REMARK Name = BDB023557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.519 -0.952 -0.755 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.476 -1.342 -1.616 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.183 -0.937 -1.322 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.054 -1.264 -2.027 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.084 -0.679 -1.324 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.629 0.114 -0.172 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.122 -1.947 -3.030 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.141 -0.153 -0.222 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.869 0.213 0.641 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.602 0.936 1.735 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.186 -0.173 0.380 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.318 -0.377 1.112 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.939 -1.591 1.724 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.595 -2.065 2.865 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.649 -1.339 3.408 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.469 -1.930 4.799 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.055 -0.146 2.820 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.400 0.325 1.677 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.535 -2.186 0.130 0.00 0.00 +0.048 C ATOM 20 C LIG 1 3.975 -1.350 -1.028 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 O LIG 1 3.999 -2.218 -2.181 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.909 -2.542 -2.289 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.854 -0.102 -1.392 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 N LIG 1 5.172 0.838 -0.304 0.00 0.00 -0.299 NA ATOM 25 C LIG 1 6.426 0.534 0.393 0.00 0.00 +0.084 C ATOM 26 C LIG 1 6.703 1.814 1.168 0.00 0.00 +0.017 C ATOM 27 C LIG 1 6.028 2.918 0.363 0.00 0.00 +0.017 C ATOM 28 C LIG 1 5.367 2.204 -0.806 0.00 0.00 +0.084 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.952 1.461 -0.532 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.346 2.509 0.225 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 -2.011 3.840 -0.071 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -2.412 4.166 -1.501 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -3.476 3.896 -0.475 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 C LIG 1 -1.502 4.925 0.733 0.00 0.00 +0.072 C ATOM 35 N LIG 1 -1.084 5.793 1.380 0.00 0.00 -0.196 NA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.463 -0.700 -1.788 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.315 -1.751 -1.109 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -5.394 -1.317 -0.407 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -6.135 -2.249 0.241 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.862 -3.607 0.216 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -4.766 -4.040 -0.526 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -3.984 -3.103 -1.200 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.687 -4.526 0.932 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.358 -5.273 1.514 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12