REMARK Name = BDB045797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.563 -3.069 0.420 0.00 0.00 +0.058 A ATOM 2 C LIG 1 0.825 -3.186 0.171 0.00 0.00 +0.046 A ATOM 3 C LIG 1 1.377 -4.468 0.073 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.583 -5.608 0.237 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -0.775 -5.486 0.512 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.349 -4.220 0.610 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.484 -1.648 -0.032 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.820 -2.461 -0.534 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.210 -1.721 0.501 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.561 -0.791 0.972 0.00 0.00 -0.270 OA BRANCH 7 13 ATOM 11 C LIG 1 -3.965 1.763 0.501 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -3.057 0.691 0.561 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.343 -0.529 -0.059 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -4.557 -0.672 -0.742 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.465 0.386 -0.810 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.171 1.599 -0.192 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -3.642 3.075 1.177 0.00 0.00 +0.155 C BRANCH 17 19 ATOM 18 O LIG 1 -3.436 4.204 -0.983 0.00 0.00 -0.251 OA ATOM 19 C LIG 1 -3.299 4.209 0.230 0.00 0.00 +0.309 C BRANCH 19 20 ATOM 20 O LIG 1 -2.836 5.303 0.887 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -2.773 5.194 1.855 0.00 0.00 +0.295 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 N LIG 1 1.609 -2.011 0.049 0.00 0.00 -0.281 N ATOM 23 H LIG 1 1.094 -1.148 0.224 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 2.946 -1.902 -0.274 0.00 0.00 +0.248 C ATOM 25 O LIG 1 3.687 -2.814 -0.624 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 3.505 -0.517 -0.219 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.580 -0.201 -1.059 0.00 0.00 +0.014 A ATOM 28 C LIG 1 5.143 1.079 -1.040 0.00 0.00 +0.016 A ATOM 29 C LIG 1 4.636 2.061 -0.183 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.584 1.735 0.680 0.00 0.00 +0.016 A ATOM 31 C LIG 1 3.018 0.455 0.664 0.00 0.00 +0.014 A BRANCH 29 32 ATOM 32 S LIG 1 5.341 3.695 -0.108 0.00 0.00 -0.016 S BRANCH 32 33 ATOM 33 C LIG 1 5.019 4.247 -1.787 0.00 0.00 +0.448 C ATOM 34 F LIG 1 5.340 5.555 -1.932 0.00 0.00 -0.160 F ATOM 35 F LIG 1 3.713 4.116 -2.121 0.00 0.00 -0.160 F ATOM 36 F LIG 1 5.747 3.556 -2.695 0.00 0.00 -0.160 F ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 9