REMARK Name = BDB010028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.393 -2.489 -0.096 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.686 -1.395 -0.572 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.650 -1.578 -0.265 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.676 -2.814 0.359 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.789 -3.413 0.804 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.881 -2.686 0.563 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.964 -1.467 -0.038 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.834 -0.863 -0.459 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.568 -3.356 0.459 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.113 -5.440 -1.619 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.653 -4.151 -1.005 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.284 -3.899 -0.836 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.834 -2.713 -0.239 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.778 -1.794 0.235 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.144 -2.042 0.083 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.579 -3.214 -0.534 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 4.207 -3.243 1.013 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.395 -4.307 1.575 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 5.215 -2.375 0.709 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.833 -1.587 0.259 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.872 0.386 -1.053 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.037 0.926 -0.858 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.061 1.246 -1.042 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.182 0.687 -1.913 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.554 1.583 0.365 0.00 0.00 +0.009 C ATOM 26 C LIG 1 2.553 2.340 1.284 0.00 0.00 +0.005 C ATOM 27 C LIG 1 3.764 3.112 1.844 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.471 2.831 0.503 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.238 -0.324 -1.392 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.391 1.003 -0.676 0.00 0.00 -0.027 A ATOM 31 C LIG 1 -1.588 2.152 -1.455 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -1.709 3.409 -0.858 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -1.648 3.549 0.529 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -1.465 2.413 1.315 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -1.345 1.151 0.719 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 -1.764 4.834 0.976 0.00 0.00 -0.434 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.880 5.020 2.377 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -2.094 6.343 2.592 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.697 4.717 2.966 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10