REMARK Name = BDB011871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.887 -0.254 -1.022 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.696 0.973 -0.553 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.662 1.424 -1.662 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.877 2.135 -0.114 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.353 3.136 0.761 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -0.788 4.222 0.887 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.341 2.365 -0.831 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.426 1.465 -0.728 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.650 1.823 -1.321 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.788 3.012 -2.040 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.710 3.879 -2.159 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.335 0.237 0.007 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.498 3.563 -1.549 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.204 -0.585 0.008 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.128 -1.587 0.722 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.732 -1.947 -0.631 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.638 -1.483 -1.350 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.071 -2.215 -1.762 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.329 -1.245 0.178 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.131 -3.405 -0.999 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.605 -3.497 -2.449 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.433 -3.487 -0.096 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -4.072 -4.002 -0.029 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -4.099 -5.012 -0.166 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -2.599 2.816 1.542 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -2.849 3.889 2.935 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -1.718 3.768 3.836 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -4.187 3.599 3.427 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -2.906 5.552 2.300 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.454 -0.150 0.874 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 3.361 -1.215 0.280 0.00 0.00 -0.012 A ATOM 32 C LIG 1 4.508 -1.685 1.084 0.00 0.00 +0.022 A ATOM 33 C LIG 1 5.355 -2.664 0.552 0.00 0.00 +0.141 A ATOM 34 C LIG 1 6.462 -3.158 1.245 0.00 0.00 +0.067 A ATOM 35 C LIG 1 6.736 -2.663 2.513 0.00 0.00 +0.044 A ATOM 36 C LIG 1 5.915 -1.690 3.078 0.00 0.00 +0.021 A ATOM 37 CL LIG 1 8.093 -3.252 3.389 0.00 0.00 -0.083 Cl ATOM 38 O LIG 1 5.137 -3.214 -0.725 0.00 0.00 -0.422 OA ATOM 39 C LIG 1 4.068 -2.808 -1.498 0.00 0.00 +0.338 A ATOM 40 O LIG 1 3.844 -3.266 -2.612 0.00 0.00 -0.245 OA ATOM 41 C LIG 1 4.808 -1.205 2.368 0.00 0.00 +0.013 A ATOM 42 C LIG 1 3.193 -1.773 -0.931 0.00 0.00 +0.098 A ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7