REMARK Name = BDB042163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.631 -2.139 -0.615 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.872 0.409 1.112 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.161 -0.073 2.205 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.473 -0.039 3.379 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.917 -0.647 1.683 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.862 -1.220 2.366 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.790 -1.698 1.608 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.788 -1.594 0.195 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.889 -1.013 -0.449 0.00 0.00 +0.133 A ATOM 10 F LIG 1 2.925 -0.911 -1.784 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.946 -0.539 0.298 0.00 0.00 +0.017 A ATOM 12 C LIG 1 5.208 0.103 -0.150 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 9.666 1.376 -2.122 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.009 1.309 -1.087 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.218 0.302 -0.185 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.853 -0.405 -0.532 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.224 -0.191 0.621 0.00 0.00 +0.240 C ATOM 18 O LIG 1 8.118 -1.402 0.801 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.261 0.849 1.221 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.493 2.256 0.666 0.00 0.00 +0.041 C ATOM 21 C LIG 1 7.856 2.243 -0.809 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.668 -1.648 -0.144 0.00 0.00 -0.292 NA ATOM 23 C LIG 1 -1.815 -2.308 -0.827 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -3.105 -1.972 -0.033 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -3.323 -0.517 -0.302 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 -2.219 -0.200 -1.255 0.00 0.00 +0.073 C ATOM 27 C LIG 1 -2.045 -1.470 -2.070 0.00 0.00 +0.040 C ATOM 28 C LIG 1 -0.890 -0.204 -0.452 0.00 0.00 +0.104 C BRANCH 25 29 ATOM 29 C LIG 1 -4.680 -0.223 -0.826 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -4.863 1.255 -1.190 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -4.458 2.283 -0.320 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.642 3.623 -0.664 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.236 3.956 -1.879 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.649 2.951 -2.750 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.466 1.609 -2.409 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.798 -0.663 0.129 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.973 -1.238 -0.387 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -8.009 -1.631 0.462 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.890 -1.450 1.839 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.738 -0.874 2.367 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.701 -0.479 1.519 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 25 29 ENDBRANCH 1 22 TORSDOF 6