REMARK Name = BDB044889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.700 0.102 -0.912 0.00 0.00 +0.164 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.638 -0.745 -0.922 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.325 -1.369 -1.657 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.688 -0.018 -0.245 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.937 0.526 0.833 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.990 -0.983 -0.381 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.936 -1.343 -1.546 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.003 -0.297 -2.682 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.550 1.058 -2.217 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.526 2.104 -3.337 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.587 1.507 -4.742 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.419 0.235 -4.772 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.857 -0.847 -3.845 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.945 -2.079 0.731 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.288 -1.605 1.927 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.782 -0.796 1.701 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.317 -2.633 1.184 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.071 -3.641 2.176 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.388 -3.254 2.762 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.233 -1.563 1.805 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.449 -2.593 1.072 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.612 -2.094 2.252 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.375 -0.991 2.991 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.539 0.915 -0.022 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.061 1.292 0.795 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.640 1.591 -0.506 0.00 0.00 +0.217 C ATOM 27 O LIG 1 3.105 1.371 -1.619 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.231 2.594 0.475 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.953 3.724 -0.284 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 3.951 5.027 0.485 0.00 0.00 -0.047 A ATOM 31 C LIG 1 2.821 5.857 0.456 0.00 0.00 +0.003 A ATOM 32 C LIG 1 2.799 7.053 1.176 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.904 7.430 1.934 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.033 6.613 1.969 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.058 5.418 1.247 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.040 1.885 1.574 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 5.458 1.480 1.191 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.728 0.163 0.880 0.00 0.00 -0.299 N ATOM 39 C LIG 1 4.754 -0.928 0.811 0.00 0.00 +0.123 C ATOM 40 C LIG 1 5.208 -2.065 -0.124 0.00 0.00 +0.103 C ATOM 41 N LIG 1 6.529 -2.640 0.193 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 6.416 -3.910 0.904 0.00 0.00 +0.105 C ATOM 43 C LIG 1 7.388 -1.696 0.936 0.00 0.00 +0.103 C ATOM 44 C LIG 1 7.117 -0.219 0.593 0.00 0.00 +0.123 C ATOM 45 O LIG 1 6.351 2.331 1.194 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 1.337 -1.249 -1.279 0.00 0.00 +0.074 C BRANCH 46 47 ATOM 47 C LIG 1 1.173 -2.334 -0.244 0.00 0.00 -0.008 A ATOM 48 S LIG 1 0.697 -3.902 -0.753 0.00 0.00 -0.102 S ATOM 49 C LIG 1 0.692 -4.492 0.848 0.00 0.00 +0.045 A ATOM 50 C LIG 1 1.066 -3.529 1.756 0.00 0.00 +0.008 A ATOM 51 C LIG 1 1.344 -2.282 1.127 0.00 0.00 +0.011 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18