REMARK Name = BDB005711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.677 -0.524 0.966 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.182 0.195 0.155 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.208 1.500 0.616 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.575 1.452 1.772 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.747 2.583 2.567 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.100 3.718 2.124 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.653 3.797 0.997 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.814 2.697 0.214 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.104 0.206 1.965 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.211 4.971 2.889 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.416 6.067 2.442 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -0.976 6.146 1.610 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.148 7.049 3.312 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.543 8.201 3.241 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.653 6.539 4.306 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.867 5.158 3.985 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.581 2.901 -1.000 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.966 2.976 -2.258 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.741 3.183 -3.395 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.009 3.259 -4.945 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.112 3.318 -3.247 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.744 3.266 -2.051 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.963 3.075 -0.960 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.056 -2.131 -0.246 0.00 0.00 +0.102 C ATOM 25 N LIG 1 0.971 -1.824 0.719 0.00 0.00 -0.296 N ATOM 26 C LIG 1 1.100 -2.716 1.887 0.00 0.00 +0.108 C ATOM 27 C LIG 1 2.230 -3.688 1.554 0.00 0.00 +0.021 C ATOM 28 C LIG 1 2.346 -3.609 0.043 0.00 0.00 +0.026 C BRANCH 24 29 ATOM 29 C LIG 1 3.311 -1.244 -0.081 0.00 0.00 +0.182 C BRANCH 29 30 ATOM 30 O LIG 1 4.311 -1.655 -1.019 0.00 0.00 -0.375 OA BRANCH 30 32 ATOM 31 C LIG 1 6.611 -1.793 -1.593 0.00 0.00 +0.037 C ATOM 32 C LIG 1 5.558 -0.970 -0.860 0.00 0.00 +0.112 C ATOM 33 C LIG 1 5.487 0.437 -1.444 0.00 0.00 +0.037 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.968 -0.394 -0.916 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -2.120 -1.299 -0.438 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.711 -2.070 -1.635 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -4.206 -2.371 -1.506 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -4.657 -2.633 -0.067 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.111 -3.964 0.459 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -4.289 -1.463 0.864 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.215 -0.525 0.302 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8