REMARK Name = BDB046362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.610 -0.631 0.958 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.989 -0.798 1.238 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.832 -0.023 1.067 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.907 1.366 0.925 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.146 2.003 0.971 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.305 1.246 1.129 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.230 -0.142 1.286 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -2.941 -2.303 1.360 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -2.412 -2.863 -1.071 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.382 -3.037 0.090 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -5.499 1.929 1.185 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.517 1.502 0.362 0.00 0.00 +0.130 A ATOM 13 C LIG 1 -7.809 1.576 0.885 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -8.904 1.193 0.104 0.00 0.00 +0.063 A ATOM 15 CL LIG 1 -10.474 1.296 0.818 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -8.704 0.744 -1.206 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -10.008 0.247 -2.225 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -7.411 0.695 -1.734 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -6.317 1.081 -0.955 0.00 0.00 +0.048 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.136 -0.538 2.179 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.456 0.177 1.927 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.280 -0.491 0.829 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.531 0.196 0.756 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.426 -0.228 -0.186 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.657 0.435 -0.158 0.00 0.00 +0.054 A ATOM 26 C LIG 1 6.674 0.118 -1.072 0.00 0.00 -0.003 A ATOM 27 C LIG 1 6.439 -0.884 -2.020 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.213 -1.551 -2.051 0.00 0.00 +0.004 A ATOM 29 C LIG 1 4.208 -1.224 -1.138 0.00 0.00 +0.045 A BRANCH 26 30 ATOM 30 C LIG 1 7.943 0.840 -1.036 0.00 0.00 +0.084 A ATOM 31 C LIG 1 8.164 2.158 -1.171 0.00 0.00 +0.208 A ATOM 32 N LIG 1 9.471 2.514 -1.074 0.00 0.00 -0.287 N ATOM 33 H LIG 1 9.781 3.470 -1.158 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 10.360 1.492 -0.860 0.00 0.00 +0.291 A ATOM 35 O LIG 1 11.570 1.577 -0.747 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 9.439 -0.020 -0.778 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 7.270 3.155 -1.399 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 6.388 2.753 -1.494 0.00 0.00 +0.294 HD ENDBRANCH 31 37 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12