REMARK Name = BDB020162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.063 1.151 0.589 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.325 0.193 -0.336 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.617 0.008 -0.682 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -2.673 0.729 -0.134 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.396 1.704 0.826 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.062 1.917 1.186 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.854 -0.994 -1.699 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -1.436 -2.353 -1.778 0.00 0.00 +0.174 A ATOM 9 N LIG 1 -1.869 -2.918 -2.927 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.528 -1.935 -3.559 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -3.112 -2.192 -4.854 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -2.564 -0.766 -2.861 0.00 0.00 +0.118 A BRANCH 8 13 ATOM 13 C LIG 1 -0.644 -3.123 -0.756 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -0.786 -2.625 0.505 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.021 -4.430 -0.677 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.689 -3.123 -1.024 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.408 0.617 0.680 0.00 0.00 -0.303 N ATOM 18 H LIG 1 3.298 1.002 0.963 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.363 1.469 0.932 0.00 0.00 +0.263 C ATOM 20 O LIG 1 1.621 2.549 1.469 0.00 0.00 -0.269 OA BRANCH 17 21 ATOM 21 C LIG 1 2.424 -0.746 0.183 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 2.956 -4.393 3.646 0.00 0.00 +0.047 C ATOM 23 C LIG 1 3.567 -3.372 2.735 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.945 -3.159 2.739 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.732 -3.890 3.541 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.528 -2.193 1.926 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.726 -1.414 1.092 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.333 -1.597 1.066 0.00 0.00 -0.027 A ATOM 29 C LIG 1 2.765 -2.576 1.905 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 2.864 -0.836 -1.261 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.811 0.148 -1.917 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.364 0.121 -2.321 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.502 2.519 1.454 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -3.372 3.932 1.146 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -4.056 4.891 1.844 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -4.519 4.879 3.034 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -4.272 4.010 3.502 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -4.253 6.003 1.081 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 -3.524 5.831 -0.137 0.00 0.00 +0.251 C ATOM 40 C LIG 1 -3.315 4.334 -0.249 0.00 0.00 +0.151 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8