REMARK Name = BDB037401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.972 -0.096 2.100 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.041 0.724 1.560 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.522 0.630 1.610 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.141 1.512 0.504 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.414 2.871 0.329 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.003 2.883 0.396 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -2.052 3.881 0.011 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.621 1.738 0.903 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.961 1.361 0.881 0.00 0.00 -0.218 N ATOM 10 N LIG 1 2.192 0.380 1.802 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.962 0.998 3.021 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.861 0.137 3.681 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.320 0.425 4.967 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.893 1.582 5.602 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.333 1.861 6.836 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.018 2.457 4.973 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.558 2.171 3.685 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 2.994 1.682 -0.046 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.697 2.179 -1.322 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.725 2.446 -2.229 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.050 2.197 -1.877 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.351 1.675 -0.621 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.328 1.409 0.291 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.140 0.840 -0.807 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.294 0.894 -1.360 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.990 -0.221 -1.036 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.854 -0.579 -0.246 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.758 -0.968 -2.294 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -2.859 -2.364 -2.274 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -2.633 -3.107 -3.443 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -2.310 -2.425 -4.629 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -2.227 -1.031 -4.651 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.449 -0.300 -3.484 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -2.676 -4.614 -3.415 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -3.515 -5.117 -2.470 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.082 -5.155 -4.598 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.452 -5.156 -3.160 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 0.655 4.190 0.281 0.00 0.00 +0.112 C ATOM 39 C LIG 1 0.532 5.013 1.559 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 0.826 -1.373 2.867 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 0.614 -2.999 1.063 0.00 0.00 +0.242 C ATOM 42 N LIG 1 1.384 -2.430 2.048 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.369 -2.321 1.845 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -0.605 -2.904 0.993 0.00 0.00 -0.270 OA BRANCH 41 46 ATOM 45 C LIG 1 2.410 -4.500 0.306 0.00 0.00 +0.020 C ATOM 46 C LIG 1 1.400 -3.672 -0.008 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 0.923 -3.416 -1.406 0.00 0.00 +0.199 C BRANCH 47 48 ATOM 48 O LIG 1 1.081 -2.043 -1.776 0.00 0.00 -0.378 OA ATOM 49 C LIG 1 2.426 -1.700 -2.086 0.00 0.00 +0.194 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11