REMARK Name = BDB005844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.395 -1.276 1.111 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.604 -0.149 0.951 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.440 0.926 0.681 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.687 0.331 0.498 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.791 1.085 0.110 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.552 2.433 -0.060 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.357 3.046 0.147 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.282 2.312 0.543 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.643 -1.006 0.774 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.646 3.326 -0.476 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.402 4.636 -0.616 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.527 5.107 -0.460 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.553 5.206 -0.994 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.728 6.393 -1.218 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.511 4.225 -1.088 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.867 2.994 -0.735 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.075 3.073 0.822 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.595 3.780 -0.187 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.748 4.496 0.115 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.599 5.337 -1.114 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.198 4.504 1.426 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.571 3.856 2.436 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.445 3.176 2.112 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.904 -2.609 1.628 0.00 0.00 +0.209 C BRANCH 24 25 ATOM 25 O LIG 1 -0.059 -3.150 0.599 0.00 0.00 -0.367 OA BRANCH 25 27 ATOM 26 C LIG 1 1.653 -4.695 -0.040 0.00 0.00 +0.034 C ATOM 27 C LIG 1 0.555 -4.386 0.960 0.00 0.00 +0.157 C ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -2.095 -3.528 1.982 0.00 0.00 +0.199 C BRANCH 28 29 ATOM 29 O LIG 1 -1.666 -4.556 2.895 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 -2.736 -5.436 3.219 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.850 -0.126 1.014 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.538 0.185 -0.331 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.374 -0.949 -1.353 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.091 -0.632 -2.665 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.576 -0.323 -2.438 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.258 0.043 -3.755 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.749 0.799 -1.408 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.028 0.481 -0.100 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9