REMARK Name = BDB050109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.273 -0.999 1.021 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -0.927 -2.275 1.771 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -2.055 -3.340 1.777 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -3.373 -2.687 1.969 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -3.332 -2.086 2.791 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.629 -1.834 0.777 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -3.735 -2.723 -0.494 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -2.535 -3.553 -0.695 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -2.126 -4.034 -1.929 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -1.290 -4.931 -2.046 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -2.735 -3.399 -3.152 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -2.038 -4.228 0.505 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -2.543 -0.794 0.603 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.997 1.704 0.302 0.00 0.00 -0.047 A ATOM 15 C LIG 1 1.209 1.243 -0.758 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.150 0.361 -0.525 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -0.154 -0.066 0.774 0.00 0.00 -0.021 A ATOM 18 C LIG 1 0.643 0.389 1.831 0.00 0.00 +0.008 A ATOM 19 C LIG 1 1.705 1.269 1.599 0.00 0.00 +0.004 A BRANCH 14 20 ATOM 20 C LIG 1 3.147 2.650 0.051 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.288 2.043 -0.767 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 4.945 0.843 -0.086 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.079 0.472 -0.868 0.00 0.00 -0.488 OA BRANCH 23 25 ATOM 24 C LIG 1 7.967 -0.901 -1.219 0.00 0.00 +0.161 A ATOM 25 C LIG 1 6.828 -0.598 -0.445 0.00 0.00 +0.162 A ATOM 26 C LIG 1 6.526 -1.382 0.675 0.00 0.00 +0.049 A ATOM 27 C LIG 1 7.345 -2.456 1.026 0.00 0.00 +0.004 A ATOM 28 C LIG 1 8.470 -2.754 0.264 0.00 0.00 +0.004 A ATOM 29 C LIG 1 8.781 -1.980 -0.856 0.00 0.00 +0.049 A BRANCH 24 31 ATOM 30 C LIG 1 9.300 -0.397 -3.137 0.00 0.00 +0.277 C ATOM 31 O LIG 1 8.196 -0.085 -2.300 0.00 0.00 -0.491 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 32 ATOM 32 C LIG 1 -2.982 0.424 -0.132 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -3.164 1.589 0.608 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -3.203 0.336 -1.339 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.942 1.692 2.032 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -3.829 0.990 3.027 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -3.854 2.483 2.938 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -3.341 2.841 -0.135 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -4.781 3.272 -0.361 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -5.084 4.601 -0.738 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 -3.803 5.760 -0.935 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.418 4.986 -0.963 0.00 0.00 +0.060 A ATOM 43 CL LIG 1 -6.860 6.598 -1.414 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -7.452 4.057 -0.830 0.00 0.00 +0.021 A ATOM 45 C LIG 1 -7.164 2.742 -0.482 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -5.843 2.353 -0.257 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 13 32 TORSDOF 11