REMARK Name = BDB038548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.464 -0.755 -1.171 0.00 0.00 -0.015 A ATOM 2 C LIG 1 -1.122 -0.674 -0.744 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -0.084 -0.255 -1.593 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.414 0.040 -2.920 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.731 -0.061 -3.377 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.748 -0.450 -2.508 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.243 -0.128 -1.100 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.367 0.272 -1.828 0.00 0.00 +0.251 C ATOM 9 O LIG 1 2.498 0.584 -2.998 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.502 0.275 -0.897 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.824 0.598 -1.153 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.737 0.527 -0.092 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.274 0.154 1.193 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.926 -0.180 1.437 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.048 -0.106 0.360 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.580 -0.380 0.298 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.454 -0.565 2.813 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.795 0.451 3.431 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.589 -1.617 2.792 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.460 -0.929 3.654 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 7.178 0.908 -0.321 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 8.033 0.142 0.515 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 8.943 0.398 0.293 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 24 C LIG 1 -3.752 -0.477 1.007 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -3.541 -1.135 -0.231 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -4.387 -2.214 -0.559 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -5.400 -2.637 0.307 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -5.587 -1.995 1.531 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -4.763 -0.923 1.879 0.00 0.00 +0.031 A BRANCH 24 32 ATOM 30 C LIG 1 -3.663 2.421 -0.203 0.00 0.00 +0.152 C ATOM 31 N LIG 1 -2.886 1.901 0.890 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -2.930 0.648 1.450 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -2.083 0.622 2.463 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -1.456 1.842 2.539 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -1.950 2.600 1.590 0.00 0.00 +0.225 A ENDBRANCH 24 32 BRANCH 28 36 ATOM 36 C LIG 1 -6.620 -2.432 2.423 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -7.466 -2.782 3.136 0.00 0.00 -0.191 NA ENDBRANCH 28 36 ENDBRANCH 1 25 TORSDOF 7