REMARK Name = BDB009714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.285 0.619 0.192 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.190 -0.431 -0.367 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.318 -0.918 0.586 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.775 -1.076 2.006 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.147 0.225 2.517 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.557 -0.051 3.916 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.018 0.637 1.566 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.037 1.074 2.027 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.812 -0.011 -1.702 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.589 1.155 -1.808 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.159 1.520 -3.029 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.962 0.721 -4.152 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.662 1.174 -5.657 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.200 -0.441 -4.065 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.627 -0.808 -2.845 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.973 -2.216 0.119 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.337 -2.217 -0.218 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.954 -3.386 -0.666 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.623 -3.365 -1.084 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.229 -4.568 -0.782 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.877 -4.583 -0.445 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.252 -3.416 0.002 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.773 1.150 -0.737 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.029 3.575 -0.559 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.160 2.626 -0.482 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.019 0.229 -0.858 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.883 0.285 0.327 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 2.439 0.523 1.228 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.121 -0.839 0.488 0.00 0.00 +0.060 S ATOM 30 O LIG 1 3.715 -2.006 -0.265 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 4.430 -0.891 1.899 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 5.505 -0.085 -0.316 0.00 0.00 +0.123 A ATOM 33 C LIG 1 6.624 -0.849 -0.657 0.00 0.00 +0.067 A ATOM 34 CL LIG 1 6.798 -2.525 -0.285 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 7.700 -0.235 -1.313 0.00 0.00 +0.022 A ATOM 36 C LIG 1 7.664 1.127 -1.617 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.555 1.889 -1.260 0.00 0.00 +0.002 A ATOM 38 C LIG 1 5.478 1.288 -0.608 0.00 0.00 +0.030 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -2.104 1.435 2.591 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.366 1.169 3.368 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.356 0.645 2.880 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.305 1.547 4.661 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.460 1.953 4.934 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11