REMARK Name = BDB063084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.788 -0.663 -0.033 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -0.433 -1.350 0.635 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -1.577 -1.589 -0.394 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -1.142 -2.150 -1.761 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.255 -1.756 -2.279 0.00 0.00 +0.130 C ATOM 6 N LIG 1 0.749 -2.934 -3.069 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 -0.008 -3.901 -2.647 0.00 0.00 +0.174 C ATOM 8 N LIG 1 -1.071 -3.603 -1.873 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -1.173 -4.121 -0.999 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.301 -1.513 -1.194 0.00 0.00 +0.034 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.680 -2.426 0.197 0.00 0.00 +0.066 A ATOM 12 N LIG 1 -2.407 -3.674 0.724 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -3.551 -4.121 1.175 0.00 0.00 +0.191 A ATOM 14 N LIG 1 -4.556 -3.217 0.969 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -5.513 -3.325 1.269 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 -4.019 -2.133 0.334 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 -3.787 -5.294 1.777 0.00 0.00 -0.329 N ATOM 18 H LIG 1 -4.697 -5.732 1.694 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -3.028 -5.966 1.706 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 3 11 BRANCH 7 20 ATOM 20 N LIG 1 0.124 -5.198 -2.963 0.00 0.00 -0.331 N ATOM 21 H LIG 1 0.753 -5.321 -3.748 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -0.770 -5.647 -3.118 0.00 0.00 +0.145 HD ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 C LIG 1 1.957 -0.420 0.948 0.00 0.00 +0.108 C BRANCH 23 25 ATOM 24 C LIG 1 2.488 1.969 0.642 0.00 0.00 +0.261 C ATOM 25 N LIG 1 2.824 0.644 0.479 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.774 0.412 0.219 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 1.439 2.315 1.185 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 3.925 1.923 -2.116 0.00 0.00 +0.150 C ATOM 29 N LIG 1 4.166 2.860 -1.038 0.00 0.00 -0.334 N ATOM 30 C LIG 1 3.479 2.905 0.165 0.00 0.00 +0.105 A ATOM 31 C LIG 1 3.890 4.065 0.809 0.00 0.00 +0.033 A ATOM 32 C LIG 1 4.905 4.670 0.035 0.00 0.00 +0.035 A ATOM 33 C LIG 1 5.064 3.895 -1.087 0.00 0.00 +0.086 A ATOM 34 BR LIG 1 6.333 4.266 -2.461 0.00 0.00 -0.031 Br ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 2 35 ATOM 35 C LIG 1 -0.960 -0.555 1.864 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 N LIG 1 -1.047 0.878 1.629 0.00 0.00 -0.310 N ATOM 37 H LIG 1 -0.184 1.411 1.680 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -2.230 1.530 1.360 0.00 0.00 +0.260 C ATOM 39 O LIG 1 -3.302 0.935 1.303 0.00 0.00 -0.269 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.125 2.960 1.134 0.00 0.00 +0.103 A ATOM 41 N LIG 1 -0.966 3.712 1.072 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -0.024 3.344 1.171 0.00 0.00 +0.165 HD ATOM 43 C LIG 1 -1.262 5.030 0.833 0.00 0.00 +0.098 A ATOM 44 C LIG 1 -2.623 5.129 0.740 0.00 0.00 +0.036 A ATOM 45 BR LIG 1 -3.625 6.677 0.420 0.00 0.00 -0.049 Br ATOM 46 C LIG 1 -3.174 3.849 0.922 0.00 0.00 +0.047 A ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9