REMARK Name = BDB009875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.668 0.665 0.260 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.639 0.545 -0.847 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.182 -0.899 -1.026 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.650 -1.434 0.339 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.610 -1.328 1.469 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.494 -2.383 1.317 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.896 0.038 1.481 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.410 0.475 2.526 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.814 1.531 -0.761 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.385 1.954 0.451 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.475 2.831 0.464 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.012 3.290 -0.735 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.351 4.370 -0.716 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.468 2.883 -1.948 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.379 2.007 -1.961 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.315 -1.888 -1.808 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.006 -1.633 -2.209 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.718 -2.577 -2.958 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.332 -2.240 -3.457 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.135 -3.788 -3.319 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.173 -4.058 -2.935 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.891 -3.116 -2.196 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.408 1.705 0.151 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 -0.061 3.024 0.725 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.825 4.027 -0.113 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.581 4.326 0.297 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.708 1.220 0.819 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.163 1.786 -0.036 0.00 0.00 +0.032 S ATOM 29 O LIG 1 3.096 1.370 -1.418 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.414 3.164 0.324 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.379 0.933 0.748 0.00 0.00 -0.189 NA ATOM 32 H LIG 1 5.034 1.585 1.186 0.00 0.00 +0.148 HD BRANCH 31 34 ATOM 33 C LIG 1 3.912 -1.398 -0.033 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.972 -0.334 0.257 0.00 0.00 +0.031 C ATOM 35 C LIG 1 5.850 -0.067 -0.970 0.00 0.00 +0.029 C ATOM 36 C LIG 1 5.872 -0.855 1.395 0.00 0.00 +0.029 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.296 -1.496 2.855 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.970 -2.819 3.108 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.197 -3.714 2.315 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.357 -2.939 4.396 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.778 -3.823 4.443 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11