REMARK Name = BDB010079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.775 -1.759 -0.858 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.967 -0.812 -0.245 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.271 -0.847 -0.854 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.155 -1.858 -1.790 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.151 -2.265 -2.589 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.288 -1.593 -2.372 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.489 -0.589 -1.486 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.480 -0.174 -0.698 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.095 -2.399 -1.791 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.141 -5.195 0.462 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.796 -3.763 0.176 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.490 -3.409 -0.192 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.157 -2.080 -0.492 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.163 -1.108 -0.465 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.470 -1.453 -0.113 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.784 -2.774 0.206 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.459 -1.994 -3.231 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.493 -2.894 -4.054 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.564 -1.234 -3.034 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 5.217 -1.625 -3.650 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.649 0.862 0.209 0.00 0.00 -0.321 N ATOM 22 H LIG 1 0.867 1.507 0.178 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.929 1.573 0.317 0.00 0.00 +0.099 C ATOM 24 C LIG 1 3.259 2.367 -0.951 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 4.020 0.684 0.898 0.00 0.00 -0.027 A ATOM 26 C LIG 1 5.143 0.277 0.162 0.00 0.00 +0.007 A ATOM 27 C LIG 1 6.121 -0.541 0.737 0.00 0.00 +0.020 A ATOM 28 C LIG 1 5.984 -0.962 2.057 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 7.187 -1.968 2.763 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 4.877 -0.577 2.806 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.900 0.239 2.228 0.00 0.00 +0.007 A ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 32 ATOM 32 C LIG 1 -1.306 -0.048 0.949 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.585 1.421 0.700 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.581 2.287 1.806 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.830 3.653 1.652 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.106 4.188 0.387 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -2.114 3.328 -0.719 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.864 1.961 -0.564 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.353 5.668 0.214 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.921 6.245 1.309 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.180 5.953 -0.829 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.202 6.356 -0.018 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9