REMARK Name = BDB040832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.929 3.273 0.768 0.00 0.00 -0.120 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.796 1.565 1.245 0.00 0.00 +0.016 A ATOM 3 C LIG 1 3.888 0.712 1.222 0.00 0.00 -0.004 A ATOM 4 C LIG 1 5.301 0.965 0.811 0.00 0.00 +0.145 C ATOM 5 N LIG 1 5.954 -0.307 1.090 0.00 0.00 -0.282 N ATOM 6 C LIG 1 5.046 -1.283 1.469 0.00 0.00 +0.248 C ATOM 7 O LIG 1 5.234 -2.472 1.637 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.746 -0.622 1.610 0.00 0.00 +0.045 A ATOM 9 C LIG 1 2.549 -1.161 2.034 0.00 0.00 +0.051 A ATOM 10 C LIG 1 1.461 -0.300 2.072 0.00 0.00 +0.125 A ATOM 11 F LIG 1 0.274 -0.764 2.485 0.00 0.00 -0.205 F ATOM 12 C LIG 1 1.572 1.046 1.692 0.00 0.00 +0.053 A BRANCH 5 13 ATOM 13 C LIG 1 7.301 -0.588 0.602 0.00 0.00 +0.163 C ATOM 14 C LIG 1 7.255 -1.176 -0.817 0.00 0.00 +0.240 C ATOM 15 O LIG 1 6.365 -0.924 -1.628 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 8.338 -1.938 -1.189 0.00 0.00 -0.255 N ATOM 17 H LIG 1 8.305 -2.328 -2.121 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 9.431 -2.282 -0.434 0.00 0.00 +0.219 C ATOM 19 O LIG 1 10.321 -2.989 -0.896 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.506 -1.688 0.952 0.00 0.00 +0.098 C ATOM 21 C LIG 1 8.117 -1.481 1.534 0.00 0.00 +0.041 C ENDBRANCH 5 13 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 2.502 3.148 -1.006 0.00 0.00 +0.109 C BRANCH 22 26 ATOM 23 C LIG 1 -1.613 1.969 -1.659 0.00 0.00 -0.034 A ATOM 24 C LIG 1 -1.310 3.219 -1.104 0.00 0.00 +0.005 A ATOM 25 C LIG 1 0.017 3.609 -0.912 0.00 0.00 +0.005 A ATOM 26 C LIG 1 1.069 2.748 -1.253 0.00 0.00 -0.037 A ATOM 27 C LIG 1 0.766 1.497 -1.809 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -0.562 1.111 -2.006 0.00 0.00 +0.005 A BRANCH 23 29 ATOM 29 C LIG 1 -3.049 1.534 -1.822 0.00 0.00 +0.116 C BRANCH 29 30 ATOM 30 N LIG 1 -3.523 0.888 -0.601 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -2.886 0.129 -0.368 0.00 0.00 +0.123 HD BRANCH 30 35 ATOM 32 C LIG 1 -7.803 -0.155 -0.698 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -6.755 -0.919 0.137 0.00 0.00 -0.025 C ATOM 34 C LIG 1 -5.531 -0.082 0.631 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.890 0.391 -0.721 0.00 0.00 +0.061 C ATOM 36 C LIG 1 -5.048 -0.867 -1.608 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -5.825 1.058 1.590 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -4.624 -1.176 1.269 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -4.822 -2.379 0.334 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -5.835 -1.844 -0.701 0.00 0.00 -0.003 C ATOM 41 C LIG 1 -7.549 -1.648 1.241 0.00 0.00 +0.012 C ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 7