REMARK Name = BDB010704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.353 -0.833 0.272 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -0.495 -1.582 -0.525 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.355 -2.443 -1.197 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.037 -3.381 -2.070 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -1.365 -3.423 -2.215 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -2.274 -2.627 -1.610 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 1.654 -2.229 -0.867 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 -1.869 -1.665 -0.757 0.00 0.00 +0.149 A ATOM 9 C LIG 1 1.659 -1.270 0.047 0.00 0.00 +0.162 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 2.899 -0.785 0.686 0.00 0.00 +0.106 A ATOM 11 N LIG 1 2.777 0.072 1.724 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.918 0.506 2.304 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.188 0.125 1.903 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.315 -0.764 0.835 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.141 -1.222 0.224 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.666 -1.236 0.334 0.00 0.00 +0.013 C ATOM 17 C LIG 1 7.508 -0.072 -0.192 0.00 0.00 +0.012 C ATOM 18 C LIG 1 7.424 -2.014 1.412 0.00 0.00 +0.012 C ENDBRANCH 14 16 ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -1.889 -4.464 -3.169 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.236 -5.277 -3.803 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.237 -4.445 -3.299 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.417 -5.168 -3.934 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 5 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.810 -0.836 -0.163 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.474 0.102 -0.008 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.192 -0.883 -0.650 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.316 -0.059 -1.936 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -5.110 -0.276 0.428 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.638 -0.514 0.269 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.497 -1.724 1.210 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.218 -1.069 1.762 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 1 31 ATOM 31 C LIG 1 -0.049 0.182 1.234 0.00 0.00 +0.128 C BRANCH 31 36 ATOM 32 C LIG 1 -0.080 5.921 -0.037 0.00 0.00 +0.039 C ATOM 33 C LIG 1 -0.112 4.464 0.322 0.00 0.00 -0.077 C ATOM 34 C LIG 1 -0.361 3.507 -0.818 0.00 0.00 +0.030 C ATOM 35 C LIG 1 -0.715 2.090 -0.353 0.00 0.00 +0.010 C ATOM 36 C LIG 1 0.219 1.629 0.775 0.00 0.00 +0.013 C ATOM 37 C LIG 1 0.091 2.585 1.975 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.073 4.034 1.583 0.00 0.00 -0.028 C ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 9