REMARK Name = BDB010190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.121 -0.515 -0.726 0.00 0.00 +0.199 A ATOM 2 N LIG 1 1.082 -0.417 0.181 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.032 -0.995 -0.396 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.387 -1.301 -1.680 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.404 -1.831 -2.623 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.651 -2.018 -2.189 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.154 -1.768 -0.953 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.343 -1.258 -0.006 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.707 -1.022 -1.862 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.606 -2.615 -3.152 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.854 -2.904 -2.748 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.243 -2.762 -1.832 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.495 -3.430 -3.798 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.652 -3.816 -3.808 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.630 -3.464 -4.862 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.391 -2.918 -4.392 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 3.368 -0.096 -0.445 0.00 0.00 -0.307 N ATOM 18 H LIG 1 3.728 0.028 0.501 0.00 0.00 +0.150 HD BRANCH 17 20 ATOM 19 C LIG 1 4.624 0.796 -2.335 0.00 0.00 +0.034 C ATOM 20 C LIG 1 4.463 -0.383 -1.376 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 5.751 -0.599 -0.575 0.00 0.00 +0.061 A ATOM 22 N LIG 1 5.774 -0.160 0.719 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 6.918 -0.344 1.414 0.00 0.00 +0.111 A ATOM 24 C LIG 1 8.049 -0.950 0.892 0.00 0.00 +0.020 A ATOM 25 C LIG 1 8.009 -1.395 -0.424 0.00 0.00 +0.003 A ATOM 26 C LIG 1 6.848 -1.220 -1.171 0.00 0.00 +0.025 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 8 27 ATOM 27 N LIG 1 -1.775 -1.066 1.293 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -1.159 -1.554 1.936 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.180 -1.152 1.713 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -3.789 -2.530 1.492 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.024 0.029 1.200 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -4.779 0.018 -0.158 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -6.074 -0.311 0.602 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -5.408 0.228 1.878 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 1.145 0.250 1.472 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.653 1.677 1.403 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.528 2.055 2.055 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -0.988 3.373 1.994 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.276 4.345 1.277 0.00 0.00 +0.055 A ATOM 40 C LIG 1 0.915 3.974 0.639 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.373 2.655 0.700 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -0.764 5.772 1.229 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -2.123 5.871 1.239 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.351 6.447 0.121 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -0.330 6.502 2.295 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10