REMARK Name = BDB012722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.665 -0.553 0.418 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.438 -1.954 0.595 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.069 -2.080 0.827 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.554 -3.320 1.042 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.258 -4.457 1.023 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.625 -4.348 0.797 0.00 0.00 +0.124 A ATOM 7 F LIG 1 -2.374 -5.458 0.785 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.412 -0.797 0.781 0.00 0.00 -0.261 N ATOM 9 C LIG 1 -2.238 -3.114 0.581 0.00 0.00 +0.051 A ATOM 10 N LIG 1 -0.525 0.133 0.528 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.901 -0.057 0.169 0.00 0.00 -0.296 N ATOM 12 H LIG 1 -3.667 -0.734 0.116 0.00 0.00 +0.154 HD BRANCH 11 14 ATOM 13 C LIG 1 -4.729 1.534 -0.295 0.00 0.00 +0.083 A ATOM 14 C LIG 1 -3.366 1.264 -0.040 0.00 0.00 +0.065 A ATOM 15 C LIG 1 -2.535 2.384 -0.014 0.00 0.00 +0.134 A ATOM 16 N LIG 1 -2.939 3.667 -0.211 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -4.246 3.868 -0.450 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -5.172 2.848 -0.501 0.00 0.00 +0.036 A BRANCH 13 20 ATOM 19 O LIG 1 -5.445 -0.762 -0.181 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 -5.708 0.417 -0.345 0.00 0.00 +0.339 C BRANCH 20 21 ATOM 21 O LIG 1 -6.967 0.818 -0.598 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -7.494 -0.009 -0.601 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 23 ATOM 23 C LIG 1 1.789 -0.369 0.957 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 2.506 -0.239 -0.390 0.00 0.00 +0.108 C BRANCH 24 25 ATOM 25 N LIG 1 3.930 0.099 -0.244 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 4.162 1.463 0.291 0.00 0.00 +0.160 C ATOM 27 C LIG 1 5.469 1.940 -0.347 0.00 0.00 +0.262 C ATOM 28 F LIG 1 6.395 2.285 0.569 0.00 0.00 -0.204 F ATOM 29 F LIG 1 5.239 3.025 -1.125 0.00 0.00 -0.204 F ATOM 30 C LIG 1 5.941 0.786 -1.202 0.00 0.00 +0.092 C ATOM 31 C LIG 1 4.640 0.075 -1.530 0.00 0.00 +0.090 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 7