REMARK Name = BDB011107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.167 -0.413 0.317 0.00 0.00 +0.166 A ATOM 2 N LIG 1 0.482 -1.181 1.180 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.825 -0.939 1.236 0.00 0.00 +0.131 A ATOM 4 N LIG 1 -1.735 -1.632 2.078 0.00 0.00 -0.307 N ATOM 5 C LIG 1 -3.072 -1.294 1.522 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -2.917 0.006 0.709 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -3.599 -2.474 0.677 0.00 0.00 +0.182 C ATOM 8 O LIG 1 -3.717 -3.696 1.429 0.00 0.00 -0.376 OA ATOM 9 C LIG 1 -2.740 -3.829 2.479 0.00 0.00 +0.179 C ATOM 10 C LIG 1 -1.434 -3.065 2.206 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.453 0.010 0.458 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -0.691 0.752 -0.409 0.00 0.00 +0.130 A ATOM 13 N LIG 1 0.631 0.523 -0.494 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 5.297 -1.331 -0.012 0.00 0.00 +0.117 A ATOM 15 N LIG 1 4.413 -2.303 0.226 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 3.108 -1.944 0.335 0.00 0.00 +0.125 A ATOM 17 C LIG 1 2.611 -0.645 0.215 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.571 0.362 -0.002 0.00 0.00 +0.070 A ATOM 19 C LIG 1 4.926 -0.003 -0.125 0.00 0.00 +0.056 A BRANCH 18 20 ATOM 20 C LIG 1 3.209 1.823 -0.095 0.00 0.00 +0.418 C ATOM 21 F LIG 1 2.303 2.235 0.833 0.00 0.00 -0.166 F ATOM 22 F LIG 1 4.293 2.636 0.099 0.00 0.00 -0.166 F ATOM 23 F LIG 1 2.726 2.177 -1.316 0.00 0.00 -0.166 F ENDBRANCH 18 20 BRANCH 14 24 ATOM 24 N LIG 1 6.632 -1.706 -0.099 0.00 0.00 -0.343 N ATOM 25 H LIG 1 6.662 -2.720 -0.022 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 7.065 -1.381 -0.955 0.00 0.00 +0.144 HD ENDBRANCH 14 24 ENDBRANCH 1 17 BRANCH 12 27 ATOM 27 N LIG 1 -1.304 1.726 -1.221 0.00 0.00 -0.310 N ATOM 28 C LIG 1 -0.535 2.007 -2.458 0.00 0.00 +0.134 C ATOM 29 C LIG 1 -1.295 3.045 -3.298 0.00 0.00 +0.178 C ATOM 30 O LIG 1 -1.499 4.264 -2.563 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -2.234 4.005 -1.356 0.00 0.00 +0.178 C ATOM 32 C LIG 1 -1.516 2.981 -0.459 0.00 0.00 +0.134 C ENDBRANCH 12 27 TORSDOF 4