REMARK Name = BDB005934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.686 -0.599 0.738 0.00 0.00 +0.116 A ATOM 2 N LIG 1 -0.839 0.127 -0.090 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -0.872 1.455 0.317 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.704 1.436 1.435 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.952 2.593 2.169 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.320 3.728 1.707 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.519 3.782 0.612 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.292 2.657 -0.117 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.207 0.187 1.653 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.499 5.008 2.412 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.895 6.106 1.939 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -0.309 6.170 1.123 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.222 7.113 2.758 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.860 8.273 2.652 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.040 6.618 3.747 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.198 5.218 3.478 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.531 2.842 -1.299 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.906 3.095 -1.200 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.661 3.284 -2.354 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 4.350 3.568 -2.255 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.020 3.223 -3.581 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.692 2.999 -3.722 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.019 2.840 -2.580 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -2.019 -2.076 0.591 0.00 0.00 +0.079 C BRANCH 24 26 ATOM 25 C LIG 1 -0.951 -2.678 2.853 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -2.191 -2.809 1.959 0.00 0.00 -0.005 C ATOM 27 C LIG 1 -3.448 -2.440 2.756 0.00 0.00 +0.008 C ENDBRANCH 24 26 BRANCH 24 28 ATOM 28 C LIG 1 -3.226 -2.190 -0.353 0.00 0.00 +0.177 C BRANCH 28 29 ATOM 29 S LIG 1 -3.611 -3.830 -0.939 0.00 0.00 -0.033 S ATOM 30 O LIG 1 -4.052 -4.643 0.176 0.00 0.00 -0.175 OA ATOM 31 O LIG 1 -4.458 -3.668 -2.107 0.00 0.00 -0.175 OA ATOM 32 C LIG 1 -2.069 -4.497 -1.519 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.082 -0.413 -1.209 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.422 -0.605 -0.936 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.155 -0.912 -2.256 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.370 -1.828 -2.099 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.127 -1.619 -0.786 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.843 -0.265 -0.759 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.203 -1.792 0.431 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.708 -1.683 0.112 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8