REMARK Name = BDB018015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.049 -0.742 -0.425 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 0.349 -1.926 0.114 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.365 -3.116 -0.818 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.948 -4.205 -0.165 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.096 -5.439 -0.762 0.00 0.00 +0.043 A ATOM 6 C LIG 1 0.635 -5.567 -2.073 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.050 -4.483 -2.750 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 0.790 -7.081 -2.878 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.341 -3.846 1.116 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.779 -4.455 1.791 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.086 -3.241 -2.122 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.031 -2.516 1.393 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.260 -1.953 2.452 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.057 -1.361 0.398 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.751 0.051 0.937 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -1.938 0.983 0.712 0.00 0.00 +0.225 C ATOM 17 O LIG 1 -2.782 1.059 1.607 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -2.032 1.592 -0.548 0.00 0.00 -0.271 N ATOM 19 C LIG 1 -0.882 1.522 -1.450 0.00 0.00 +0.115 C ATOM 20 C LIG 1 0.417 1.636 -0.672 0.00 0.00 +0.039 C ATOM 21 C LIG 1 0.578 0.460 0.280 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -1.982 -2.239 1.227 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -2.880 -3.097 0.569 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.909 -3.104 -0.774 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -3.738 -3.938 1.278 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -4.821 -4.988 0.447 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -3.719 -3.938 2.670 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -2.839 -3.094 3.344 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.978 -2.253 2.630 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 -3.227 2.249 -1.013 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -3.474 2.390 -2.391 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -4.629 3.022 -2.869 0.00 0.00 +0.017 A ATOM 33 C LIG 1 -5.563 3.541 -1.973 0.00 0.00 +0.059 A ATOM 34 C LIG 1 -5.353 3.396 -0.602 0.00 0.00 +0.017 A ATOM 35 C LIG 1 -4.194 2.761 -0.134 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 -6.773 4.202 -2.513 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -7.348 3.822 -3.517 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.138 5.295 -1.811 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -6.487 5.587 -1.145 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 2.461 -0.861 -0.794 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.899 1.846 0.385 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.965 1.132 -0.373 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.482 -0.121 0.044 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.984 -0.660 1.233 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.915 0.048 1.996 0.00 0.00 +0.004 A ATOM 46 C LIG 1 5.369 1.300 1.577 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 5.265 3.049 -0.152 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 6.468 5.105 -0.194 0.00 0.00 +0.048 C ATOM 49 C LIG 1 6.204 3.830 0.586 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8