REMARK Name = BDB045148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.658 -1.072 0.495 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.254 0.194 0.434 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.482 1.328 0.182 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.106 1.204 -0.032 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.501 -0.050 0.035 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.278 -1.181 0.294 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.828 -3.179 -0.152 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.461 -2.269 0.773 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.746 -4.270 0.276 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -4.716 -4.622 -0.374 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.384 -4.857 1.437 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -2.524 -4.552 1.781 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.565 -3.091 -1.636 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -1.294 -3.788 -2.145 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -0.429 -5.640 -0.626 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -1.220 -5.297 -1.881 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -3.593 0.317 0.702 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.350 0.680 -0.465 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -4.822 2.116 -0.384 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.850 2.915 -1.535 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -5.306 4.235 -1.473 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -5.744 4.782 -0.258 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -5.735 3.974 0.889 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.282 2.655 0.826 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -6.255 6.199 -0.185 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -5.860 6.846 0.948 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -5.835 6.979 -1.222 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.615 6.263 -0.196 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 1.833 -0.304 -0.137 0.00 0.00 -0.491 OA BRANCH 29 30 ATOM 30 C LIG 1 2.719 0.822 -0.098 0.00 0.00 +0.241 C BRANCH 30 31 ATOM 31 C LIG 1 4.183 0.321 -0.032 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 5.111 1.490 -0.357 0.00 0.00 -0.037 A ATOM 33 C LIG 1 5.363 2.505 0.581 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.198 3.577 0.261 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.787 3.651 -1.000 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.543 2.654 -1.943 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.709 1.580 -1.625 0.00 0.00 +0.004 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 4.596 -0.412 1.251 0.00 0.00 -0.037 A ATOM 39 C LIG 1 5.856 -1.039 1.295 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.287 -1.719 2.437 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.464 -1.790 3.557 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.212 -1.182 3.533 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.780 -0.499 2.391 0.00 0.00 +0.004 A ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 15