REMARK Name = BDB061587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.058 1.748 -0.797 0.00 0.00 +0.094 A ATOM 2 C LIG 1 0.607 1.666 0.472 0.00 0.00 +0.110 A ATOM 3 C LIG 1 -0.135 0.954 1.399 0.00 0.00 +0.127 A ATOM 4 N LIG 1 -1.331 0.397 1.116 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -1.770 0.502 -0.139 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -1.131 1.175 -1.102 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 2.564 2.980 -3.395 0.00 0.00 +0.166 A ATOM 8 C LIG 1 1.780 3.928 -4.069 0.00 0.00 +0.204 A ATOM 9 C LIG 1 0.439 4.128 -3.719 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -0.101 3.421 -2.643 0.00 0.00 +0.059 A ATOM 11 C LIG 1 0.666 2.480 -1.929 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.995 2.254 -2.340 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 4.735 2.052 -3.044 0.00 0.00 +0.277 C ATOM 14 O LIG 1 3.851 2.827 -3.842 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 2.297 4.611 -5.147 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 2.962 5.791 -4.700 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -0.268 5.075 -4.416 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -1.601 4.688 -4.735 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 1.832 2.308 0.821 0.00 0.00 +0.104 C ATOM 20 N LIG 1 2.830 2.827 1.109 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.406 0.725 3.089 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 1.016 -0.885 2.939 0.00 0.00 +0.215 A ATOM 23 N LIG 1 1.854 -1.474 3.841 0.00 0.00 -0.219 N ATOM 24 N LIG 1 2.066 -2.755 3.475 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 1.405 -2.908 2.336 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 0.747 -1.755 1.990 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 2.429 -0.973 5.069 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 3.487 0.126 4.878 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 4.528 -0.169 3.880 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 5.395 -1.276 4.292 0.00 0.00 +0.104 C ATOM 31 C LIG 1 5.338 1.025 3.614 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 -3.300 -0.266 -0.580 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -3.314 -1.611 0.645 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -4.429 -2.596 0.382 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -4.144 -3.874 -0.124 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -5.167 -4.805 -0.376 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -6.508 -4.445 -0.119 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -7.531 -5.371 -0.381 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -7.233 -6.638 -0.888 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.912 -6.995 -1.131 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.789 -3.169 0.393 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.885 -6.085 -0.878 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -5.761 -2.257 0.643 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13