REMARK Name = BDB060747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.743 -2.329 -0.418 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.758 -1.363 -0.370 0.00 0.00 +0.092 A ATOM 3 C LIG 1 3.064 -1.786 -0.489 0.00 0.00 +0.143 A ATOM 4 O LIG 1 4.176 -0.976 -0.463 0.00 0.00 -0.451 OA ATOM 5 C LIG 1 5.266 -1.826 -0.615 0.00 0.00 +0.176 C ATOM 6 C LIG 1 4.819 -3.239 -0.747 0.00 0.00 +0.231 C ATOM 7 O LIG 1 5.480 -4.243 -0.897 0.00 0.00 -0.283 OA ATOM 8 C LIG 1 6.555 -1.464 -0.661 0.00 0.00 +0.058 C ATOM 9 C LIG 1 3.369 -3.132 -0.654 0.00 0.00 +0.068 A ATOM 10 C LIG 1 2.396 -4.109 -0.705 0.00 0.00 +0.019 A ATOM 11 C LIG 1 1.064 -3.694 -0.585 0.00 0.00 +0.046 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 7.060 -0.090 -0.551 0.00 0.00 -0.021 A ATOM 13 C LIG 1 6.562 0.821 0.387 0.00 0.00 +0.011 A ATOM 14 C LIG 1 7.091 2.116 0.484 0.00 0.00 +0.046 A ATOM 15 C LIG 1 8.136 2.513 -0.349 0.00 0.00 +0.130 A ATOM 16 C LIG 1 8.647 1.599 -1.274 0.00 0.00 +0.046 A ATOM 17 C LIG 1 8.120 0.307 -1.372 0.00 0.00 +0.011 A BRANCH 15 18 ATOM 18 O LIG 1 8.745 3.734 -0.366 0.00 0.00 -0.406 OA BRANCH 18 19 ATOM 19 C LIG 1 8.278 4.718 0.541 0.00 0.00 +0.575 C ATOM 20 F LIG 1 8.435 4.316 1.821 0.00 0.00 -0.133 F ATOM 21 F LIG 1 6.979 5.011 0.316 0.00 0.00 -0.133 F ATOM 22 F LIG 1 8.999 5.847 0.364 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 8 12 BRANCH 1 23 ATOM 23 O LIG 1 -0.520 -1.817 -0.291 0.00 0.00 -0.487 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.609 -2.738 -0.327 0.00 0.00 +0.264 C BRANCH 24 31 ATOM 25 C LIG 1 -5.574 -1.315 2.425 0.00 0.00 +0.047 C ATOM 26 C LIG 1 -4.807 -1.229 1.137 0.00 0.00 -0.008 A ATOM 27 C LIG 1 -5.235 -0.427 0.066 0.00 0.00 +0.128 A ATOM 28 C LIG 1 -4.556 -0.455 -1.164 0.00 0.00 -0.008 A ATOM 29 C LIG 1 -5.036 0.318 -2.358 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -3.369 -1.196 -1.269 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -2.890 -1.952 -0.193 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -3.617 -1.963 1.004 0.00 0.00 +0.014 A BRANCH 27 33 ATOM 33 O LIG 1 -6.378 0.317 0.177 0.00 0.00 -0.475 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.260 1.655 0.720 0.00 0.00 +0.200 C ATOM 35 C LIG 1 -6.948 2.583 -0.294 0.00 0.00 +0.067 C ATOM 36 C LIG 1 -4.834 2.169 0.994 0.00 0.00 +0.067 C BRANCH 34 37 ATOM 37 C LIG 1 -7.103 1.725 2.007 0.00 0.00 +0.348 C ATOM 38 O LIG 1 -7.875 0.883 2.441 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.971 2.890 2.682 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -7.580 2.781 3.444 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 24 31 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10