REMARK Name = BDB041680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.002 -0.349 -1.113 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.881 -0.019 0.386 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.019 -0.709 1.177 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.657 -0.090 2.034 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.208 -2.083 0.936 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.751 -2.583 -0.295 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.891 -3.853 -0.849 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.956 -4.037 -1.817 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.601 -2.799 -2.184 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.784 -2.635 -3.414 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.082 -1.837 -1.257 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.483 0.654 -2.414 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.470 0.100 -1.616 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.886 0.202 -1.976 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -1.207 0.879 -3.165 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.205 1.426 -3.966 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.135 1.314 -3.591 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 3.958 0.999 -2.531 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.807 0.494 -1.965 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.924 0.009 -1.086 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.074 1.707 -3.522 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.558 -0.713 -1.885 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.168 0.571 -1.777 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 5.907 1.646 -1.037 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.201 2.090 0.178 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.817 3.327 0.709 0.00 0.00 +0.113 C ATOM 27 C LIG 1 5.136 3.784 2.010 0.00 0.00 +0.175 C ATOM 28 O LIG 1 5.200 2.757 3.008 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 4.536 1.580 2.527 0.00 0.00 +0.175 C ATOM 30 C LIG 1 5.204 1.062 1.241 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -3.917 -4.827 -0.703 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -5.216 -4.457 -0.328 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.216 -5.426 -0.226 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.931 -6.761 -0.514 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.648 -7.128 -0.921 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.645 -6.164 -1.028 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -1.923 1.420 0.663 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -2.844 1.809 0.832 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.849 2.051 1.275 0.00 0.00 +0.265 C ATOM 40 O LIG 1 0.230 1.484 1.444 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.112 3.441 1.714 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -0.248 4.106 2.506 0.00 0.00 -0.160 NA ATOM 43 N LIG 1 -0.808 5.327 2.704 0.00 0.00 -0.178 N ATOM 44 C LIG 1 -2.002 5.465 2.042 0.00 0.00 +0.118 A ATOM 45 C LIG 1 -2.225 4.272 1.397 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -0.152 6.369 3.512 0.00 0.00 +0.506 C ATOM 47 F LIG 1 -1.071 7.192 4.092 0.00 0.00 -0.149 F ATOM 48 F LIG 1 0.650 7.162 2.749 0.00 0.00 -0.149 F ATOM 49 F LIG 1 0.611 5.866 4.519 0.00 0.00 -0.149 F ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -3.759 -2.868 2.042 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -2.837 -2.887 3.259 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 10