REMARK Name = BDB037504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.312 -0.771 -2.581 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.313 -0.876 -1.603 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.121 -0.636 -0.254 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.360 -0.929 0.388 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.295 -1.203 -0.535 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.204 -0.250 0.305 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.311 -0.768 -0.634 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.645 -1.201 -1.713 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.998 -0.506 -2.129 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.902 -0.150 -2.896 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.189 1.265 0.504 0.00 0.00 -0.038 A ATOM 12 C LIG 1 0.475 1.772 1.783 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.523 3.147 2.027 0.00 0.00 +0.003 A ATOM 14 C LIG 1 0.300 4.057 0.992 0.00 0.00 -0.050 A ATOM 15 C LIG 1 0.314 5.532 1.259 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.003 3.568 -0.283 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.045 2.191 -0.526 0.00 0.00 +0.004 A ENDBRANCH 6 11 BRANCH 4 18 ATOM 18 C LIG 1 -2.631 -0.917 1.844 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -3.642 -1.723 2.404 0.00 0.00 -0.284 N ATOM 20 C LIG 1 -3.882 -1.587 3.834 0.00 0.00 +0.133 C ATOM 21 O LIG 1 -1.927 -0.222 2.579 0.00 0.00 -0.268 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.457 -2.754 1.722 0.00 0.00 +0.176 C ATOM 23 C LIG 1 -5.727 -2.190 1.085 0.00 0.00 +0.044 C BRANCH 22 24 ATOM 24 C LIG 1 -3.710 -3.686 0.845 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -3.131 -4.447 0.185 0.00 0.00 -0.195 NA ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 4 18 BRANCH 7 26 ATOM 26 N LIG 1 2.642 -0.238 -0.328 0.00 0.00 -0.299 N ATOM 27 H LIG 1 3.117 0.239 -1.087 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.311 -0.578 0.820 0.00 0.00 +0.245 C ATOM 29 O LIG 1 2.861 -1.356 1.652 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 4.655 0.033 1.008 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.600 -0.659 1.777 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.880 -0.122 1.993 0.00 0.00 +0.056 A ATOM 33 C LIG 1 7.196 1.123 1.427 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.250 1.823 0.675 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.979 1.283 0.470 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 7.892 -0.890 2.807 0.00 0.00 +0.417 C ATOM 37 F LIG 1 7.399 -1.301 4.008 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.321 -2.015 2.171 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.014 -0.172 3.093 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 7 26 BRANCH 8 40 ATOM 40 C LIG 1 -3.353 -1.680 -2.925 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -4.863 -1.645 -3.049 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -4.027 -0.742 -3.900 0.00 0.00 +0.029 C ENDBRANCH 8 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.865 0.726 -4.471 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.536 -0.690 -4.021 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 9