REMARK Name = BDB054756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.087 0.063 1.408 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.319 0.039 0.054 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.670 -0.161 -0.204 0.00 0.00 +0.152 A ATOM 4 O LIG 1 2.261 -0.224 -1.449 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 3.635 -0.313 -1.250 0.00 0.00 +0.127 C ATOM 6 C LIG 1 3.967 -0.567 0.207 0.00 0.00 +0.117 C ATOM 7 C LIG 1 4.456 -1.999 0.448 0.00 0.00 +0.033 C ATOM 8 C LIG 1 5.053 0.445 0.560 0.00 0.00 +0.169 C ATOM 9 O LIG 1 5.052 1.099 1.605 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 6.232 0.529 -0.395 0.00 0.00 +0.192 C ATOM 11 C LIG 1 5.927 0.084 -1.810 0.00 0.00 +0.177 C ATOM 12 O LIG 1 6.817 -0.140 -2.627 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 4.515 -0.053 -2.219 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.613 -0.346 0.815 0.00 0.00 +0.058 A ATOM 15 C LIG 1 2.205 -0.365 2.130 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.860 -0.154 2.434 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.613 0.241 -1.095 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -1.920 -0.142 -0.902 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.214 -0.351 0.046 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.220 0.723 -2.151 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.939 0.181 -1.872 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -4.279 -0.401 -1.465 0.00 0.00 -0.020 A ATOM 23 C LIG 1 -5.082 0.255 -0.477 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -6.333 -0.313 -0.117 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -7.149 0.306 0.847 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -6.747 1.480 1.476 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -5.527 2.038 1.141 0.00 0.00 +0.124 A ATOM 28 F LIG 1 -5.123 3.159 1.753 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -6.756 -1.501 -0.720 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.961 -2.148 -1.661 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.705 1.448 0.184 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -4.719 -1.622 -2.034 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -3.898 -2.376 -3.048 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 6.811 1.924 -0.407 0.00 0.00 +0.148 C ATOM 35 O LIG 1 6.304 2.827 -1.074 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 8.019 2.174 0.457 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 -1.771 0.745 2.963 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -1.422 0.270 1.666 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 3.118 -0.626 3.102 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 2.771 -0.323 3.958 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6