REMARK Name = BDB022576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.607 -0.162 -0.257 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.555 1.253 -0.253 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.689 1.879 -0.382 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.857 1.119 -0.501 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.816 -0.286 -0.499 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.564 -0.915 -0.377 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.766 1.964 -0.140 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -2.226 2.563 -1.404 0.00 0.00 +0.110 C ATOM 9 C LIG 1 -3.131 3.740 -0.996 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -3.071 3.797 0.536 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -4.406 3.209 1.011 0.00 0.00 +0.089 C ATOM 12 N LIG 1 -5.042 2.659 -0.193 0.00 0.00 -0.305 NA ATOM 13 C LIG 1 -6.494 2.590 -0.084 0.00 0.00 +0.104 C ATOM 14 C LIG 1 -4.607 3.515 -1.297 0.00 0.00 +0.089 C ATOM 15 C LIG 1 -1.839 2.979 0.908 0.00 0.00 +0.110 C ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 C LIG 1 3.055 -1.073 -0.618 0.00 0.00 +0.018 A ATOM 17 C LIG 1 3.229 -2.028 -1.629 0.00 0.00 +0.131 A ATOM 18 F LIG 1 2.260 -2.241 -2.534 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.405 -2.765 -1.746 0.00 0.00 +0.039 A ATOM 20 C LIG 1 5.445 -2.559 -0.843 0.00 0.00 +0.008 A ATOM 21 C LIG 1 5.312 -1.614 0.185 0.00 0.00 -0.033 A ATOM 22 C LIG 1 4.116 -0.881 0.288 0.00 0.00 +0.016 A BRANCH 21 23 ATOM 23 C LIG 1 6.443 -1.390 1.168 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 N LIG 1 7.655 -0.849 0.531 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 7.459 0.547 0.081 0.00 0.00 +0.113 C ATOM 26 C LIG 1 8.754 1.148 -0.489 0.00 0.00 +0.175 C ATOM 27 O LIG 1 9.819 1.095 0.469 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 10.053 -0.263 0.860 0.00 0.00 +0.175 C ATOM 29 C LIG 1 8.790 -0.887 1.476 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 16 BRANCH 1 31 ATOM 30 C LIG 1 -2.272 -2.037 -0.087 0.00 0.00 +0.248 C ATOM 31 N LIG 1 -1.899 -0.713 -0.113 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.608 0.017 -0.061 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.539 -3.009 -0.251 0.00 0.00 -0.270 OA BRANCH 30 41 ATOM 34 C LIG 1 -6.710 -0.808 2.015 0.00 0.00 +0.047 C ATOM 35 C LIG 1 -5.862 -1.699 1.159 0.00 0.00 -0.014 A ATOM 36 C LIG 1 -6.420 -2.845 0.583 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -7.720 -3.110 0.788 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.655 -3.727 -0.186 0.00 0.00 -0.014 A ATOM 39 C LIG 1 -6.283 -4.943 -0.798 0.00 0.00 +0.047 C ATOM 40 C LIG 1 -4.303 -3.433 -0.403 0.00 0.00 +0.019 A ATOM 41 C LIG 1 -3.726 -2.280 0.150 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -4.506 -1.421 0.939 0.00 0.00 +0.019 A ENDBRANCH 30 41 ENDBRANCH 1 31 TORSDOF 6