REMARK Name = BDB040025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.412 -1.821 0.046 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.340 -0.770 0.583 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.018 0.342 0.959 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.734 -1.225 0.638 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.838 -0.565 1.147 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.079 -1.216 1.098 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.157 -2.512 0.530 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.021 -3.176 0.026 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.805 -2.505 0.103 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.437 -2.954 -0.297 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.057 -0.803 0.172 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.643 -0.774 0.243 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.827 -1.862 -0.108 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.457 -3.012 -0.596 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.846 -3.075 -0.706 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.629 -1.990 -0.322 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.986 0.472 0.620 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.468 1.351 1.794 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.380 0.721 2.727 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.112 0.115 1.637 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.425 1.215 -0.647 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.290 1.587 -1.319 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.317 2.999 -2.990 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.706 3.166 -1.613 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.320 2.403 -0.536 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.883 2.909 0.544 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.649 3.987 0.173 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.550 4.118 -1.130 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 -3.107 -4.566 -0.545 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.380 -5.017 -0.701 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.522 -4.657 -1.771 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.473 -5.481 0.236 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.319 -0.569 1.679 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -6.035 0.393 0.841 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -5.372 1.682 0.577 0.00 0.00 +0.082 C ATOM 36 C LIG 1 -6.279 2.298 -0.503 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -7.076 1.133 -1.083 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.456 -0.106 -0.464 0.00 0.00 +0.085 C BRANCH 35 39 ATOM 39 C LIG 1 -5.278 2.572 1.823 0.00 0.00 +0.174 C BRANCH 39 40 ATOM 40 O LIG 1 -6.528 2.612 2.511 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -6.965 1.765 2.296 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9