REMARK Name = BDB034559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.815 0.187 -1.436 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -2.961 -0.731 -1.457 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -4.196 -0.041 -1.083 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.788 1.396 -0.719 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -2.470 1.575 -1.467 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.872 -2.028 -1.933 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -1.733 -2.446 -2.425 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -1.651 -3.720 -2.895 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -0.750 -4.008 -3.263 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -2.663 -4.641 -2.912 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -2.506 -5.769 -3.362 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -3.942 -4.185 -2.359 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.051 -2.936 -1.889 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -5.026 -5.187 -2.372 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -5.355 -5.594 -3.624 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.739 -6.292 -1.639 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -6.175 -4.678 -1.839 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -0.944 -0.088 -0.200 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 0.367 0.703 -0.218 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 0.831 -0.320 1.909 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 1.223 0.422 1.009 0.00 0.00 +0.216 C ATOM 22 N LIG 1 2.453 1.075 1.076 0.00 0.00 -0.298 N ATOM 23 C LIG 1 3.099 1.701 -0.094 0.00 0.00 +0.126 C ATOM 24 C LIG 1 4.164 2.747 0.293 0.00 0.00 +0.127 C ATOM 25 N LIG 1 5.100 2.205 1.287 0.00 0.00 -0.297 N ATOM 26 C LIG 1 4.420 1.731 2.503 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.363 0.664 2.162 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 6.073 1.347 0.781 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.674 0.479 1.612 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 7.634 -0.325 1.111 0.00 0.00 +0.128 A ATOM 31 C LIG 1 8.033 -0.302 -0.200 0.00 0.00 +0.091 A ATOM 32 C LIG 1 7.361 0.599 -0.985 0.00 0.00 +0.128 A ATOM 33 N LIG 1 6.394 1.419 -0.522 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 9.076 -1.207 -0.739 0.00 0.00 +0.420 C ATOM 35 F LIG 1 8.551 -2.337 -1.285 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.823 -0.631 -1.722 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.964 -1.625 0.204 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -3.529 1.553 0.679 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.580 1.722 1.534 0.00 0.00 +0.126 A ATOM 40 C LIG 1 -5.926 1.813 1.183 0.00 0.00 +0.084 A ATOM 41 C LIG 1 -6.887 1.985 2.180 0.00 0.00 +0.130 A ATOM 42 F LIG 1 -8.178 2.070 1.831 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -6.537 2.070 3.519 0.00 0.00 +0.077 A ATOM 44 C LIG 1 -5.197 1.979 3.858 0.00 0.00 +0.130 A ATOM 45 F LIG 1 -4.836 2.059 5.146 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -4.219 1.806 2.882 0.00 0.00 +0.084 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9