REMARK Name = BDB013000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.160 -2.410 1.003 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.448 -1.414 0.062 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -1.088 -0.233 0.466 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -1.459 -0.087 1.812 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.193 -1.096 2.741 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.548 -2.264 2.337 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.748 -3.611 -0.027 0.00 0.00 -0.252 N ATOM 8 H LIG 1 2.053 -4.485 -0.438 0.00 0.00 +0.158 HD ATOM 9 C LIG 1 0.524 -3.650 0.592 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.050 -4.719 0.788 0.00 0.00 -0.270 OA BRANCH 7 17 ATOM 11 C LIG 1 6.232 0.117 -0.671 0.00 0.00 +0.164 A ATOM 12 C LIG 1 5.502 0.945 0.215 0.00 0.00 +0.164 A ATOM 13 C LIG 1 4.262 0.532 0.731 0.00 0.00 +0.077 A ATOM 14 C LIG 1 3.797 -0.722 0.324 0.00 0.00 +0.071 A ATOM 15 C LIG 1 4.492 -1.553 -0.539 0.00 0.00 +0.094 A ATOM 16 N LIG 1 3.801 -2.720 -0.753 0.00 0.00 -0.214 NA ATOM 17 C LIG 1 2.687 -2.613 -0.064 0.00 0.00 +0.201 A ATOM 18 N LIG 1 2.659 -1.428 0.625 0.00 0.00 -0.326 N ATOM 19 H LIG 1 1.945 -1.122 1.267 0.00 0.00 +0.169 HD ATOM 20 C LIG 1 5.729 -1.137 -1.050 0.00 0.00 +0.079 A BRANCH 11 22 ATOM 21 C LIG 1 8.192 -0.168 -2.011 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.432 0.626 -1.111 0.00 0.00 -0.491 OA ENDBRANCH 11 22 BRANCH 12 23 ATOM 23 O LIG 1 6.090 2.151 0.519 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 5.404 3.016 1.413 0.00 0.00 +0.277 C ENDBRANCH 12 23 ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 C LIG 1 -1.432 0.839 -0.545 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 N LIG 1 -2.747 0.628 -1.135 0.00 0.00 -0.225 N ATOM 27 C LIG 1 -2.856 -0.098 -2.311 0.00 0.00 +0.268 A ATOM 28 O LIG 1 -1.913 -0.557 -2.949 0.00 0.00 -0.266 OA ATOM 29 C LIG 1 -4.229 -0.323 -2.804 0.00 0.00 +0.074 A ATOM 30 C LIG 1 -5.285 0.154 -2.143 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -5.013 0.919 -0.906 0.00 0.00 +0.093 A ATOM 32 N LIG 1 -3.824 1.128 -0.431 0.00 0.00 -0.168 NA BRANCH 31 33 ATOM 33 C LIG 1 -6.184 1.450 -0.164 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.109 1.564 1.220 0.00 0.00 +0.120 A ATOM 35 N LIG 1 -7.114 2.036 2.000 0.00 0.00 -0.263 NA ATOM 36 C LIG 1 -8.240 2.425 1.366 0.00 0.00 +0.111 A ATOM 37 C LIG 1 -8.408 2.367 -0.009 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -7.361 1.874 -0.787 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 7