REMARK Name = BDB034012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.326 0.444 -1.879 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.979 2.607 -3.041 0.00 0.00 +0.213 C ATOM 3 N LIG 1 1.255 1.509 -2.275 0.00 0.00 -0.304 N ATOM 4 H LIG 1 2.018 1.704 -1.633 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.781 3.538 -3.056 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.447 3.853 -4.705 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.293 2.596 -3.865 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.407 0.839 -0.577 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.526 0.078 -0.304 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.558 -0.863 -0.674 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.040 1.771 0.136 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.257 0.228 0.958 0.00 0.00 +0.090 C BRANCH 12 13 ATOM 13 C LIG 1 -3.772 -0.064 0.772 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -4.115 -1.459 0.232 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -5.626 -1.719 0.230 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -6.470 -0.456 0.067 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.746 0.597 -0.757 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -4.429 1.028 -0.107 0.00 0.00 +0.005 C ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -1.592 -0.632 2.066 0.00 0.00 +0.100 C BRANCH 19 20 ATOM 20 N LIG 1 -1.161 -1.959 1.595 0.00 0.00 -0.328 NA ATOM 21 H LIG 1 -0.918 -2.523 2.410 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 -0.254 -1.830 1.122 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 23 ATOM 23 C LIG 1 1.030 -0.914 -1.761 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 1.972 -0.998 -0.599 0.00 0.00 +0.081 A ATOM 25 S LIG 1 3.615 -0.540 -0.770 0.00 0.00 -0.072 S ATOM 26 C LIG 1 3.886 -0.898 0.885 0.00 0.00 +0.042 A ATOM 27 C LIG 1 2.711 -1.361 1.459 0.00 0.00 +0.053 A ATOM 28 C LIG 1 2.514 -1.775 2.874 0.00 0.00 +0.067 C ATOM 29 N LIG 1 1.623 -1.428 0.595 0.00 0.00 -0.249 NA BRANCH 26 30 ATOM 30 C LIG 1 5.215 -0.716 1.467 0.00 0.00 -0.008 A ATOM 31 C LIG 1 5.899 -1.810 2.015 0.00 0.00 +0.029 A ATOM 32 C LIG 1 7.162 -1.633 2.580 0.00 0.00 +0.042 A ATOM 33 CL LIG 1 7.992 -2.984 3.250 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 7.757 -0.373 2.609 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.083 0.721 2.067 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.818 0.550 1.500 0.00 0.00 +0.009 A ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10