REMARK Name = BDB031448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.054 -0.051 -0.405 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.290 1.058 -0.808 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.931 1.059 -0.546 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.936 2.069 -0.905 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.305 1.563 -0.555 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.196 0.344 0.252 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.201 3.140 -1.413 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.282 0.021 0.112 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.011 -1.093 0.504 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.391 -1.119 0.251 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.143 -0.724 -0.319 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.805 -1.465 -1.468 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.685 -2.408 -2.008 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.940 -2.628 -1.429 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.299 -1.880 -0.301 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -2.417 -0.939 0.239 0.00 0.00 +0.009 A BRANCH 14 17 ATOM 17 C LIG 1 -3.891 -3.651 -2.010 0.00 0.00 +0.271 C ATOM 18 F LIG 1 -3.746 -3.783 -3.361 0.00 0.00 -0.201 F ATOM 19 F LIG 1 -5.200 -3.310 -1.820 0.00 0.00 -0.201 F ATOM 20 C LIG 1 -3.676 -5.021 -1.387 0.00 0.00 +0.090 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 22 ATOM 21 C LIG 1 5.974 -1.368 -1.409 0.00 0.00 +0.046 C ATOM 22 C LIG 1 5.562 -0.101 -0.651 0.00 0.00 +0.085 C ATOM 23 C LIG 1 6.322 0.008 0.676 0.00 0.00 +0.046 C BRANCH 22 24 ATOM 24 O LIG 1 5.954 1.011 -1.463 0.00 0.00 -0.385 OA ATOM 25 H LIG 1 6.920 0.988 -1.559 0.00 0.00 +0.211 HD ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 6 26 ATOM 26 O LIG 1 -0.541 0.749 1.582 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.158 -0.115 2.644 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -0.853 0.345 3.911 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -1.093 -0.697 4.990 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -2.253 -0.176 4.189 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -0.469 1.754 4.321 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -0.994 2.099 5.598 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -1.943 2.262 5.473 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -1.463 2.441 -0.459 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -2.022 2.927 -1.783 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -2.667 4.125 -1.762 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -3.204 4.568 -2.925 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -3.158 3.861 -4.115 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -3.873 4.486 -5.544 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -2.527 2.625 -4.120 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -1.956 2.147 -2.940 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11