REMARK Name = BDB047891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 -1.508 -0.681 0.00 0.00 +0.111 A ATOM 2 C LIG 1 -1.407 -2.478 -1.646 0.00 0.00 +0.180 A ATOM 3 O LIG 1 -1.715 -1.867 -2.822 0.00 0.00 -0.353 OA ATOM 4 N LIG 1 -1.759 -0.503 -2.647 0.00 0.00 -0.077 NA ATOM 5 C LIG 1 -1.455 -0.276 -1.360 0.00 0.00 +0.127 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -1.407 1.085 -0.831 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.581 2.081 -1.378 0.00 0.00 +0.051 A ATOM 8 CL LIG 1 0.481 1.794 -2.717 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -0.553 3.365 -0.816 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -1.342 3.680 0.298 0.00 0.00 -0.035 A ATOM 11 C LIG 1 -2.183 2.696 0.827 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -2.214 1.414 0.269 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 -1.299 5.061 0.905 0.00 0.00 +0.155 C BRANCH 13 14 ATOM 14 C LIG 1 -2.239 6.046 0.254 0.00 0.00 +0.309 C ATOM 15 O LIG 1 -2.968 5.874 -0.708 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -2.203 7.250 0.865 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -2.845 7.788 0.353 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 6 BRANCH 2 18 ATOM 18 C LIG 1 -1.377 -3.936 -1.686 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -0.958 -4.608 -2.845 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -0.913 -6.004 -2.887 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.290 -6.747 -1.771 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.714 -6.096 -0.616 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -1.759 -4.699 -0.574 0.00 0.00 +0.011 A ENDBRANCH 2 18 BRANCH 1 26 ATOM 24 C LIG 1 0.558 -2.720 2.398 0.00 0.00 +0.132 C ATOM 25 N LIG 1 0.325 -2.362 1.009 0.00 0.00 -0.297 N ATOM 26 C LIG 1 -0.897 -1.744 0.709 0.00 0.00 +0.252 C ATOM 27 O LIG 1 -1.726 -1.482 1.578 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 1.512 -2.268 0.142 0.00 0.00 +0.148 C BRANCH 28 29 ATOM 29 C LIG 1 2.402 -1.058 0.462 0.00 0.00 +0.248 C BRANCH 29 30 ATOM 30 O LIG 1 1.660 0.138 0.203 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 2.352 1.250 0.603 0.00 0.00 +0.139 A ATOM 32 C LIG 1 2.017 1.913 1.789 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 0.794 1.306 2.843 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 2.677 3.089 2.142 0.00 0.00 +0.043 A ATOM 35 C LIG 1 3.659 3.604 1.297 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 4.468 5.062 1.723 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 3.984 2.958 0.105 0.00 0.00 +0.023 A ATOM 38 C LIG 1 3.324 1.780 -0.247 0.00 0.00 +0.048 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 26 TORSDOF 10