REMARK Name = BDB026233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -1.480 -0.032 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.044 -0.176 0.226 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.314 0.124 0.077 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.235 -0.858 -0.337 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.731 -2.146 -0.586 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.554 -3.124 -0.997 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.620 -2.461 -0.438 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.184 -4.969 1.804 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.984 -3.962 0.664 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.201 -3.641 -0.125 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.478 -3.803 0.552 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.074 -2.389 -0.919 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.837 -1.170 -0.363 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.589 -1.995 -1.162 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.910 -1.728 0.129 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.225 -2.714 1.198 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.662 -0.541 -0.500 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.126 0.635 -1.053 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.431 0.952 -1.216 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.350 0.062 -0.809 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.005 -1.111 -0.255 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.687 -1.382 -0.116 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.704 0.381 -0.933 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.987 1.379 -1.977 0.00 0.00 +0.142 C ATOM 25 C LIG 1 8.493 1.764 -1.982 0.00 0.00 +0.080 C ATOM 26 C LIG 1 8.854 2.639 -0.772 0.00 0.00 +0.043 C ATOM 27 C LIG 1 8.805 2.552 -3.262 0.00 0.00 +0.043 C ATOM 28 O LIG 1 9.336 0.591 -2.034 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 9.053 -0.347 -0.986 0.00 0.00 +0.179 C ATOM 30 C LIG 1 7.586 -0.792 -0.982 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.022 0.751 0.635 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.940 0.317 0.722 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.871 2.082 0.928 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.844 2.744 0.897 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.154 2.718 1.342 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.364 3.238 2.684 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.554 3.786 2.992 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.646 3.882 1.987 0.00 0.00 +0.252 A ATOM 39 O LIG 1 -6.717 4.380 2.319 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -5.353 3.378 0.723 0.00 0.00 -0.318 N ATOM 41 C LIG 1 -6.362 3.451 -0.323 0.00 0.00 +0.152 C ATOM 42 C LIG 1 -4.125 2.813 0.420 0.00 0.00 +0.102 A BRANCH 36 43 ATOM 43 C LIG 1 -2.258 3.115 3.689 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.681 3.429 4.944 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.217 3.937 3.423 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.778 1.847 3.763 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6