REMARK Name = BDB050272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.155 -0.501 1.492 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -2.159 -1.178 0.775 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.832 -0.735 0.798 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.480 0.388 1.544 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.466 1.060 2.268 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.792 0.620 2.247 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.588 -0.981 1.461 0.00 0.00 +0.094 C BRANCH 7 9 ATOM 8 C LIG 1 -4.965 -0.674 -1.023 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -5.528 -0.372 0.376 0.00 0.00 +0.207 C BRANCH 9 10 ATOM 10 C LIG 1 -5.624 1.143 0.635 0.00 0.00 +0.349 C ATOM 11 O LIG 1 -5.282 2.038 -0.124 0.00 0.00 -0.246 OA BRANCH 10 12 ATOM 12 O LIG 1 -6.181 1.458 1.826 0.00 0.00 -0.478 OA ATOM 13 H LIG 1 -6.235 2.436 1.815 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 O LIG 1 -6.760 -1.094 0.555 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.947 -0.703 0.012 0.00 0.00 +0.122 A ATOM 16 C LIG 1 -9.042 -1.455 0.451 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -10.333 -1.184 -0.007 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -10.540 -0.154 -0.919 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.456 0.596 -1.369 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -8.163 0.322 -0.907 0.00 0.00 +0.046 A ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 21 ATOM 21 O LIG 1 0.773 0.924 1.653 0.00 0.00 -0.491 OA BRANCH 21 22 ATOM 22 C LIG 1 1.820 0.285 0.916 0.00 0.00 +0.244 C BRANCH 22 23 ATOM 23 C LIG 1 3.129 1.040 1.200 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 N LIG 1 4.319 0.443 0.567 0.00 0.00 -0.295 NA ATOM 25 C LIG 1 5.545 1.077 1.079 0.00 0.00 +0.089 C ATOM 26 C LIG 1 6.796 0.349 0.558 0.00 0.00 +0.051 C ATOM 27 C LIG 1 6.744 0.119 -0.933 0.00 0.00 -0.042 C ATOM 28 C LIG 1 5.569 0.221 -1.583 0.00 0.00 -0.008 C ATOM 29 C LIG 1 4.269 0.547 -0.901 0.00 0.00 +0.112 C BRANCH 27 30 ATOM 30 C LIG 1 7.997 -0.222 -1.637 0.00 0.00 -0.022 A ATOM 31 C LIG 1 8.893 -1.152 -1.089 0.00 0.00 +0.009 A ATOM 32 C LIG 1 10.088 -1.468 -1.744 0.00 0.00 +0.020 A ATOM 33 C LIG 1 10.398 -0.852 -2.953 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 11.867 -1.239 -3.759 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 9.526 0.079 -3.511 0.00 0.00 +0.020 A ATOM 36 C LIG 1 8.332 0.392 -2.854 0.00 0.00 +0.009 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 11