REMARK Name = BDB037458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.130 2.791 0.081 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.882 1.827 -0.093 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.847 0.787 -1.006 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.022 0.024 -0.764 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.631 0.451 0.355 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.234 0.663 -2.017 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.493 1.461 -1.626 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.101 1.686 0.573 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.277 2.700 -0.726 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.198 3.527 -0.654 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.563 -1.086 -1.567 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.085 -2.180 -0.893 0.00 0.00 -0.275 N ATOM 13 C LIG 1 -3.525 -3.358 -1.640 0.00 0.00 +0.185 C ATOM 14 C LIG 1 -3.830 -4.401 -0.561 0.00 0.00 +0.114 C ATOM 15 C LIG 1 -2.839 -4.042 0.520 0.00 0.00 +0.267 C ATOM 16 F LIG 1 -1.622 -4.551 0.212 0.00 0.00 -0.204 F ATOM 17 F LIG 1 -3.204 -4.538 1.715 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -2.800 -2.523 0.500 0.00 0.00 +0.184 C ATOM 19 O LIG 1 -2.551 -1.043 -2.797 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.724 -3.124 -2.470 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -5.691 -2.982 -3.097 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.493 -0.799 -2.374 0.00 0.00 -0.037 A ATOM 23 C LIG 1 0.629 -1.822 -1.415 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.874 -3.142 -1.799 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.994 -3.452 -3.145 0.00 0.00 +0.123 A ATOM 26 F LIG 1 1.224 -4.719 -3.514 0.00 0.00 -0.205 F ATOM 27 C LIG 1 0.877 -2.466 -4.115 0.00 0.00 +0.038 A ATOM 28 C LIG 1 0.632 -1.146 -3.732 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.920 2.639 1.235 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.793 2.212 2.246 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.624 3.134 2.884 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.608 4.473 2.499 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.773 4.892 1.463 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.938 3.974 0.823 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 2.652 0.725 -1.090 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.550 0.963 -1.492 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 2.661 0.150 0.161 0.00 0.00 +0.245 C ATOM 38 O LIG 1 1.704 0.160 0.926 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 3.941 -0.477 0.583 0.00 0.00 +0.037 A ATOM 40 C LIG 1 4.253 -0.509 1.949 0.00 0.00 +0.025 A ATOM 41 C LIG 1 5.444 -1.105 2.396 0.00 0.00 +0.056 A ATOM 42 C LIG 1 6.318 -1.663 1.451 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.001 -1.649 0.091 0.00 0.00 +0.001 A ATOM 44 C LIG 1 4.812 -1.062 -0.344 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 5.790 -1.109 3.865 0.00 0.00 +0.417 C ATOM 46 F LIG 1 6.627 -2.124 4.215 0.00 0.00 -0.166 F ATOM 47 F LIG 1 6.412 0.039 4.251 0.00 0.00 -0.166 F ATOM 48 F LIG 1 4.699 -1.234 4.670 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 0.278 5.157 0.937 0.00 0.00 +0.025 C ATOM 50 C LIG 1 0.252 3.665 1.255 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8