REMARK Name = BDB030582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.968 0.598 0.458 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -0.822 -0.188 0.347 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.794 -1.481 0.713 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.342 0.375 -0.182 0.00 0.00 +0.160 A ATOM 5 N LIG 1 0.398 1.665 -0.544 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.743 2.354 -0.418 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.907 1.886 0.054 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.511 -0.411 -0.240 0.00 0.00 -0.324 N ATOM 9 H LIG 1 1.238 -1.359 -0.504 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.638 0.074 -1.049 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 3.599 1.037 -0.283 0.00 0.00 +0.109 C ATOM 12 C LIG 1 3.906 0.557 1.152 0.00 0.00 +0.162 C ATOM 13 C LIG 1 4.824 -0.679 1.133 0.00 0.00 +0.119 C ATOM 14 N LIG 1 6.030 -0.570 0.278 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 6.157 0.737 -0.372 0.00 0.00 +0.088 C ATOM 16 C LIG 1 4.900 1.212 -1.105 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 4.521 1.625 1.899 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 4.086 2.438 1.567 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 3.006 2.352 -0.171 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 2.034 2.212 -0.151 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 6.163 -1.691 -0.678 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 6.445 -3.007 0.054 0.00 0.00 +0.225 C ATOM 23 O LIG 1 5.999 -4.090 -0.309 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 7.288 -2.899 1.125 0.00 0.00 -0.328 N ATOM 25 H LIG 1 7.390 -1.977 1.539 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.405 -3.711 1.714 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 -3.185 0.140 0.946 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 -2.895 -1.328 2.905 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -3.386 -1.211 1.469 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 -4.307 1.077 1.067 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 -5.364 0.811 0.012 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -5.071 0.973 -1.349 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.045 0.735 -2.321 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.338 0.336 -1.952 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.635 0.182 -0.591 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.658 0.418 0.381 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -8.380 0.083 -3.013 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -8.616 1.179 -3.787 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.592 -0.286 -2.512 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -8.017 -0.909 -3.874 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 12