REMARK Name = BDB008697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.037 -0.957 0.826 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.880 -0.364 0.336 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.172 -0.801 1.111 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.419 -1.567 2.095 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.250 -2.159 3.098 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.574 -1.907 3.031 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.243 -1.189 2.103 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.549 -0.641 1.094 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.761 -1.677 1.902 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.299 -2.091 -0.691 0.00 0.00 -0.047 A ATOM 11 C LIG 1 4.015 -2.094 -0.121 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.371 -0.896 0.225 0.00 0.00 +0.053 A ATOM 13 C LIG 1 4.054 0.304 0.024 0.00 0.00 +0.134 A ATOM 14 F LIG 1 3.496 1.471 0.373 0.00 0.00 -0.205 F ATOM 15 C LIG 1 5.329 0.327 -0.536 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.951 -0.869 -0.895 0.00 0.00 +0.006 A BRANCH 10 18 ATOM 17 C LIG 1 6.738 -3.966 0.148 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.981 -3.390 -1.038 0.00 0.00 +0.032 C ENDBRANCH 10 18 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.380 -2.535 4.136 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.589 -2.456 4.274 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.577 -3.230 4.991 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -0.636 -3.167 4.699 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.213 0.098 0.109 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.675 0.834 0.649 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.299 -0.661 -0.553 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -2.698 -1.735 -1.469 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.131 0.313 -1.413 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.987 1.371 -0.656 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.186 0.414 -0.779 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.475 -0.224 -1.985 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.757 0.469 -0.856 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.307 1.889 -0.582 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.507 2.535 -1.527 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.934 3.851 -1.328 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.549 4.559 -0.182 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.285 3.928 0.750 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.709 2.610 0.552 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.991 5.987 0.019 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.170 6.876 -0.604 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.023 6.361 1.329 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.242 6.230 -0.466 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10