REMARK Name = BDB047199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.099 -0.930 0.108 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.526 -0.684 0.288 0.00 0.00 +0.204 C ATOM 3 C LIG 1 0.062 -2.112 0.566 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.183 -3.133 -0.551 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.490 -2.915 -1.301 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.472 -2.276 -0.436 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.612 -3.021 -0.118 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.915 -4.084 -0.653 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.290 -0.162 -0.943 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.596 0.318 -0.790 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.288 0.772 -2.002 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.378 1.792 -1.700 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.437 1.224 -0.746 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.842 0.192 0.224 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.357 0.428 0.461 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.185 -0.237 -2.080 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.447 0.602 -1.558 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.691 0.491 -0.972 0.00 0.00 +0.216 A ATOM 19 N LIG 1 6.879 0.895 0.301 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 8.119 0.751 0.815 0.00 0.00 +0.116 A ATOM 21 C LIG 1 9.182 0.216 0.112 0.00 0.00 +0.039 A ATOM 22 C LIG 1 8.956 -0.196 -1.200 0.00 0.00 +0.058 A ATOM 23 C LIG 1 7.687 -0.059 -1.757 0.00 0.00 +0.086 A BRANCH 22 24 ATOM 24 C LIG 1 10.023 -0.758 -1.972 0.00 0.00 +0.099 C ATOM 25 N LIG 1 10.891 -1.212 -2.593 0.00 0.00 -0.191 NA ENDBRANCH 22 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -4.525 -2.575 0.946 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -5.873 -2.296 0.697 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -6.687 -1.950 1.788 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -6.133 -1.911 3.057 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -4.843 -2.210 3.318 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -4.075 -2.561 2.260 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -6.460 -2.401 -0.682 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -7.611 -1.672 -0.800 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -6.805 -3.670 -1.022 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -5.647 -1.930 -1.664 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -3.050 0.206 -0.368 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -3.276 0.044 -2.918 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -2.889 0.893 -1.722 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -0.298 0.008 1.535 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -0.701 1.292 1.741 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -1.080 1.576 3.055 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -1.495 2.859 3.419 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -1.527 3.888 2.470 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -1.114 3.605 1.160 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -0.700 2.317 0.800 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -1.951 5.284 2.859 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -0.901 6.045 3.273 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.855 5.303 3.878 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.531 5.970 1.835 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11