REMARK Name = BDB004530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.044 0.107 1.366 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.014 0.300 0.190 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.412 0.143 0.835 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.506 -0.084 -0.196 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.506 0.878 -0.038 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.626 0.947 -0.841 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.724 0.017 -1.872 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.713 -0.932 -2.087 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.092 0.049 -2.917 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.164 1.759 0.969 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.681 2.586 1.231 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.589 -0.978 -1.253 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.909 1.476 1.488 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.334 2.186 2.299 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.156 -0.950 1.944 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.075 -0.896 3.192 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.445 -1.527 2.975 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.302 -2.990 2.585 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.447 -3.148 1.337 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.098 -2.427 1.443 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.794 -0.592 2.434 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.265 -1.420 2.728 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.764 1.521 -0.686 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.804 1.384 -2.085 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.045 0.175 -2.618 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.577 2.471 -2.931 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.619 2.275 -4.640 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.302 3.725 -2.393 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.253 3.884 -1.009 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.479 2.792 -0.164 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.009 -0.107 0.035 0.00 0.00 -0.311 N ATOM 32 H LIG 1 1.914 0.896 -0.072 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.177 -0.736 0.941 0.00 0.00 +0.231 C ATOM 34 O LIG 1 1.380 -1.871 1.367 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 N LIG 1 5.904 0.601 -0.974 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 5.730 -0.543 -0.043 0.00 0.00 +0.087 C ATOM 37 C LIG 1 4.358 -0.530 0.624 0.00 0.00 +0.037 C ATOM 38 C LIG 1 3.249 -0.726 -0.419 0.00 0.00 +0.075 C ATOM 39 C LIG 1 3.656 -0.192 -1.798 0.00 0.00 +0.037 C ATOM 40 C LIG 1 4.654 0.956 -1.675 0.00 0.00 +0.087 C BRANCH 35 41 ATOM 41 C LIG 1 7.000 0.308 -1.947 0.00 0.00 +0.205 C BRANCH 41 43 ATOM 42 O LIG 1 9.403 -0.010 -1.673 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 8.360 0.482 -1.272 0.00 0.00 +0.319 C BRANCH 43 44 ATOM 44 O LIG 1 8.291 1.308 -0.196 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 7.339 1.539 -0.077 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 6