REMARK Name = BDB052762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.682 -0.812 1.297 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.216 -2.156 0.686 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.492 -3.396 1.555 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.435 -3.122 3.049 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.400 -2.093 3.390 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.450 -1.981 4.402 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.088 -0.803 2.776 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.260 -2.127 0.273 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.611 -2.373 -1.062 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.950 -2.368 -1.460 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.969 -2.128 -0.537 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.632 -1.869 0.789 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.289 -1.867 1.190 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 5.230 -2.154 -1.063 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 6.344 -2.191 -0.168 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.846 -0.786 0.167 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.461 -0.218 -1.004 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.306 0.808 -0.662 0.00 0.00 +0.157 A ATOM 19 C LIG 1 9.670 0.552 -0.469 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 10.315 -1.047 -0.605 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 10.548 1.593 -0.153 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.075 2.907 -0.031 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.021 4.030 0.276 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.718 3.166 -0.264 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.839 2.125 -0.582 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 6.183 2.522 -0.876 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.963 -0.388 0.184 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.628 -0.017 0.382 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.149 0.969 -0.198 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.502 -1.676 0.567 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -4.974 -1.987 0.724 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.101 -1.909 1.929 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.706 0.389 -0.824 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -7.372 1.458 -0.718 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -6.159 0.848 -1.071 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.967 1.081 -0.349 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -5.015 1.986 0.721 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.625 2.418 1.647 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.221 2.604 1.074 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.393 2.341 0.364 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -8.633 1.164 -1.500 0.00 0.00 +0.063 C BRANCH 41 42 ATOM 42 C LIG 1 -8.670 1.863 -2.861 0.00 0.00 +0.164 C BRANCH 42 44 ATOM 43 C LIG 1 -7.850 1.780 -5.071 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -7.832 1.167 -3.789 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13