REMARK Name = BDB063089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.536 -1.826 -1.128 0.00 0.00 +0.013 C ATOM 2 C LIG 1 0.226 -1.173 -0.590 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -1.036 -2.067 -0.772 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -0.773 -3.446 -0.134 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.520 -4.124 -0.657 0.00 0.00 +0.130 C ATOM 6 N LIG 1 0.096 -5.357 -1.389 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 -1.187 -5.393 -1.227 0.00 0.00 +0.174 C ATOM 8 N LIG 1 -1.783 -4.443 -0.478 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -2.658 -4.099 -0.851 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.322 -3.260 -1.626 0.00 0.00 +0.034 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.263 -1.433 -0.163 0.00 0.00 +0.066 A ATOM 12 N LIG 1 -2.203 -0.804 1.067 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -3.412 -0.362 1.300 0.00 0.00 +0.191 A ATOM 14 N LIG 1 -4.253 -0.634 0.257 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -5.219 -0.350 0.189 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 -3.534 -1.321 -0.686 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 -3.821 0.323 2.376 0.00 0.00 -0.329 N ATOM 18 H LIG 1 -3.248 0.181 3.207 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -4.809 0.318 2.620 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 3 11 BRANCH 7 20 ATOM 20 N LIG 1 -2.015 -6.310 -1.749 0.00 0.00 -0.331 N ATOM 21 H LIG 1 -2.690 -6.652 -1.075 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -1.485 -7.080 -2.147 0.00 0.00 +0.145 HD ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 C LIG 1 2.675 -1.777 -0.077 0.00 0.00 +0.108 C BRANCH 23 25 ATOM 24 C LIG 1 3.438 0.580 -0.168 0.00 0.00 +0.261 C ATOM 25 N LIG 1 2.848 -0.464 0.512 0.00 0.00 -0.310 N ATOM 26 H LIG 1 2.268 -0.228 1.306 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 4.019 0.412 -1.235 0.00 0.00 -0.269 OA BRANCH 24 35 ATOM 28 C LIG 1 3.493 3.226 -1.654 0.00 0.00 +0.150 C ATOM 29 N LIG 1 3.281 3.094 -0.227 0.00 0.00 -0.333 N ATOM 30 C LIG 1 3.033 4.128 0.645 0.00 0.00 +0.100 A ATOM 31 BR LIG 1 2.992 5.993 0.235 0.00 0.00 -0.029 Br ATOM 32 C LIG 1 2.804 3.584 1.881 0.00 0.00 +0.050 A ATOM 33 BR LIG 1 2.370 4.446 3.490 0.00 0.00 -0.048 Br ATOM 34 C LIG 1 2.947 2.188 1.780 0.00 0.00 +0.049 A ATOM 35 C LIG 1 3.239 1.879 0.454 0.00 0.00 +0.106 A ENDBRANCH 24 35 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 2 36 ATOM 36 C LIG 1 0.035 0.229 -1.218 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 N LIG 1 -0.513 1.164 -0.258 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -1.150 0.782 0.432 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -0.430 2.525 -0.442 0.00 0.00 +0.260 C ATOM 40 O LIG 1 0.166 3.012 -1.400 0.00 0.00 -0.269 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.069 3.333 0.579 0.00 0.00 +0.103 A ATOM 42 N LIG 1 -1.869 2.888 1.614 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -2.145 1.926 1.772 0.00 0.00 +0.165 HD ATOM 44 C LIG 1 -2.259 3.942 2.403 0.00 0.00 +0.098 A ATOM 45 C LIG 1 -1.724 5.077 1.854 0.00 0.00 +0.036 A ATOM 46 BR LIG 1 -1.904 6.830 2.484 0.00 0.00 -0.049 Br ATOM 47 C LIG 1 -0.992 4.715 0.712 0.00 0.00 +0.047 A ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 9