REMARK Name = BDB008786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.173 -0.326 -2.006 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.361 -0.931 -1.059 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.811 -1.310 -1.676 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.595 -1.000 -3.009 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.465 -1.264 -3.997 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.578 -1.868 -3.535 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.891 -2.170 -2.258 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.019 -1.877 -1.276 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.588 -0.349 -3.194 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.905 2.184 -1.435 0.00 0.00 -0.044 A ATOM 11 C LIG 1 2.665 1.658 -1.802 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.470 0.280 -1.706 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.424 -0.589 -1.292 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.627 -0.063 -0.991 0.00 0.00 +0.112 A ATOM 15 C LIG 1 4.910 1.293 -1.039 0.00 0.00 +0.023 A BRANCH 10 16 ATOM 16 C LIG 1 4.153 3.678 -1.447 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 17 C LIG 1 3.151 4.224 0.836 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.410 4.262 -0.036 0.00 0.00 -0.013 C ATOM 19 C LIG 1 4.927 5.701 -0.141 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -3.584 -2.209 -4.597 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -4.673 -2.727 -4.415 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.124 -1.856 -5.832 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -2.232 -1.440 -5.756 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.337 -2.114 0.058 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.984 -1.384 0.667 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.713 -2.531 0.374 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.037 -2.034 1.788 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -3.846 -4.056 0.236 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -3.053 -5.007 1.181 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -4.226 -6.003 1.041 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.130 -4.789 0.727 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.708 -1.126 0.342 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.521 0.113 1.195 0.00 0.00 -0.028 A ATOM 34 C LIG 1 1.264 0.219 2.386 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.129 1.332 3.220 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.239 2.367 2.891 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.517 2.259 1.712 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.386 1.140 0.882 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 0.134 3.590 3.770 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.042 4.266 3.617 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.227 3.295 5.099 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.124 4.497 3.517 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11