REMARK Name = BDB009842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.164 -1.724 1.241 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.180 -0.973 1.220 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.175 -1.484 1.736 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.217 0.329 0.710 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.787 0.817 -0.279 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.118 0.028 -0.342 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.865 -1.460 -0.108 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.083 2.311 -0.110 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.527 2.837 1.114 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.800 4.200 1.246 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.636 5.048 0.154 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.970 6.728 0.319 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.202 4.546 -1.069 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.927 3.183 -1.202 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.870 0.241 -1.654 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.139 0.844 -1.634 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.836 1.061 -2.823 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.386 1.807 -2.781 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.286 0.681 -4.045 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.030 0.078 -4.078 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.327 -0.142 -2.892 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -0.445 -3.854 2.640 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.917 -3.268 1.311 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.521 1.051 0.708 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.805 1.759 2.026 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.017 1.559 3.303 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.427 1.055 3.211 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.757 0.290 0.204 0.00 0.00 +0.194 C BRANCH 28 29 ATOM 29 S LIG 1 2.592 -0.181 -1.501 0.00 0.00 -0.001 S ATOM 30 O LIG 1 1.550 -1.180 -1.648 0.00 0.00 -0.169 OA ATOM 31 O LIG 1 2.551 1.032 -2.299 0.00 0.00 -0.169 OA BRANCH 29 32 ATOM 32 C LIG 1 4.131 -0.996 -1.848 0.00 0.00 +0.091 A ATOM 33 C LIG 1 4.307 -2.315 -1.424 0.00 0.00 +0.065 A ATOM 34 C LIG 1 5.507 -2.952 -1.710 0.00 0.00 +0.125 A ATOM 35 F LIG 1 5.695 -4.215 -1.305 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.520 -2.302 -2.409 0.00 0.00 +0.038 A ATOM 37 C LIG 1 6.332 -0.988 -2.841 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.132 -0.330 -2.564 0.00 0.00 +0.027 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 C LIG 1 -1.953 -1.206 2.463 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.396 -1.626 2.490 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.328 -1.001 2.011 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.601 -2.805 3.098 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.569 -2.950 3.037 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11