REMARK Name = BDB045171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.803 -1.149 -1.640 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.233 -0.302 -1.254 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.450 -0.832 -0.802 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.659 -2.217 -0.731 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.606 -3.056 -1.126 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.608 -2.527 -1.573 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.955 -2.853 -0.240 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -3.053 -3.024 1.296 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -3.552 -1.664 1.758 0.00 0.00 +0.126 C ATOM 10 N LIG 1 -4.401 -1.211 0.675 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -5.238 -0.128 0.804 0.00 0.00 +0.408 C ATOM 12 O LIG 1 -5.313 0.526 1.839 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -4.215 -2.013 -0.527 0.00 0.00 +0.120 C BRANCH 8 14 ATOM 14 C LIG 1 -1.821 -3.601 1.950 0.00 0.00 +0.310 C ATOM 15 O LIG 1 -1.290 -4.626 1.539 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.373 -2.988 3.061 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -1.838 -2.195 3.377 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 11 18 ATOM 18 O LIG 1 -5.952 0.111 -0.362 0.00 0.00 -0.411 OA BRANCH 18 19 ATOM 19 C LIG 1 -6.817 1.205 -0.284 0.00 0.00 +0.133 A ATOM 20 C LIG 1 -6.436 2.401 -0.889 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.311 3.485 -0.863 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.559 3.360 -0.248 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.938 2.150 0.339 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.067 1.062 0.316 0.00 0.00 +0.046 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 2.033 -0.765 -2.092 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 2.298 0.639 -2.161 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 3.734 0.845 -2.641 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 5.017 -2.005 -1.363 0.00 0.00 +0.088 C ATOM 29 C LIG 1 5.234 -0.578 -1.069 0.00 0.00 +0.126 A ATOM 30 C LIG 1 4.731 0.607 -1.561 0.00 0.00 +0.086 A ATOM 31 N LIG 1 5.294 1.664 -0.880 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 6.108 1.094 -0.009 0.00 0.00 +0.228 A ATOM 33 O LIG 1 6.118 -0.276 -0.072 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 6.976 1.716 0.987 0.00 0.00 +0.037 A ATOM 35 C LIG 1 7.024 3.115 1.088 0.00 0.00 +0.013 A ATOM 36 C LIG 1 7.845 3.738 2.032 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.628 2.969 2.889 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.593 1.579 2.803 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.772 0.956 1.858 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10