REMARK Name = BDB013355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.640 -1.960 -1.723 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.445 -2.296 -0.813 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.159 -1.623 -1.320 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.630 -2.262 -2.020 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.053 -0.270 -0.994 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.030 0.466 -0.287 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.516 -0.365 0.947 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.718 -1.865 0.642 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.814 1.933 0.085 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.431 2.941 -0.681 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.324 4.290 -0.328 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.611 4.653 0.808 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.479 6.311 1.241 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.013 3.677 1.596 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.121 2.328 1.241 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.741 0.180 1.681 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.728 0.233 3.087 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.831 0.718 3.790 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.788 0.776 5.509 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.966 1.150 3.112 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.997 1.094 1.720 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.895 0.609 1.010 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.251 0.339 -1.630 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.032 0.816 -3.059 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.315 1.109 -3.677 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.646 2.232 -3.410 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.203 1.254 -0.815 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.587 0.743 0.543 0.00 0.00 -0.206 N BRANCH 28 29 ATOM 29 C LIG 1 2.801 -0.663 0.764 0.00 0.00 +0.051 A ATOM 30 C LIG 1 2.225 -1.262 1.887 0.00 0.00 +0.025 A ATOM 31 C LIG 1 2.433 -2.616 2.151 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.236 -3.374 1.302 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.843 -2.775 0.200 0.00 0.00 +0.002 A ATOM 34 C LIG 1 3.638 -1.419 -0.062 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 3.560 1.793 1.481 0.00 0.00 +0.043 S ATOM 36 O LIG 1 3.208 3.157 1.143 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 3.538 1.354 2.861 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 5.196 1.503 0.835 0.00 0.00 +0.218 C ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.222 -3.839 -0.787 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.024 -4.502 -2.131 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.612 -4.261 -3.172 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.138 -5.517 -2.071 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -0.081 -5.826 -2.999 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11