REMARK Name = BDB039080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.043 1.827 0.097 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.164 0.876 -0.389 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.722 1.035 -0.225 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.902 -0.165 -0.619 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.496 -1.339 -1.135 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.709 -2.447 -1.476 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.317 -2.424 -1.345 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.736 -1.251 -0.848 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.573 -0.872 -0.587 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.544 0.424 -0.094 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.698 0.865 -0.036 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.997 -1.417 -1.264 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.498 -0.146 -0.491 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.617 -0.033 -1.430 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.241 1.852 -0.163 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.736 1.245 0.337 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.774 2.608 -0.376 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.767 3.627 0.178 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -0.898 3.772 1.695 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -0.780 2.429 2.406 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.780 1.408 1.865 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -0.964 4.982 -0.477 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.017 5.386 -0.947 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.159 5.738 -0.472 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.929 5.289 -0.073 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.309 3.734 1.431 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.430 2.743 0.897 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.733 -1.743 -0.811 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.619 -1.237 -1.952 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.484 -2.068 0.499 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.397 -3.274 0.388 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.801 -3.166 0.316 0.00 0.00 -0.047 A ATOM 33 C LIG 1 -5.512 -1.841 0.383 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -5.572 -4.336 0.204 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -4.970 -5.593 0.161 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.587 -5.701 0.238 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.807 -4.552 0.352 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7