REMARK Name = BDB008819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.097 2.419 0.779 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.252 1.467 0.227 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.718 1.171 1.163 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.346 1.913 2.273 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.982 1.881 3.452 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.011 1.027 3.459 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.449 0.268 2.426 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.829 0.336 1.234 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.749 2.682 2.022 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -6.024 2.785 0.235 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -4.631 3.174 -0.159 0.00 0.00 +0.039 A ATOM 12 N LIG 1 -4.494 4.053 -1.180 0.00 0.00 -0.260 NA ATOM 13 C LIG 1 -3.243 4.429 -1.518 0.00 0.00 +0.111 A ATOM 14 C LIG 1 -2.102 3.938 -0.910 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -2.256 3.004 0.112 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -3.541 2.634 0.511 0.00 0.00 +0.034 A ENDBRANCH 1 15 BRANCH 6 17 ATOM 17 C LIG 1 2.764 0.915 4.759 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.528 1.506 5.800 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.806 0.051 4.704 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.182 0.087 5.607 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.290 -0.410 0.154 0.00 0.00 -0.324 N ATOM 22 H LIG 1 2.364 0.158 -0.682 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.477 -1.255 0.356 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.747 -0.414 0.226 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.412 -2.409 -0.665 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.596 -3.407 -0.754 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.030 -2.723 -2.063 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.616 -2.130 -2.178 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.431 0.852 -1.082 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.467 -0.245 -1.063 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.213 -1.464 -0.419 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.179 -2.474 -0.398 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -3.416 -2.292 -1.030 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -3.671 -1.073 -1.675 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.705 -0.064 -1.697 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -4.471 -3.370 -0.988 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -5.348 -3.196 0.039 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -5.226 -3.419 -2.121 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.955 -4.621 -0.832 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9