REMARK Name = BDB047693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.491 0.195 3.432 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.969 0.172 3.061 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 2.081 -0.161 1.678 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 5.824 -0.503 -0.159 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.625 -0.753 -0.839 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.398 -0.624 -0.184 0.00 0.00 +0.046 A ATOM 7 C LIG 1 3.344 -0.250 1.160 0.00 0.00 +0.121 A ATOM 8 C LIG 1 4.532 -0.008 1.846 0.00 0.00 +0.046 A ATOM 9 C LIG 1 5.763 -0.136 1.191 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 7.155 -0.636 -0.870 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 7.749 0.664 -1.483 0.00 0.00 +0.068 C ATOM 12 C LIG 1 6.693 1.395 -2.341 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 13 C LIG 1 10.068 -0.498 -1.784 0.00 0.00 +0.005 C ATOM 14 C LIG 1 8.952 0.331 -2.412 0.00 0.00 +0.015 C ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 C LIG 1 8.259 1.580 -0.373 0.00 0.00 +0.311 C ATOM 16 O LIG 1 8.696 1.235 0.714 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 8.279 2.886 -0.705 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 8.652 3.327 0.087 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.158 -1.177 3.268 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 -1.534 -1.121 3.645 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.480 -0.858 2.690 0.00 0.00 +0.139 A ATOM 22 C LIG 1 -3.822 -1.004 3.073 0.00 0.00 +0.083 A ATOM 23 CL LIG 1 -4.253 -1.509 4.672 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 -4.860 -0.750 2.169 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -4.583 -0.336 0.859 0.00 0.00 -0.043 A ATOM 26 C LIG 1 -3.243 -0.187 0.481 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -2.203 -0.441 1.385 0.00 0.00 +0.047 A BRANCH 25 28 ATOM 28 C LIG 1 -5.691 -0.057 -0.141 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -6.414 -1.351 -0.564 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -7.909 -1.155 -0.837 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -8.246 0.179 -1.533 0.00 0.00 -0.035 C ATOM 32 C LIG 1 -9.777 0.301 -1.660 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -7.658 0.198 -2.959 0.00 0.00 +0.011 C ATOM 34 C LIG 1 -7.702 1.383 -0.718 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -6.678 1.006 0.358 0.00 0.00 +0.009 C ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12