REMARK Name = BDB005810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.826 -0.458 0.608 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.407 -0.659 0.012 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.159 -1.460 0.857 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.387 -1.519 2.017 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.856 -2.172 3.153 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.107 -2.743 3.030 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.868 -2.721 1.904 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.404 -2.097 0.788 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.815 -0.890 1.846 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.511 2.457 0.437 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.751 0.990 0.813 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.869 0.138 -0.035 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.534 -0.641 -1.121 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.914 -2.064 -0.687 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.761 0.111 -1.681 0.00 0.00 +0.130 C ATOM 16 N LIG 1 4.742 0.482 -0.663 0.00 0.00 -0.298 N ATOM 17 C LIG 1 6.068 0.618 -1.040 0.00 0.00 +0.219 C ATOM 18 O LIG 1 6.457 0.488 -2.196 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 4.249 0.633 0.708 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 7.050 0.928 0.036 0.00 0.00 +0.075 C ATOM 21 C LIG 1 8.356 1.617 -0.298 0.00 0.00 +0.013 C ATOM 22 C LIG 1 7.293 2.364 0.447 0.00 0.00 +0.013 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 -2.704 -3.455 4.171 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -3.908 -4.025 4.030 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -4.480 -4.033 3.203 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -4.205 -4.598 5.204 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -5.223 -5.220 5.463 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -3.165 -4.370 6.073 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -2.190 -3.609 5.347 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.251 -2.199 -0.390 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -2.846 -2.888 -1.540 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -3.697 -2.966 -2.639 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -3.204 -3.784 -4.064 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.941 -2.362 -2.558 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.381 -1.702 -1.461 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.534 -1.652 -0.404 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.858 -0.015 -1.211 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.948 1.056 -1.004 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.572 1.436 -2.361 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.041 2.890 -2.445 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.576 3.440 -1.120 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.909 2.788 -0.740 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.537 3.305 0.008 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.419 2.297 -0.279 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6