REMARK Name = BDB031455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.919 -0.670 0.706 0.00 0.00 -0.011 A ATOM 2 C LIG 1 2.395 0.288 -0.179 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.031 0.277 -0.436 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.275 1.174 -1.307 0.00 0.00 +0.248 C ATOM 5 N LIG 1 -1.056 0.815 -1.218 0.00 0.00 -0.275 N ATOM 6 C LIG 1 -1.277 -0.349 -0.301 0.00 0.00 +0.121 C ATOM 7 O LIG 1 0.777 2.050 -1.985 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.150 -0.638 0.129 0.00 0.00 +0.031 A ATOM 9 C LIG 1 0.651 -1.560 1.022 0.00 0.00 +0.130 A ATOM 10 F LIG 1 -0.157 -2.438 1.627 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.020 -1.586 1.305 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.067 0.071 0.972 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.920 1.365 1.520 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.604 1.750 2.677 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.427 0.840 3.329 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.274 1.318 4.748 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.555 -0.456 2.845 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.870 -0.839 1.686 0.00 0.00 +0.007 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.960 -1.512 -1.101 0.00 0.00 +0.099 C ATOM 20 C LIG 1 -1.423 -2.110 -2.408 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -0.128 -1.785 -3.061 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -1.431 -2.939 -1.159 0.00 0.00 +0.044 C BRANCH 19 23 ATOM 23 O LIG 1 -3.417 -1.477 -1.106 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -3.768 -0.587 -1.336 0.00 0.00 +0.210 HD ENDBRANCH 19 23 ENDBRANCH 6 19 BRANCH 1 25 ATOM 25 C LIG 1 4.406 -0.690 1.055 0.00 0.00 +0.111 C ATOM 26 C LIG 1 4.733 0.464 2.011 0.00 0.00 +0.049 C BRANCH 25 27 ATOM 27 O LIG 1 4.718 -1.909 1.755 0.00 0.00 -0.382 OA ATOM 28 H LIG 1 5.695 -1.959 1.749 0.00 0.00 +0.211 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 5.312 -0.660 -0.203 0.00 0.00 +0.198 C BRANCH 29 31 ATOM 30 C LIG 1 7.553 -0.916 -0.922 0.00 0.00 +0.194 C ATOM 31 O LIG 1 6.682 -0.838 0.201 0.00 0.00 -0.380 OA ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 1 25 BRANCH 5 32 ATOM 32 C LIG 1 -2.040 1.351 -2.153 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -3.281 1.918 -1.507 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -4.347 1.082 -1.394 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -5.446 1.566 -0.760 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -5.532 2.845 -0.239 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -6.957 3.377 0.557 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.435 3.690 -0.373 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -3.295 3.223 -1.016 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9