REMARK Name = BDB023712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 -0.864 -1.808 0.00 0.00 +0.109 C ATOM 2 N LIG 1 -0.372 -0.394 -0.615 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.257 -0.506 0.186 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 -0.916 0.945 -0.861 0.00 0.00 +0.134 C ATOM 5 C LIG 1 0.070 1.998 -0.342 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -0.848 0.965 -2.419 0.00 0.00 +0.265 C ATOM 7 O LIG 1 -1.311 1.833 -3.144 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 -0.134 -0.145 -2.867 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 2.886 -1.107 -0.503 0.00 0.00 +0.227 C ATOM 10 N LIG 1 2.414 -1.593 -1.708 0.00 0.00 -0.289 N ATOM 11 C LIG 1 1.044 -2.088 -1.835 0.00 0.00 +0.139 C ATOM 12 C LIG 1 1.014 -2.865 -3.148 0.00 0.00 +0.062 C ATOM 13 C LIG 1 2.123 -2.233 -3.987 0.00 0.00 +0.134 C ATOM 14 C LIG 1 3.151 -1.752 -2.959 0.00 0.00 +0.139 C ATOM 15 O LIG 1 2.123 -1.018 0.466 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 1.634 -1.153 -4.774 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 1.009 -0.619 -4.238 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 4.371 -0.718 -0.416 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 4.545 3.005 3.111 0.00 0.00 +0.069 C ATOM 20 C LIG 1 4.676 2.121 1.932 0.00 0.00 +0.081 A ATOM 21 N LIG 1 5.392 2.512 0.872 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 5.314 1.478 -0.038 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 4.548 0.472 0.472 0.00 0.00 +0.150 A ATOM 24 C LIG 1 4.122 0.839 1.728 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 5.241 -1.940 -0.031 0.00 0.00 +0.002 C ATOM 26 C LIG 1 6.729 -1.666 -0.275 0.00 0.00 +0.008 C ATOM 27 C LIG 1 5.034 -2.440 1.403 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.337 1.008 -0.312 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -2.684 1.817 0.783 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.994 1.843 1.278 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -4.990 1.053 0.695 0.00 0.00 -0.001 A ATOM 32 C LIG 1 -4.662 0.242 -0.394 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -3.352 0.214 -0.884 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -6.369 1.090 1.207 0.00 0.00 +0.052 A ATOM 35 N LIG 1 -6.812 0.169 2.157 0.00 0.00 -0.311 N ATOM 36 C LIG 1 -5.907 -0.847 2.679 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -8.121 0.189 2.645 0.00 0.00 +0.251 A ATOM 38 O LIG 1 -8.577 -0.591 3.478 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 -9.014 1.246 2.099 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -8.557 2.115 1.193 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -7.197 2.035 0.730 0.00 0.00 +0.026 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7