REMARK Name = BDB017794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.832 -0.446 0.765 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.381 -0.417 -0.152 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.005 -0.522 1.853 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.370 -0.241 2.990 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.207 0.046 0.851 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.220 1.602 0.848 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -3.620 2.203 1.027 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -3.560 3.715 1.271 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -2.384 4.400 0.573 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.962 3.656 -0.686 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.519 2.221 -0.383 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -3.070 -0.629 -0.238 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -5.430 -0.721 -0.927 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -4.491 -0.631 0.068 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -4.767 -0.869 1.012 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.169 -0.739 -2.123 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -7.270 -0.255 0.647 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -6.840 -0.892 -0.459 0.00 0.00 +0.027 C BRANCH 18 19 ATOM 19 C LIG 1 -7.652 -1.761 -1.387 0.00 0.00 +0.162 C BRANCH 19 20 ATOM 20 N LIG 1 -8.970 -2.122 -0.888 0.00 0.00 -0.332 N ATOM 21 C LIG 1 -9.251 -3.173 -0.061 0.00 0.00 +0.199 A ATOM 22 N LIG 1 -10.536 -3.240 0.208 0.00 0.00 -0.244 NA ATOM 23 C LIG 1 -11.106 -2.207 -0.492 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -10.152 -1.502 -1.187 0.00 0.00 +0.107 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 1.491 -0.819 1.552 0.00 0.00 +0.165 C BRANCH 25 26 ATOM 26 N LIG 1 1.744 -1.812 0.490 0.00 0.00 -0.304 N ATOM 27 H LIG 1 2.496 -2.456 0.714 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.564 -1.563 -0.852 0.00 0.00 +0.213 C ATOM 29 O LIG 1 0.928 -0.599 -1.265 0.00 0.00 -0.276 OA BRANCH 28 30 ATOM 30 C LIG 1 2.197 -2.610 -1.746 0.00 0.00 +0.092 C ATOM 31 C LIG 1 1.966 -2.323 -3.219 0.00 0.00 +0.013 C ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 2.227 0.515 1.349 0.00 0.00 +0.094 C BRANCH 32 33 ATOM 33 C LIG 1 3.704 0.327 1.166 0.00 0.00 +0.082 A ATOM 34 S LIG 1 4.620 1.528 0.348 0.00 0.00 -0.072 S ATOM 35 C LIG 1 6.043 0.579 0.543 0.00 0.00 +0.039 A ATOM 36 C LIG 1 5.719 -0.588 1.234 0.00 0.00 +0.078 A ATOM 37 C LIG 1 6.742 -1.514 1.511 0.00 0.00 +0.029 A ATOM 38 C LIG 1 8.051 -1.254 1.089 0.00 0.00 +0.006 A ATOM 39 C LIG 1 8.369 -0.083 0.392 0.00 0.00 -0.044 A ATOM 40 C LIG 1 7.354 0.851 0.114 0.00 0.00 +0.021 A ATOM 41 N LIG 1 4.384 -0.722 1.581 0.00 0.00 -0.244 NA BRANCH 39 42 ATOM 42 C LIG 1 9.804 0.159 -0.053 0.00 0.00 +0.013 C ATOM 43 C LIG 1 10.389 1.419 0.590 0.00 0.00 +0.012 C ATOM 44 C LIG 1 9.914 0.223 -1.579 0.00 0.00 +0.012 C ENDBRANCH 39 42 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 3 25 TORSDOF 13