REMARK Name = BDB047687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.830 0.826 0.717 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -3.644 1.570 -0.165 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -3.379 2.889 -0.529 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -4.423 3.304 -1.403 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -5.299 2.249 -1.578 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.241 3.529 -0.007 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.405 2.825 0.862 0.00 0.00 +0.046 A ATOM 8 N LIG 1 -4.809 1.214 -0.812 0.00 0.00 -0.354 N ATOM 9 H LIG 1 -5.261 0.318 -0.709 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -1.689 1.501 1.197 0.00 0.00 +0.126 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -6.529 2.150 -2.364 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -6.871 0.963 -3.026 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -8.046 0.878 -3.779 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -8.892 1.981 -3.878 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.563 3.168 -3.228 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.387 3.252 -2.477 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 1 17 ATOM 17 C LIG 1 -3.142 -0.593 1.121 0.00 0.00 +0.040 C BRANCH 17 19 ATOM 18 C LIG 1 -2.989 -3.026 0.483 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.736 -1.594 0.037 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 10 20 ATOM 20 O LIG 1 -0.853 0.882 2.092 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 0.258 0.269 1.426 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 1.532 0.672 2.153 0.00 0.00 +0.082 C BRANCH 22 23 ATOM 23 C LIG 1 2.753 -0.033 1.579 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 3.908 0.446 2.278 0.00 0.00 -0.491 OA BRANCH 24 25 ATOM 25 C LIG 1 4.937 -0.472 2.200 0.00 0.00 +0.130 A ATOM 26 C LIG 1 5.683 -0.691 1.020 0.00 0.00 +0.041 A ATOM 27 C LIG 1 5.655 -0.148 -0.295 0.00 0.00 +0.031 A ATOM 28 C LIG 1 6.636 -0.770 -1.032 0.00 0.00 +0.087 A ATOM 29 N LIG 1 7.271 -1.667 -0.213 0.00 0.00 -0.336 N ATOM 30 C LIG 1 6.723 -1.628 1.054 0.00 0.00 +0.053 A ATOM 31 C LIG 1 7.049 -2.335 2.224 0.00 0.00 +0.026 A ATOM 32 C LIG 1 6.313 -2.070 3.384 0.00 0.00 +0.006 A ATOM 33 C LIG 1 5.276 -1.144 3.378 0.00 0.00 +0.046 A BRANCH 29 34 ATOM 34 C LIG 1 8.347 -2.549 -0.639 0.00 0.00 +0.242 C BRANCH 34 35 ATOM 35 C LIG 1 7.958 -4.004 -0.748 0.00 0.00 +0.325 C ATOM 36 O LIG 1 8.795 -4.900 -0.746 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 6.646 -4.283 -0.908 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 6.038 -3.516 -0.880 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 10 20 TORSDOF 12