REMARK Name = BDB036791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.003 0.234 -0.548 0.00 0.00 +0.248 C ATOM 2 N LIG 1 1.037 0.288 0.357 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.836 0.265 1.356 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.181 0.417 -1.749 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.383 0.673 -0.039 0.00 0.00 +0.160 C ATOM 6 C LIG 1 3.184 1.065 1.207 0.00 0.00 +0.240 C ATOM 7 O LIG 1 2.660 1.332 2.288 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 4.547 1.121 1.051 0.00 0.00 -0.255 N ATOM 9 H LIG 1 5.068 1.366 1.883 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 5.275 0.475 0.084 0.00 0.00 +0.219 C ATOM 11 O LIG 1 6.487 0.323 0.204 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 4.515 0.001 -1.131 0.00 0.00 +0.098 C ATOM 13 C LIG 1 3.112 -0.456 -0.760 0.00 0.00 +0.041 C ENDBRANCH 2 5 BRANCH 1 16 ATOM 14 C LIG 1 -3.736 -0.348 -0.510 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -2.429 -0.085 -0.938 0.00 0.00 +0.061 A ATOM 16 C LIG 1 -1.362 -0.050 -0.027 0.00 0.00 +0.075 A ATOM 17 C LIG 1 -1.630 -0.283 1.321 0.00 0.00 +0.136 A ATOM 18 F LIG 1 -0.651 -0.263 2.239 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -2.927 -0.545 1.759 0.00 0.00 +0.043 A ATOM 20 C LIG 1 -3.982 -0.578 0.844 0.00 0.00 +0.048 A BRANCH 14 22 ATOM 21 C LIG 1 -6.019 -0.609 -1.131 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -4.671 -0.351 -1.507 0.00 0.00 -0.495 OA ENDBRANCH 14 22 ENDBRANCH 1 16 TORSDOF 3