REMARK Name = BDB027290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.403 0.875 -0.417 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.612 0.445 -0.984 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.760 1.248 -0.842 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.695 2.455 -0.149 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.532 2.896 0.380 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.439 2.106 0.241 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.868 3.329 0.059 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.170 2.812 0.190 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.258 3.660 0.387 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.485 3.133 0.504 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.080 5.034 0.462 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.130 5.845 0.648 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.809 5.578 0.346 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.713 4.730 0.149 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.014 0.073 0.694 0.00 0.00 +0.092 C ATOM 16 C LIG 1 1.479 -0.257 0.707 0.00 0.00 +0.134 C ATOM 17 N LIG 1 0.752 0.103 -0.532 0.00 0.00 -0.326 N ATOM 18 C LIG 1 1.536 0.318 -1.749 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.675 1.309 -1.537 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.224 1.366 -0.110 0.00 0.00 +0.033 C BRANCH 15 21 ATOM 21 N LIG 1 3.461 0.305 2.092 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 3.168 -0.481 2.677 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.982 1.121 2.477 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 3.816 -1.141 0.110 0.00 0.00 +0.160 C ATOM 25 O LIG 1 3.212 -2.020 -0.524 0.00 0.00 -0.295 OA BRANCH 24 27 ATOM 26 C LIG 1 5.559 -2.101 1.653 0.00 0.00 +0.018 C ATOM 27 C LIG 1 5.346 -1.321 0.345 0.00 0.00 +0.022 C ATOM 28 C LIG 1 5.901 -2.183 -0.814 0.00 0.00 +0.018 C ATOM 29 C LIG 1 6.169 -0.031 0.366 0.00 0.00 +0.018 C ENDBRANCH 24 27 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -1.742 -0.888 -1.681 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -2.034 -1.952 -0.742 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -3.268 -2.287 -0.255 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -3.036 -3.369 0.579 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.154 -3.914 1.232 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -5.371 -3.374 0.990 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -5.447 -2.318 0.151 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.699 -3.714 0.580 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -4.450 -1.703 -0.520 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -1.130 -2.846 -0.231 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -4.077 -4.999 2.096 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.960 -5.487 2.172 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.239 -5.554 1.965 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8