REMARK Name = BDB046405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.389 -1.117 -0.738 0.00 0.00 -0.472 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.607 -0.270 -1.153 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -2.451 -0.331 -0.343 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.378 0.310 0.918 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.505 1.076 1.249 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -4.638 1.211 0.471 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -5.484 2.070 1.226 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -4.900 2.424 2.384 0.00 0.00 -0.073 NA ATOM 9 O LIG 1 -3.669 1.797 2.393 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -4.702 0.522 -0.748 0.00 0.00 +0.021 A BRANCH 7 11 ATOM 11 C LIG 1 -6.849 2.535 0.861 0.00 0.00 +0.438 C ATOM 12 F LIG 1 -7.192 3.716 1.440 0.00 0.00 -0.164 F ATOM 13 F LIG 1 -6.981 2.717 -0.483 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -7.803 1.632 1.215 0.00 0.00 -0.164 F ENDBRANCH 7 11 BRANCH 2 15 ATOM 15 C LIG 1 -3.750 -1.055 -2.440 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 16 C LIG 1 -3.701 -0.982 -4.958 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -3.651 -0.162 -3.679 0.00 0.00 +0.001 C ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 4 18 ATOM 18 C LIG 1 -1.221 0.162 1.869 0.00 0.00 +0.042 C BRANCH 18 19 ATOM 19 C LIG 1 -1.115 -1.223 2.514 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -2.269 -1.532 3.458 0.00 0.00 +0.004 C ENDBRANCH 18 19 ENDBRANCH 4 18 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.470 -0.423 -1.604 0.00 0.00 +0.311 C BRANCH 21 22 ATOM 22 C LIG 1 0.900 -0.329 -0.948 0.00 0.00 +0.004 A ATOM 23 C LIG 1 1.469 -1.434 -0.299 0.00 0.00 +0.011 A ATOM 24 C LIG 1 2.731 -1.336 0.291 0.00 0.00 +0.046 A ATOM 25 C LIG 1 3.453 -0.142 0.237 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.900 0.958 -0.417 0.00 0.00 +0.046 A ATOM 27 C LIG 1 1.634 0.865 -1.008 0.00 0.00 +0.011 A BRANCH 25 28 ATOM 28 O LIG 1 4.672 -0.185 0.855 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 5.465 1.004 0.810 0.00 0.00 +0.284 C BRANCH 29 30 ATOM 30 C LIG 1 6.784 0.780 1.518 0.00 0.00 +0.078 A ATOM 31 N LIG 1 7.240 1.787 2.309 0.00 0.00 -0.256 NA ATOM 32 C LIG 1 8.432 1.607 2.921 0.00 0.00 +0.111 A ATOM 33 C LIG 1 9.210 0.473 2.776 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.741 -0.543 1.953 0.00 0.00 +0.003 A ATOM 35 C LIG 1 7.516 -0.389 1.311 0.00 0.00 +0.027 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 -0.326 -1.121 -2.964 0.00 0.00 +0.351 C ATOM 37 O LIG 1 -0.093 -0.567 -4.030 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.435 -2.468 -2.924 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -0.275 -2.751 -3.848 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 13