REMARK Name = BDB065123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 0.378 0.569 0.00 0.00 -0.022 C ATOM 2 C LIG 1 -0.983 -0.743 -0.133 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.818 -2.163 0.470 0.00 0.00 +0.005 C ATOM 4 C LIG 1 -1.526 -3.249 -0.333 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -2.980 -2.921 -0.614 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -3.163 -1.550 -1.304 0.00 0.00 +0.092 C ATOM 7 C LIG 1 -2.496 -0.377 -0.416 0.00 0.00 +0.075 C ATOM 8 C LIG 1 -2.481 0.968 -1.212 0.00 0.00 +0.189 C ATOM 9 C LIG 1 -1.774 2.093 -0.465 0.00 0.00 +0.049 C ATOM 10 C LIG 1 -0.314 1.794 -0.085 0.00 0.00 -0.004 C ATOM 11 C LIG 1 0.137 3.006 0.758 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -0.291 0.420 2.091 0.00 0.00 +0.012 C ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -2.633 -1.583 -2.773 0.00 0.00 +0.144 C ATOM 14 CL LIG 1 -3.389 -2.878 -3.761 0.00 0.00 -0.122 Cl ENDBRANCH 6 13 BRANCH 6 15 ATOM 15 O LIG 1 -4.584 -1.325 -1.393 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.955 -2.022 -1.968 0.00 0.00 +0.210 HD ENDBRANCH 6 15 BRANCH 1 17 ATOM 17 C LIG 1 1.443 -0.088 0.289 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 2.665 0.830 0.528 0.00 0.00 +0.207 C BRANCH 18 19 ATOM 19 C LIG 1 3.130 1.005 1.941 0.00 0.00 +0.014 C ATOM 20 C LIG 1 3.963 2.175 2.308 0.00 0.00 +0.267 C ATOM 21 O LIG 1 4.207 2.014 3.705 0.00 0.00 -0.457 OA ATOM 22 C LIG 1 3.624 0.864 4.131 0.00 0.00 +0.332 C ATOM 23 O LIG 1 3.650 0.422 5.264 0.00 0.00 -0.246 OA ATOM 24 C LIG 1 2.943 0.227 3.007 0.00 0.00 +0.097 C ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 O LIG 1 3.766 0.188 -0.167 0.00 0.00 -0.454 OA BRANCH 25 26 ATOM 26 C LIG 1 4.572 0.981 -0.916 0.00 0.00 +0.335 C ATOM 27 O LIG 1 4.464 2.195 -1.015 0.00 0.00 -0.245 OA BRANCH 26 30 ATOM 28 C LIG 1 6.774 -2.058 -2.036 0.00 0.00 +0.036 C ATOM 29 C LIG 1 5.764 -1.136 -1.428 0.00 0.00 -0.020 C ATOM 30 C LIG 1 5.637 0.194 -1.618 0.00 0.00 +0.029 C ATOM 31 C LIG 1 6.499 1.037 -2.514 0.00 0.00 +0.051 C ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 7 32 ATOM 32 C LIG 1 -3.376 -0.153 0.868 0.00 0.00 +0.245 C BRANCH 32 33 ATOM 33 O LIG 1 -3.251 -1.207 1.829 0.00 0.00 -0.464 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.956 -1.019 2.979 0.00 0.00 +0.304 C ATOM 35 O LIG 1 -4.630 -0.037 3.249 0.00 0.00 -0.251 OA ATOM 36 C LIG 1 -3.770 -2.197 3.885 0.00 0.00 +0.136 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 7 32 BRANCH 8 37 ATOM 37 O LIG 1 -3.829 1.403 -1.472 0.00 0.00 -0.461 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.073 1.983 -2.677 0.00 0.00 +0.304 C ATOM 39 O LIG 1 -3.241 2.172 -3.554 0.00 0.00 -0.251 OA ATOM 40 C LIG 1 -5.520 2.353 -2.784 0.00 0.00 +0.136 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 13