REMARK Name = BDB043499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.470 -1.232 -0.088 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.463 -1.747 -0.971 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.068 -2.160 -1.810 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.196 -0.407 0.783 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.786 -1.129 -1.149 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 -1.596 0.226 -1.878 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -0.497 0.547 -2.351 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 -2.847 1.061 -2.109 0.00 0.00 +0.381 C ATOM 9 F LIG 1 -3.932 0.235 -2.310 0.00 0.00 -0.187 F ATOM 10 F LIG 1 -2.757 1.765 -3.285 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 -3.128 2.023 -0.943 0.00 0.00 +0.290 C ATOM 12 N LIG 1 -4.447 2.437 -0.866 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -5.152 1.931 -1.399 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -2.278 2.403 -0.141 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.946 3.202 0.261 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 -6.438 3.531 0.080 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 -7.230 2.357 -0.354 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 -7.373 1.360 0.733 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -8.271 0.188 0.303 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -9.569 0.646 -0.094 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -9.453 1.582 -1.174 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -8.585 2.784 -0.772 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.668 -1.100 0.116 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 -3.320 -2.437 0.535 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -2.327 -3.578 0.757 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.000 -4.801 1.385 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.468 -4.966 0.989 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.762 -4.362 -0.376 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.453 -2.863 -0.422 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.915 -1.716 -0.316 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 2.799 -0.822 0.427 0.00 0.00 -0.302 N ATOM 32 H LIG 1 2.355 -0.263 1.149 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.069 -0.546 -0.011 0.00 0.00 +0.233 C ATOM 34 O LIG 1 4.593 -1.155 -0.943 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 4.783 0.597 0.720 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 6.229 0.608 0.328 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 6.289 0.436 -0.686 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 7.176 -0.586 1.038 0.00 0.00 +0.098 S ATOM 39 O LIG 1 6.444 -1.195 2.121 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 7.776 -1.343 -0.031 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 8.361 0.406 1.693 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 9.317 1.021 0.731 0.00 0.00 +0.138 C ATOM 43 C LIG 1 10.182 2.064 1.445 0.00 0.00 +0.177 C ATOM 44 O LIG 1 9.421 3.153 1.991 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 8.090 2.779 2.374 0.00 0.00 +0.177 C ATOM 46 C LIG 1 7.968 1.314 2.805 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 4.143 1.965 0.417 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 4.038 2.327 -1.047 0.00 0.00 -0.045 A ATOM 49 C LIG 1 2.850 2.087 -1.753 0.00 0.00 +0.004 A ATOM 50 C LIG 1 2.757 2.401 -3.109 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.847 2.961 -3.773 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.030 3.211 -3.080 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.126 2.898 -1.723 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 2.124 -3.200 0.020 0.00 0.00 +0.058 C BRANCH 54 56 ATOM 55 C LIG 1 1.139 -4.470 1.957 0.00 0.00 +0.004 C ATOM 56 C LIG 1 1.979 -3.543 1.480 0.00 0.00 -0.032 C ENDBRANCH 54 56 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19