REMARK Name = BDB010803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.109 -0.255 0.746 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.033 -1.119 0.547 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.009 -2.344 1.193 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.095 -3.066 0.863 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 0.796 -2.304 0.045 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -1.958 -2.778 2.037 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.933 -1.875 2.200 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.155 -1.091 -0.155 0.00 0.00 -0.323 N ATOM 9 N LIG 1 -3.052 -0.668 1.616 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.012 -2.278 3.129 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.936 -3.470 3.745 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.204 -4.156 3.650 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.024 -3.582 4.515 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.307 -4.532 5.227 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.777 -2.442 4.370 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.072 -1.606 3.444 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 2.106 -2.706 -0.584 0.00 0.00 +0.055 C ATOM 18 C LIG 1 1.859 -3.418 -1.923 0.00 0.00 +0.011 C ATOM 19 C LIG 1 3.167 -3.870 -2.568 0.00 0.00 +0.001 C ATOM 20 C LIG 1 3.991 -4.740 -1.625 0.00 0.00 +0.000 C ATOM 21 C LIG 1 4.235 -4.047 -0.288 0.00 0.00 +0.001 C ATOM 22 C LIG 1 2.925 -3.603 0.360 0.00 0.00 +0.011 C ENDBRANCH 5 17 BRANCH 1 23 ATOM 23 N LIG 1 -2.230 0.976 0.115 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.921 0.960 -0.847 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 -4.562 1.224 -0.608 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -3.462 1.750 0.314 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -3.130 3.237 0.071 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -2.804 3.744 -1.359 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.210 4.365 -1.423 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.275 4.282 0.112 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 8 31 ATOM 31 C LIG 1 0.641 0.009 -0.970 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.151 1.226 -0.170 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.312 2.425 -1.128 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.336 3.428 -0.613 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.739 2.801 -0.536 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.611 3.584 0.447 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.697 1.303 -0.181 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.448 0.938 0.615 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 7