REMARK Name = BDB005790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.011 1.518 -0.238 0.00 0.00 +0.197 A ATOM 2 N LIG 1 -0.443 0.329 -0.667 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.255 -0.709 -0.241 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.215 -0.068 0.540 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.194 -0.795 1.217 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.143 -2.166 1.058 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.229 -2.798 0.286 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.282 -2.100 -0.394 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.050 1.286 0.524 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.116 -3.057 1.735 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.212 -2.573 2.344 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.562 -1.635 2.414 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.883 -3.628 2.831 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.944 -3.575 3.432 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.181 -4.766 2.538 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.026 -4.346 1.808 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.412 -2.893 -1.243 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.487 -2.834 -2.642 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.364 -3.619 -3.415 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.304 -3.539 -5.128 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.265 -4.451 -2.771 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.361 -4.552 -1.425 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.506 -3.790 -0.698 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -0.495 2.723 -0.570 0.00 0.00 -0.310 N ATOM 25 H LIG 1 0.125 2.812 -1.367 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.205 3.974 -0.266 0.00 0.00 +0.096 C ATOM 27 C LIG 1 -2.461 4.119 -1.126 0.00 0.00 +0.030 C BRANCH 26 28 ATOM 28 C LIG 1 -1.497 4.165 1.234 0.00 0.00 +0.181 C BRANCH 28 30 ATOM 29 C LIG 1 -2.058 5.773 2.867 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -1.777 5.549 1.491 0.00 0.00 -0.381 OA ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.815 0.240 -1.392 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 2.064 0.571 -0.547 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.259 0.827 -1.488 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.588 0.629 -0.769 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.766 -0.830 -0.315 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.737 -0.902 0.864 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.425 -1.510 0.016 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.379 -0.513 0.506 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8