REMARK Name = BDB040040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.536 -1.714 -0.428 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.058 -0.486 -0.739 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.434 0.601 -0.979 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.510 -0.702 -0.749 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.520 0.208 -1.000 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.846 -0.247 -0.958 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.106 -1.607 -0.662 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.066 -2.521 -0.404 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.762 -2.037 -0.457 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.468 -2.751 -0.236 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.287 -1.201 -0.391 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.893 -0.971 -0.487 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.929 -1.979 -0.312 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.388 -3.268 -0.015 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.752 -3.535 0.099 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.683 -2.515 -0.085 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.363 -0.010 -0.600 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.579 -0.342 -1.505 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.421 0.896 -2.236 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.062 1.015 -1.734 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.750 0.561 0.774 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.470 -0.408 1.424 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.786 1.041 1.481 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.816 2.033 1.102 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.487 1.859 0.805 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.949 3.052 0.617 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.935 3.999 0.741 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.051 3.373 1.027 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.341 -3.965 -0.085 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.816 -4.337 1.115 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.795 -4.807 -1.004 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.665 -4.274 -0.029 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.987 0.717 -1.223 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.089 1.742 -0.176 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.218 2.664 -0.471 0.00 0.00 +0.093 C ATOM 36 C LIG 1 -7.027 1.973 0.585 0.00 0.00 -0.004 C ATOM 37 C LIG 1 -8.262 1.191 0.200 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -8.848 1.621 1.569 0.00 0.00 +0.001 C ATOM 39 C LIG 1 -7.809 2.772 1.596 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -5.800 1.221 1.023 0.00 0.00 +0.093 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7