REMARK Name = BDB047880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.891 1.874 0.065 0.00 0.00 +0.128 A ATOM 2 C LIG 1 1.022 2.609 0.915 0.00 0.00 +0.114 A ATOM 3 C LIG 1 1.688 3.794 1.170 0.00 0.00 +0.215 A ATOM 4 O LIG 1 2.885 3.750 0.507 0.00 0.00 -0.350 OA ATOM 5 N LIG 1 3.015 2.560 -0.176 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 1.397 -2.094 -1.442 0.00 0.00 -0.035 A ATOM 7 C LIG 1 0.879 -1.004 -2.156 0.00 0.00 +0.024 A ATOM 8 C LIG 1 1.023 0.301 -1.672 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 0.315 1.583 -2.592 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.705 0.535 -0.471 0.00 0.00 +0.023 A ATOM 11 C LIG 1 2.231 -0.552 0.240 0.00 0.00 +0.012 A ATOM 12 C LIG 1 2.076 -1.855 -0.240 0.00 0.00 +0.005 A BRANCH 6 13 ATOM 13 C LIG 1 1.245 -3.501 -1.970 0.00 0.00 +0.155 C BRANCH 13 15 ATOM 14 O LIG 1 3.568 -3.509 -2.773 0.00 0.00 -0.251 OA ATOM 15 C LIG 1 2.472 -4.032 -2.669 0.00 0.00 +0.309 C BRANCH 15 16 ATOM 16 O LIG 1 2.252 -5.250 -3.209 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 3.110 -5.481 -3.624 0.00 0.00 +0.295 HD ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 1.287 4.930 1.943 0.00 0.00 +0.173 A ATOM 19 O LIG 1 0.030 5.077 2.470 0.00 0.00 -0.460 OA ATOM 20 C LIG 1 -0.009 6.258 3.135 0.00 0.00 +0.196 A ATOM 21 C LIG 1 1.202 6.899 3.043 0.00 0.00 +0.042 A ATOM 22 C LIG 1 2.034 6.049 2.275 0.00 0.00 +0.053 A ENDBRANCH 3 18 BRANCH 2 23 ATOM 23 C LIG 1 -0.249 2.210 1.457 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -1.236 2.040 0.513 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.011 2.131 -0.471 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.418 1.996 2.652 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.530 1.487 0.870 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -2.478 -0.036 1.027 0.00 0.00 +0.248 C BRANCH 28 29 ATOM 29 O LIG 1 -2.296 -0.608 -0.273 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.356 -1.973 -0.370 0.00 0.00 +0.139 A ATOM 31 C LIG 1 -2.608 -2.510 -1.644 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 -2.868 -1.487 -3.014 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -2.660 -3.892 -1.843 0.00 0.00 +0.043 A ATOM 34 C LIG 1 -2.448 -4.745 -0.765 0.00 0.00 +0.043 A ATOM 35 CL LIG 1 -2.491 -6.447 -1.002 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -2.189 -4.230 0.503 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -2.142 -2.846 0.701 0.00 0.00 +0.048 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 2 23 TORSDOF 10