REMARK Name = BDB041550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.274 -0.185 1.833 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.901 -1.428 2.398 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.581 -1.915 2.313 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.649 -1.120 1.652 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.806 -1.361 1.405 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.217 -0.183 0.668 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.165 0.715 0.478 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.117 1.807 -0.057 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.018 0.103 1.102 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.308 0.593 1.176 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.534 0.021 0.206 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -2.786 1.124 -0.518 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.026 1.381 -0.967 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -5.079 0.514 -0.715 0.00 0.00 +0.089 A ATOM 15 C LIG 1 -4.838 -0.629 0.035 0.00 0.00 +0.128 A ATOM 16 C LIG 1 -3.546 -0.886 0.490 0.00 0.00 +0.089 A BRANCH 13 17 ATOM 17 N LIG 1 -4.251 2.512 -1.758 0.00 0.00 -0.328 N ATOM 18 H LIG 1 -5.079 3.018 -1.452 0.00 0.00 +0.147 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.085 3.374 -2.004 0.00 0.00 +0.117 C BRANCH 19 20 ATOM 20 C LIG 1 -2.619 4.179 -0.789 0.00 0.00 +0.137 C BRANCH 20 21 ATOM 21 C LIG 1 -3.621 5.180 -0.404 0.00 0.00 +0.064 C ATOM 22 N LIG 1 -4.422 5.966 -0.107 0.00 0.00 -0.197 NA ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 17 BRANCH 15 23 ATOM 23 O LIG 1 -5.760 -1.589 0.359 0.00 0.00 -0.484 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.145 -1.222 0.320 0.00 0.00 +0.305 C BRANCH 24 25 ATOM 25 C LIG 1 -7.705 -1.510 -1.027 0.00 0.00 +0.171 A ATOM 26 N LIG 1 -7.560 -2.683 -1.722 0.00 0.00 -0.318 N ATOM 27 C LIG 1 -6.849 -3.865 -1.317 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -8.228 -2.516 -2.895 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -8.767 -1.320 -2.924 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -8.441 -0.687 -1.750 0.00 0.00 -0.131 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 15 23 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 1.185 -3.239 2.907 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.191 -3.111 3.828 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.201 -3.889 3.534 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.707 -4.100 1.967 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 4.701 0.317 1.950 0.00 0.00 +0.119 C BRANCH 35 39 ATOM 36 C LIG 1 8.464 2.567 -0.326 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.366 1.513 -0.443 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.468 1.501 0.803 0.00 0.00 +0.088 C ATOM 39 N LIG 1 5.317 0.598 0.647 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.611 -0.611 -0.135 0.00 0.00 +0.085 C ATOM 41 C LIG 1 7.087 -1.000 -0.133 0.00 0.00 +0.016 C ATOM 42 C LIG 1 7.968 0.120 -0.684 0.00 0.00 +0.006 C ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 11