REMARK Name = BDB009866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.235 0.096 -0.725 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.631 -0.344 0.417 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.779 0.623 0.819 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.305 2.070 0.739 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.770 2.406 -0.655 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.236 3.855 -0.616 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.382 1.460 -1.001 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.339 1.895 -1.637 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.217 -1.743 0.194 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.982 -2.037 -0.948 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.515 -3.314 -1.137 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.295 -4.304 -0.184 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.951 -5.877 -0.418 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.548 -4.029 0.959 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.012 -2.754 1.149 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.345 0.328 2.207 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.551 0.402 3.364 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.096 0.106 4.614 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.102 0.183 6.016 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.435 -0.258 4.734 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.236 -0.324 3.596 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.695 -0.032 2.342 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.365 -0.819 -1.102 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 1.772 -0.928 -2.641 0.00 0.00 -0.018 C ATOM 25 C LIG 1 0.613 -0.539 -3.583 0.00 0.00 +0.012 C ATOM 26 C LIG 1 2.092 -2.422 -2.950 0.00 0.00 +0.012 C ATOM 27 C LIG 1 3.035 -0.144 -3.044 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.517 -0.933 -0.078 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 S LIG 1 3.216 0.553 0.601 0.00 0.00 -0.030 S ATOM 30 O LIG 1 4.018 1.220 -0.403 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.187 1.244 1.358 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 5.096 0.994 2.542 0.00 0.00 +0.028 C ATOM 33 C LIG 1 4.363 -0.106 1.800 0.00 0.00 +0.162 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.790 2.261 -1.804 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.080 3.005 -1.579 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.030 2.535 -0.971 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.094 4.249 -2.100 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -2.270 4.508 -2.557 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10