REMARK Name = BDB038421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.632 -2.086 0.674 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.316 -1.813 0.625 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.886 -0.773 -0.127 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.771 0.024 -0.840 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.142 -0.252 -0.797 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.561 -1.352 -0.044 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.499 -0.538 -0.131 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.193 0.472 -0.781 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.202 1.388 -1.478 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.616 0.267 -0.477 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.703 1.010 -0.899 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.979 0.606 -0.481 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.104 -0.518 0.374 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.987 -1.264 0.796 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.738 -0.848 0.346 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.384 -1.431 0.604 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.138 -2.478 1.675 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.381 -2.615 2.206 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.880 -3.633 1.004 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.281 -2.462 2.732 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.191 1.403 -0.903 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.318 0.539 -1.040 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 7.451 1.229 -1.582 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 8.674 0.324 -1.412 0.00 0.00 +0.089 C ATOM 25 C LIG 1 10.021 0.955 -1.857 0.00 0.00 +0.037 C ATOM 26 C LIG 1 10.661 0.353 -0.592 0.00 0.00 +0.006 C ATOM 27 C LIG 1 9.255 0.296 0.031 0.00 0.00 +0.037 C BRANCH 24 28 ATOM 28 O LIG 1 8.394 -0.982 -1.978 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 7.486 -1.175 -1.670 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 30 ATOM 30 C LIG 1 -5.117 0.600 -1.508 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -6.186 1.252 -0.848 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -7.115 2.010 -1.581 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -6.972 2.168 -2.960 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -5.904 1.556 -3.616 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.994 0.775 -2.898 0.00 0.00 +0.010 A BRANCH 31 36 ATOM 36 C LIG 1 -6.362 1.173 0.601 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -5.632 1.869 1.533 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -4.607 2.847 1.286 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -6.090 1.474 2.752 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -7.054 0.599 2.595 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -7.241 0.425 1.242 0.00 0.00 -0.129 NA ENDBRANCH 31 36 BRANCH 33 42 ATOM 42 C LIG 1 -7.910 2.964 -3.695 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -8.662 3.619 -4.289 0.00 0.00 -0.191 NA ENDBRANCH 33 42 ENDBRANCH 5 30 BRANCH 1 44 ATOM 44 N LIG 1 -3.990 -3.165 1.480 0.00 0.00 -0.329 N ATOM 45 H LIG 1 -3.126 -3.458 1.931 0.00 0.00 +0.147 HD BRANCH 44 47 ATOM 46 C LIG 1 -5.120 -4.013 3.461 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -5.069 -2.897 2.429 0.00 0.00 +0.099 C ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 12