REMARK Name = BDB009995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.976 -1.140 -1.441 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.353 -1.461 -1.713 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.723 -1.863 -2.986 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.060 -2.098 -3.072 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 2.548 -1.867 -1.868 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -0.126 -2.001 -4.013 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.383 -1.720 -3.668 0.00 0.00 +0.242 A ATOM 8 N LIG 1 1.532 -1.523 -0.991 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -1.848 -1.308 -2.458 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.952 -1.952 -1.549 0.00 0.00 +0.144 A ATOM 11 S LIG 1 5.087 -2.672 -2.626 0.00 0.00 -0.073 S ATOM 12 C LIG 1 6.351 -2.315 -1.528 0.00 0.00 +0.067 A ATOM 13 C LIG 1 5.836 -1.672 -0.424 0.00 0.00 +0.119 A ATOM 14 N LIG 1 4.470 -1.468 -0.437 0.00 0.00 -0.244 NA ENDBRANCH 5 10 BRANCH 1 15 ATOM 15 N LIG 1 -1.420 -0.678 -0.210 0.00 0.00 -0.324 N ATOM 16 H LIG 1 -0.716 -0.138 0.282 0.00 0.00 +0.148 HD BRANCH 15 18 ATOM 17 C LIG 1 -2.688 1.376 -0.625 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -2.752 -0.067 -0.123 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 C LIG 1 -3.242 -0.173 1.328 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.601 0.465 1.735 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -3.996 0.678 3.138 0.00 0.00 +0.001 C ATOM 22 C LIG 1 -2.607 0.677 2.465 0.00 0.00 +0.005 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 7 23 ATOM 23 C LIG 1 -2.452 -1.860 -4.720 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -2.289 -2.185 -5.883 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.676 -1.564 -4.194 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -3.570 -1.336 -3.240 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 7 23 BRANCH 8 27 ATOM 27 C LIG 1 1.649 -1.401 0.458 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.691 0.027 0.959 0.00 0.00 -0.028 A ATOM 29 C LIG 1 2.248 1.083 0.224 0.00 0.00 +0.006 A ATOM 30 C LIG 1 2.264 2.383 0.738 0.00 0.00 +0.013 A ATOM 31 C LIG 1 1.746 2.656 2.011 0.00 0.00 +0.055 A ATOM 32 C LIG 1 1.207 1.600 2.758 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.191 0.302 2.242 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 1.740 4.061 2.561 0.00 0.00 +0.417 C ATOM 35 F LIG 1 1.997 4.108 3.898 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.662 4.875 1.976 0.00 0.00 -0.166 F ATOM 37 F LIG 1 0.536 4.674 2.390 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9