REMARK Name = BDB061834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.896 -0.925 2.041 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.874 -1.360 1.127 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.314 -0.723 2.674 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.419 -0.559 3.884 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.524 -0.754 1.805 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.743 -1.133 2.386 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.907 -1.179 1.594 0.00 0.00 +0.001 A ATOM 8 C LIG 1 5.257 -1.526 1.866 0.00 0.00 +0.027 A ATOM 9 C LIG 1 5.967 -1.392 0.696 0.00 0.00 +0.087 A ATOM 10 N LIG 1 5.101 -0.958 -0.280 0.00 0.00 -0.342 N ATOM 11 C LIG 1 3.826 -0.832 0.241 0.00 0.00 +0.049 A ATOM 12 C LIG 1 2.614 -0.436 -0.348 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.468 -0.399 0.455 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 5.490 -0.726 -1.666 0.00 0.00 +0.157 C BRANCH 14 15 ATOM 15 C LIG 1 6.205 0.592 -1.835 0.00 0.00 -0.025 A ATOM 16 C LIG 1 5.496 1.802 -1.806 0.00 0.00 +0.043 A ATOM 17 C LIG 1 6.170 3.009 -1.961 0.00 0.00 +0.124 A ATOM 18 F LIG 1 5.480 4.157 -1.936 0.00 0.00 -0.205 F ATOM 19 C LIG 1 7.547 3.043 -2.143 0.00 0.00 +0.038 A ATOM 20 C LIG 1 8.265 1.850 -2.169 0.00 0.00 +0.003 A ATOM 21 C LIG 1 7.598 0.631 -2.015 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.103 -1.065 2.819 0.00 0.00 +0.140 C BRANCH 22 26 ATOM 23 C LIG 1 -5.578 -0.323 0.363 0.00 0.00 +0.048 A ATOM 24 C LIG 1 -4.968 -1.576 0.311 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -3.837 -1.857 1.102 0.00 0.00 +0.061 A ATOM 26 C LIG 1 -3.327 -0.852 1.958 0.00 0.00 -0.019 A ATOM 27 C LIG 1 -3.943 0.413 1.972 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.058 0.676 1.176 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 -3.178 -3.214 0.994 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.168 -3.889 2.175 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.878 -3.124 0.594 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.782 -4.045 0.100 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 23 33 ATOM 33 N LIG 1 -6.683 -0.029 -0.495 0.00 0.00 -0.221 N ATOM 34 H LIG 1 -7.314 -0.826 -0.608 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 -6.264 0.502 -2.057 0.00 0.00 +0.043 S ATOM 36 O LIG 1 -6.677 -0.568 -2.941 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -4.911 1.014 -2.074 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 -7.183 2.986 -1.280 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -7.396 1.867 -2.277 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 23 33 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9