REMARK Name = BDB047539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.499 1.098 0.539 0.00 0.00 +0.033 C ATOM 2 C LIG 1 3.269 0.904 -0.305 0.00 0.00 -0.040 A ATOM 3 C LIG 1 2.146 0.640 0.486 0.00 0.00 -0.040 A ATOM 4 C LIG 1 0.898 0.410 -0.079 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.770 0.472 -1.468 0.00 0.00 +0.121 A ATOM 6 C LIG 1 1.896 0.766 -2.256 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.499 0.609 1.939 0.00 0.00 +0.036 C ATOM 8 C LIG 1 3.151 0.983 -1.681 0.00 0.00 +0.008 A ATOM 9 C LIG 1 3.856 1.329 1.930 0.00 0.00 +0.013 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 5.552 -0.034 0.523 0.00 0.00 +0.105 C BRANCH 10 12 ATOM 11 C LIG 1 7.543 -0.981 -0.760 0.00 0.00 +0.004 C ATOM 12 C LIG 1 6.273 -0.141 -0.837 0.00 0.00 +0.012 C ENDBRANCH 10 12 BRANCH 10 13 ATOM 13 C LIG 1 4.974 -1.389 0.913 0.00 0.00 +0.308 C ATOM 14 O LIG 1 4.421 -2.164 0.149 0.00 0.00 -0.251 OA BRANCH 13 15 ATOM 15 O LIG 1 5.146 -1.687 2.224 0.00 0.00 -0.480 OA ATOM 16 H LIG 1 5.631 -1.017 2.738 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 17 ATOM 17 O LIG 1 -0.382 0.287 -2.183 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.548 -0.163 -1.490 0.00 0.00 +0.237 C BRANCH 18 19 ATOM 19 C LIG 1 -2.360 1.021 -0.975 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 C LIG 1 -3.555 0.578 -0.225 0.00 0.00 +0.175 A ATOM 21 N LIG 1 -4.762 0.350 -0.833 0.00 0.00 -0.192 NA ATOM 22 C LIG 1 -5.519 -0.024 0.178 0.00 0.00 +0.258 A ATOM 23 O LIG 1 -4.844 -0.043 1.369 0.00 0.00 -0.333 OA ATOM 24 N LIG 1 -3.534 0.357 1.095 0.00 0.00 -0.061 NA BRANCH 22 25 ATOM 25 C LIG 1 -6.925 -0.409 0.200 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -7.661 -0.406 -0.995 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -9.010 -0.770 -1.007 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -9.641 -1.142 0.177 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.926 -1.151 1.373 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.576 -0.787 1.385 0.00 0.00 +0.013 A ENDBRANCH 22 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 9