REMARK Name = BDB002719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.456 0.363 -0.079 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.850 1.445 0.713 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.163 1.541 1.188 0.00 0.00 +0.030 A ATOM 4 C LIG 1 3.086 0.543 0.875 0.00 0.00 +0.109 A ATOM 5 C LIG 1 2.698 -0.564 0.118 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.385 -0.651 -0.351 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 4.748 0.634 1.489 0.00 0.00 +0.074 S ATOM 8 O LIG 1 5.165 -0.696 1.877 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 4.809 1.728 2.439 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 5.583 1.183 0.137 0.00 0.00 -0.194 N ATOM 11 H LIG 1 6.071 2.045 0.368 0.00 0.00 +0.176 HD BRANCH 10 12 ATOM 12 C LIG 1 6.429 0.172 -0.448 0.00 0.00 +0.177 A ATOM 13 S LIG 1 8.133 0.259 -0.372 0.00 0.00 -0.059 S ATOM 14 C LIG 1 8.223 -1.184 -1.296 0.00 0.00 +0.068 A ATOM 15 C LIG 1 6.950 -1.604 -1.620 0.00 0.00 +0.120 A ATOM 16 N LIG 1 5.921 -0.810 -1.149 0.00 0.00 -0.232 NA ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 N LIG 1 -0.857 0.179 -0.568 0.00 0.00 -0.297 N ATOM 18 H LIG 1 -1.022 -0.725 -0.995 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -1.872 1.107 -0.828 0.00 0.00 +0.141 C ATOM 20 S LIG 1 -1.685 2.752 -1.050 0.00 0.00 -0.018 S BRANCH 19 23 ATOM 21 O LIG 1 -4.588 1.834 -1.983 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 -4.367 0.885 -1.239 0.00 0.00 +0.252 C ATOM 23 N LIG 1 -3.095 0.414 -0.911 0.00 0.00 -0.263 N ATOM 24 H LIG 1 -3.075 -0.448 -0.383 0.00 0.00 +0.157 HD BRANCH 22 25 ATOM 25 C LIG 1 -5.530 0.098 -0.731 0.00 0.00 +0.072 A ATOM 26 C LIG 1 -5.393 -1.080 0.007 0.00 0.00 +0.135 A ATOM 27 F LIG 1 -4.177 -1.576 0.290 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -6.507 -1.781 0.466 0.00 0.00 +0.039 A ATOM 29 C LIG 1 -7.787 -1.305 0.189 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -7.946 -0.131 -0.547 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.825 0.567 -1.004 0.00 0.00 +0.016 A ENDBRANCH 22 25 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 7