REMARK Name = BDB047759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.007 1.412 -1.301 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.355 1.514 -1.097 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.051 0.305 -1.188 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.442 0.247 -1.000 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -4.147 1.437 -0.714 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -5.537 1.385 -0.525 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -6.224 0.167 -0.604 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -5.529 -1.006 -0.910 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.441 2.646 -0.628 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -4.145 -0.965 -1.099 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.056 2.685 -0.818 0.00 0.00 +0.046 A BRANCH 7 12 ATOM 12 C LIG 1 -7.695 0.173 -0.406 0.00 0.00 +0.193 C ATOM 13 O LIG 1 -8.346 1.145 -0.782 0.00 0.00 -0.287 OA BRANCH 12 14 ATOM 14 C LIG 1 -8.398 -0.966 0.236 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -9.687 -1.289 -0.205 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -10.382 -2.347 0.382 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -9.798 -3.075 1.418 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.523 -2.743 1.876 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.823 -1.685 1.291 0.00 0.00 +0.012 A ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.758 2.613 -1.222 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 2.224 2.281 -1.473 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.777 1.300 -0.441 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 4.171 1.135 -0.704 0.00 0.00 -0.491 OA BRANCH 23 27 ATOM 24 N LIG 1 8.299 -0.730 0.084 0.00 0.00 -0.336 N ATOM 25 C LIG 1 7.015 -0.767 0.590 0.00 0.00 +0.053 A ATOM 26 C LIG 1 6.242 0.097 -0.192 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.868 0.272 0.099 0.00 0.00 +0.130 A ATOM 28 C LIG 1 4.327 -0.440 1.180 0.00 0.00 +0.046 A ATOM 29 C LIG 1 5.116 -1.296 1.949 0.00 0.00 +0.006 A ATOM 30 C LIG 1 7.108 0.644 -1.183 0.00 0.00 +0.031 A ATOM 31 C LIG 1 6.472 -1.476 1.671 0.00 0.00 +0.026 A ATOM 32 C LIG 1 8.364 0.118 -0.990 0.00 0.00 +0.087 A BRANCH 24 33 ATOM 33 C LIG 1 9.441 -1.450 0.630 0.00 0.00 +0.242 C BRANCH 33 35 ATOM 34 O LIG 1 10.736 -1.536 2.641 0.00 0.00 -0.249 OA ATOM 35 C LIG 1 9.978 -0.890 1.925 0.00 0.00 +0.325 C BRANCH 35 36 ATOM 36 O LIG 1 9.635 0.377 2.247 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 9.006 0.823 1.644 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 24 33 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11