.972 -0.671 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -6.728 0.827 -0.193 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -6.255 -0.378 0.652 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -4.552 1.199 1.852 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.291 0.865 3.154 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.185 -0.448 3.730 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.124 2.043 3.816 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -4.274 3.043 2.979 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.541 2.512 1.740 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -7.705 0.515 -1.208 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -8.106 1.606 -2.025 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -2.540 -4.354 0.813 0.00 0.00 -0.344 N ATOM 42 H LIG 1 -1.725 -4.838 0.435 0.00 0.00 +0.146 HD BRANCH 41 44 ATOM 43 C LIG 1 -4.119 -5.328 -0.810 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -3.763 -5.135 0.656 0.00 0.00 +0.098 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 10