REMARK Name = BDB014329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.687 -1.838 -0.724 0.00 0.00 +0.052 A ATOM 2 N LIG 1 0.629 -0.949 -0.868 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.555 -1.542 -0.449 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.233 -2.854 -0.111 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -1.134 -3.766 0.305 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.387 -3.267 0.346 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.788 -2.018 0.054 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.881 -1.102 -0.333 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.155 -3.031 -0.274 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.614 -2.430 -3.756 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.985 -1.801 -2.547 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.660 -2.099 -2.200 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.077 -1.537 -1.057 0.00 0.00 -0.001 A ATOM 14 C LIG 1 3.838 -0.695 -0.241 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.161 -0.405 -0.572 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.733 -0.958 -1.718 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.436 -4.247 0.803 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.625 -4.017 0.940 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.881 -5.465 1.062 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.911 -5.431 0.891 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.285 0.199 -0.593 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.573 0.897 -0.432 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.614 0.631 -0.146 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.082 1.725 -1.112 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.546 1.210 1.269 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.894 1.595 1.945 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.264 1.155 3.282 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.355 0.222 2.456 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.749 0.371 -1.491 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.054 1.488 -0.525 0.00 0.00 -0.010 A ATOM 31 C LIG 1 1.612 2.662 -1.021 0.00 0.00 +0.116 A ATOM 32 N LIG 1 1.900 3.750 -0.272 0.00 0.00 -0.251 NA ATOM 33 C LIG 1 1.621 3.701 1.061 0.00 0.00 +0.144 A ATOM 34 C LIG 1 1.061 2.565 1.643 0.00 0.00 +0.032 A ATOM 35 C LIG 1 0.771 1.459 0.845 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 C LIG 1 1.956 4.896 1.946 0.00 0.00 +0.434 C ATOM 37 F LIG 1 0.979 5.154 2.865 0.00 0.00 -0.164 F ATOM 38 F LIG 1 2.138 6.064 1.268 0.00 0.00 -0.164 F ATOM 39 F LIG 1 3.095 4.702 2.673 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9