REMARK Name = BDB043567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.549 0.702 -0.446 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.096 -0.707 -0.247 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.438 -0.900 -0.083 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.036 0.230 0.756 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.724 1.606 0.152 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.281 1.765 -1.276 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.201 1.771 0.069 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.323 2.844 0.375 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.594 -1.644 -1.353 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.361 -2.775 -1.027 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.813 -3.644 -2.023 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.493 -3.397 -3.354 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.052 -4.464 -4.582 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.718 -2.292 -3.697 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.267 -1.424 -2.701 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.808 -2.259 0.510 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.419 -2.635 1.806 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.766 -3.890 2.311 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.284 -4.330 3.903 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.499 -4.787 1.539 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.889 -4.427 0.250 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.547 -3.173 -0.260 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.025 0.924 -0.584 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.269 2.049 -1.591 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.743 1.988 -3.005 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.218 1.879 -2.756 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.729 1.249 0.746 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.744 -0.051 1.428 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.011 -1.297 1.309 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.112 0.411 2.758 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 5.106 -1.051 -0.791 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.305 -0.194 0.464 0.00 0.00 +0.080 C ATOM 33 C LIG 1 6.343 -0.904 1.358 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.843 1.190 0.090 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.274 2.736 1.075 0.00 0.00 +0.071 C BRANCH 35 36 ATOM 36 C LIG 1 -3.751 2.669 1.388 0.00 0.00 +0.042 A ATOM 37 N LIG 1 -4.611 3.002 0.396 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 -5.939 2.949 0.672 0.00 0.00 +0.126 A ATOM 39 C LIG 1 -6.458 2.573 1.901 0.00 0.00 +0.077 A ATOM 40 C LIG 1 -5.560 2.233 2.912 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -4.190 2.283 2.655 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 -7.921 2.554 2.074 0.00 0.00 +0.338 C ATOM 43 O LIG 1 -8.742 2.840 1.224 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -8.292 2.175 3.310 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -9.272 2.208 3.288 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11