REMARK Name = BDB053093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.034 1.842 -1.204 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.849 1.801 -0.937 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.232 1.197 0.141 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.215 1.390 0.142 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.428 2.222 -1.107 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -1.591 2.757 -1.645 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.492 3.499 -2.827 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.247 3.702 -3.452 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.920 3.171 -2.902 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.797 2.440 -1.736 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.688 2.161 1.391 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.757 1.694 2.179 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.187 2.403 3.305 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.558 3.593 3.659 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.089 4.464 5.043 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.502 4.081 2.896 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.071 3.373 1.770 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 1.958 0.562 1.223 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.130 -0.926 1.042 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.353 -1.827 1.787 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.537 -3.205 1.651 0.00 0.00 +0.033 A ATOM 22 C LIG 1 2.501 -3.687 0.757 0.00 0.00 +0.126 A ATOM 23 C LIG 1 3.275 -2.801 -0.003 0.00 0.00 +0.033 A ATOM 24 C LIG 1 3.084 -1.425 0.142 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 2.693 -5.134 0.605 0.00 0.00 +0.056 N ATOM 26 O LIG 1 2.060 -5.884 1.363 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 3.477 -5.523 -0.273 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.848 0.107 0.112 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.881 -0.572 -1.141 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -1.437 -1.978 -0.966 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -1.585 -2.793 -2.244 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -0.519 -3.154 -1.253 0.00 0.00 +0.012 C BRANCH 30 33 ATOM 33 C LIG 1 -2.471 -2.107 0.134 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 -3.052 -3.406 0.183 0.00 0.00 -0.394 OA ATOM 35 H LIG 1 -3.629 -3.487 -0.593 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9