REMARK Name = BDB007981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.652 -2.471 0.486 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -3.037 -2.584 0.392 0.00 0.00 -0.288 N ATOM 3 O LIG 1 -1.093 -2.739 1.553 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.885 -2.053 -0.788 0.00 0.00 +0.180 C BRANCH 4 8 ATOM 5 C LIG 1 3.140 -0.860 0.028 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.668 -2.232 0.526 0.00 0.00 +0.027 C ATOM 7 C LIG 1 1.422 -2.702 -0.235 0.00 0.00 +0.085 C ATOM 8 N LIG 1 0.506 -1.608 -0.575 0.00 0.00 -0.294 NA ATOM 9 C LIG 1 0.622 -0.461 0.321 0.00 0.00 +0.085 C ATOM 10 C LIG 1 2.006 0.174 0.151 0.00 0.00 +0.027 C BRANCH 5 11 ATOM 11 C LIG 1 4.381 -0.398 0.791 0.00 0.00 +0.166 C ATOM 12 O LIG 1 4.733 -0.938 1.839 0.00 0.00 -0.292 OA BRANCH 11 15 ATOM 13 C LIG 1 6.978 2.360 0.670 0.00 0.00 +0.121 A ATOM 14 C LIG 1 6.186 1.289 1.096 0.00 0.00 +0.057 A ATOM 15 C LIG 1 5.191 0.749 0.267 0.00 0.00 +0.021 A ATOM 16 C LIG 1 5.000 1.294 -1.007 0.00 0.00 +0.011 A ATOM 17 C LIG 1 5.789 2.364 -1.435 0.00 0.00 +0.004 A ATOM 18 C LIG 1 6.774 2.897 -0.600 0.00 0.00 +0.045 A BRANCH 13 20 ATOM 19 C LIG 1 8.757 3.851 1.190 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.903 2.785 1.583 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 21 ATOM 21 C LIG 1 -3.780 -2.877 1.625 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -3.759 -4.352 2.013 0.00 0.00 +0.358 C ATOM 23 F LIG 1 -4.384 -5.075 1.043 0.00 0.00 -0.208 F ATOM 24 F LIG 1 -4.489 -4.531 3.145 0.00 0.00 -0.208 F ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 2 25 ATOM 25 C LIG 1 -3.814 -2.432 -0.838 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 C LIG 1 -4.402 -1.028 -0.963 0.00 0.00 +0.127 A ATOM 27 N LIG 1 -5.636 -0.949 -1.553 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -6.147 -1.772 -1.840 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -6.285 0.237 -1.732 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -7.410 0.298 -2.215 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -5.542 1.430 -1.295 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -6.169 2.771 -1.493 0.00 0.00 +0.202 C ATOM 33 O LIG 1 -5.227 3.840 -1.303 0.00 0.00 -0.375 OA ATOM 34 C LIG 1 -4.450 3.662 -0.115 0.00 0.00 +0.166 C ATOM 35 C LIG 1 -3.550 2.436 -0.257 0.00 0.00 +0.084 C ATOM 36 C LIG 1 -4.332 1.242 -0.744 0.00 0.00 +0.056 A ATOM 37 N LIG 1 -3.741 0.015 -0.567 0.00 0.00 -0.237 NA ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 9