REMARK Name = BDB009855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.209 -0.839 0.471 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.367 0.511 0.227 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.899 0.549 0.517 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.652 -0.722 0.086 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.834 -1.768 -0.686 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.621 -1.381 -2.160 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.464 -1.966 -0.017 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.039 -3.092 0.018 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.331 1.663 0.959 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.222 1.843 2.348 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.861 2.910 2.985 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.618 3.809 2.239 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.407 5.120 3.025 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.741 3.651 0.862 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.099 2.586 0.226 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.593 1.800 -0.019 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.550 2.151 -1.378 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.196 3.303 -1.831 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.129 3.715 -3.501 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.895 4.119 -0.947 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.950 3.780 0.403 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.306 2.629 0.863 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.649 -0.991 0.839 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.766 -1.861 2.088 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.991 -1.759 2.968 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.663 -1.283 3.478 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.551 -1.566 -0.269 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 2.983 -0.347 -1.490 0.00 0.00 -0.030 S ATOM 29 O LIG 1 1.778 0.036 -2.203 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.809 0.663 -0.857 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 5.317 -1.713 -2.077 0.00 0.00 +0.028 C ATOM 32 C LIG 1 3.999 -1.241 -2.655 0.00 0.00 +0.162 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.568 -3.138 -0.642 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.976 -3.106 -1.166 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.972 -2.799 -0.533 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.061 -3.436 -2.467 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -5.018 -3.372 -2.671 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10