REMARK Name = BDB009991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.542 -1.269 -0.030 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.459 -2.115 0.188 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.631 -3.301 0.877 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.539 -3.978 1.014 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.452 -3.251 0.394 0.00 0.00 +0.200 A ATOM 6 N LIG 1 -1.806 -3.736 1.357 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.808 -2.883 1.069 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.876 -2.123 -0.165 0.00 0.00 -0.311 N ATOM 9 N LIG 1 -2.735 -1.705 0.416 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.847 -3.609 0.332 0.00 0.00 +0.264 A ATOM 11 O LIG 1 3.849 -2.724 -0.010 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.998 -3.447 0.076 0.00 0.00 +0.217 A ATOM 13 C LIG 1 4.668 -4.719 0.460 0.00 0.00 +0.153 A ATOM 14 N LIG 1 3.311 -4.814 0.620 0.00 0.00 -0.215 NA ENDBRANCH 5 10 BRANCH 1 15 ATOM 15 N LIG 1 -1.414 -0.035 -0.664 0.00 0.00 -0.324 N ATOM 16 H LIG 1 -0.628 0.473 -0.266 0.00 0.00 +0.148 HD BRANCH 15 18 ATOM 17 C LIG 1 -3.431 0.381 -1.989 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -2.624 0.797 -0.756 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 C LIG 1 -2.214 2.268 -0.905 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.345 3.333 -0.824 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -2.341 4.237 -0.080 0.00 0.00 +0.001 C ATOM 22 C LIG 1 -1.622 2.948 0.363 0.00 0.00 +0.005 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 7 23 ATOM 23 C LIG 1 -4.160 -3.322 1.564 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -5.205 -2.708 1.431 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.080 -4.525 2.201 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -3.148 -4.849 2.199 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 7 23 BRANCH 8 27 ATOM 27 C LIG 1 1.502 -1.208 -1.113 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.917 0.117 -0.512 0.00 0.00 -0.028 A ATOM 29 C LIG 1 2.402 0.246 0.797 0.00 0.00 +0.006 A ATOM 30 C LIG 1 2.793 1.493 1.294 0.00 0.00 +0.013 A ATOM 31 C LIG 1 2.718 2.640 0.492 0.00 0.00 +0.055 A ATOM 32 C LIG 1 2.263 2.510 -0.826 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.870 1.264 -1.321 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 3.158 3.984 1.021 0.00 0.00 +0.417 C ATOM 35 F LIG 1 4.456 4.259 0.717 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.059 4.086 2.375 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.427 5.017 0.516 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9