REMARK Name = BDB045490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.031 -1.101 0.129 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.067 0.266 -0.168 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.569 1.063 0.832 0.00 0.00 -0.267 N ATOM 4 H LIG 1 -2.219 0.634 1.472 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.687 0.703 -1.253 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.533 2.473 0.895 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -2.351 3.094 1.850 0.00 0.00 +0.147 A ATOM 8 F LIG 1 -3.135 2.339 2.637 0.00 0.00 -0.203 F ATOM 9 C LIG 1 -2.375 4.475 2.005 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -1.558 5.248 1.194 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -1.565 6.581 1.332 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -0.725 4.662 0.246 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -0.708 3.270 0.098 0.00 0.00 +0.029 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -1.370 -1.708 1.425 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -2.715 -2.443 1.413 0.00 0.00 +0.019 C BRANCH 15 16 ATOM 16 C LIG 1 -3.913 -1.512 1.212 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 -5.263 -2.236 1.270 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -5.476 -3.332 0.219 0.00 0.00 -0.000 C BRANCH 18 20 ATOM 19 C LIG 1 -6.239 -1.795 -1.669 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -5.288 -2.900 -1.237 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 -0.475 -1.993 -0.901 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 0.980 -2.425 -0.648 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 1.975 -1.294 -0.544 0.00 0.00 -0.046 A ATOM 24 C LIG 1 2.338 -0.558 -1.680 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.251 0.495 -1.584 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.823 0.802 -0.353 0.00 0.00 +0.122 A ATOM 27 C LIG 1 3.448 0.102 0.791 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.535 -0.950 0.695 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 4.697 1.841 -0.211 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 6.029 1.587 -0.684 0.00 0.00 +0.200 C ATOM 31 C LIG 1 6.190 2.245 -2.064 0.00 0.00 +0.067 C ATOM 32 C LIG 1 6.951 2.339 0.294 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 6.532 0.122 -0.759 0.00 0.00 +0.348 C ATOM 34 O LIG 1 6.839 -0.497 -1.768 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 6.622 -0.487 0.445 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 6.880 -1.404 0.219 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14