REMARK Name = BDB052052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.452 0.662 0.168 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.810 -0.678 0.079 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.386 -1.646 0.152 0.00 0.00 -0.071 S ATOM 4 C LIG 1 0.581 -0.230 0.240 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -0.087 0.904 0.253 0.00 0.00 -0.243 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.123 4.003 0.083 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -2.935 4.013 -0.650 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.066 2.919 -0.614 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.378 1.790 0.151 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.561 1.791 0.901 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.431 2.889 0.863 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.109 5.166 0.676 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.883 5.133 -0.043 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.108 -1.333 -0.101 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.578 -2.276 0.823 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.826 -2.888 0.652 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.622 -2.564 -0.446 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -5.158 -1.624 -1.369 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.913 -1.013 -1.201 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.854 -3.084 -0.729 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.359 -4.067 0.166 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 2.073 -0.333 0.328 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 S LIG 1 2.820 -0.525 -1.329 0.00 0.00 -0.117 S BRANCH 23 24 ATOM 24 C LIG 1 4.525 -0.762 -0.839 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.394 0.278 -0.472 0.00 0.00 +0.058 A ATOM 26 CL LIG 1 4.896 1.936 -0.453 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.721 0.007 -0.103 0.00 0.00 +0.066 A ATOM 28 C LIG 1 7.197 -1.303 -0.107 0.00 0.00 +0.123 A ATOM 29 C LIG 1 6.337 -2.338 -0.480 0.00 0.00 +0.047 A ATOM 30 C LIG 1 5.015 -2.073 -0.848 0.00 0.00 +0.020 A BRANCH 28 31 ATOM 31 O LIG 1 8.457 -1.713 0.227 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 9.432 -0.725 0.525 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 9.955 0.061 -0.666 0.00 0.00 +0.343 C ATOM 34 O LIG 1 10.156 1.266 -0.690 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 10.228 -0.701 -1.743 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 10.541 -0.068 -2.422 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11