REMARK Name = BDB009698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.029 -0.211 0.598 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.093 -0.938 -0.052 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.503 -0.390 0.313 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.446 0.328 1.663 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.469 1.524 1.619 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.265 1.984 3.077 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.112 1.090 1.054 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.823 1.895 1.026 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.952 -1.001 -1.572 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.023 -2.245 -2.224 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.915 -2.331 -3.614 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.740 -1.174 -4.367 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.599 -1.279 -6.078 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.676 0.069 -3.743 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.784 0.156 -2.353 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.565 -1.484 0.280 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.475 -1.532 -0.789 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.439 -2.538 -0.855 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.540 -2.580 -2.177 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.513 -3.512 0.137 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.614 -3.480 1.201 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.645 -2.476 1.271 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.425 -0.762 0.562 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.000 -2.654 2.227 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.509 -2.279 0.838 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.200 -0.358 -0.721 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.619 -0.825 -0.744 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.076 -1.198 -2.100 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.755 0.043 0.189 0.00 0.00 +0.034 S ATOM 30 O LIG 1 4.225 0.183 1.527 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 6.051 -0.564 -0.029 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.875 1.704 -0.549 0.00 0.00 +0.148 C ATOM 33 C LIG 1 5.546 2.713 0.347 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.060 2.780 0.117 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.018 2.660 0.724 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 -1.572 4.072 1.074 0.00 0.00 +0.226 C ATOM 37 N LIG 1 -0.197 4.340 0.879 0.00 0.00 -0.223 N ATOM 38 H LIG 1 0.463 3.556 0.775 0.00 0.00 +0.167 HD ATOM 39 O LIG 1 -2.379 4.911 1.456 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 0.195 5.531 1.324 0.00 0.00 +0.173 C ATOM 41 N LIG 1 0.601 6.550 1.695 0.00 0.00 -0.174 NA ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11