REMARK Name = BDB043516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.197 1.170 0.503 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.841 2.387 0.479 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.379 3.156 0.003 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.693 0.164 1.024 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.187 1.133 -0.174 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 1.902 0.021 0.453 0.00 0.00 -0.302 N ATOM 7 H LIG 1 1.324 -0.747 0.784 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.254 -0.157 0.295 0.00 0.00 +0.233 C ATOM 9 O LIG 1 3.953 0.623 -0.349 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.830 -1.395 0.992 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 4.899 -2.006 0.155 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 5.591 -1.289 -0.099 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 4.378 -2.711 -1.277 0.00 0.00 +0.098 S ATOM 14 O LIG 1 2.948 -2.886 -1.216 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 5.033 -2.013 -2.352 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 5.108 -4.211 -1.094 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 6.584 -4.263 -1.297 0.00 0.00 +0.138 C ATOM 18 C LIG 1 7.129 -5.618 -0.833 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.924 -5.854 0.568 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 5.731 -5.243 1.078 0.00 0.00 +0.177 C ATOM 21 C LIG 1 4.632 -5.075 0.022 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 4.352 -1.059 2.400 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 5.613 -0.226 2.450 0.00 0.00 -0.045 A ATOM 24 C LIG 1 6.871 -0.843 2.513 0.00 0.00 +0.004 A ATOM 25 C LIG 1 8.040 -0.077 2.515 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.962 1.313 2.456 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.717 1.937 2.402 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.548 1.172 2.405 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 1.070 0.961 -1.698 0.00 0.00 +0.058 C BRANCH 29 31 ATOM 30 C LIG 1 1.324 3.187 -2.829 0.00 0.00 +0.004 C ATOM 31 C LIG 1 0.546 2.179 -2.414 0.00 0.00 -0.032 C ENDBRANCH 29 31 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -2.093 2.639 1.187 0.00 0.00 +0.108 C BRANCH 32 33 ATOM 33 C LIG 1 -2.389 4.155 1.326 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -2.956 4.929 0.121 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.385 6.359 0.543 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.359 7.418 0.161 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.118 7.461 -1.349 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.305 6.104 -2.028 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.990 4.957 -1.076 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.291 1.710 0.818 0.00 0.00 +0.213 C BRANCH 40 41 ATOM 41 C LIG 1 -3.524 1.427 -0.681 0.00 0.00 +0.349 C ATOM 42 F LIG 1 -2.354 1.124 -1.313 0.00 0.00 -0.192 F ATOM 43 F LIG 1 -4.000 2.542 -1.298 0.00 0.00 -0.192 F BRANCH 41 44 ATOM 44 C LIG 1 -4.507 0.249 -0.829 0.00 0.00 +0.285 C ATOM 45 N LIG 1 -3.914 -1.005 -0.825 0.00 0.00 -0.309 N ATOM 46 H LIG 1 -2.901 -1.060 -0.881 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -5.725 0.400 -0.913 0.00 0.00 -0.269 OA BRANCH 45 48 ATOM 48 C LIG 1 -4.696 -2.209 -1.043 0.00 0.00 +0.119 C BRANCH 48 49 ATOM 49 C LIG 1 -5.480 -2.650 0.212 0.00 0.00 +0.103 C BRANCH 49 50 ATOM 50 N LIG 1 -6.404 -3.782 0.060 0.00 0.00 -0.297 NA ATOM 51 C LIG 1 -5.737 -5.071 -0.183 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.730 -6.120 -0.712 0.00 0.00 +0.175 C ATOM 53 O LIG 1 -7.293 -5.763 -1.982 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 -7.366 -4.348 -2.197 0.00 0.00 +0.175 C ATOM 55 C LIG 1 -7.502 -3.539 -0.895 0.00 0.00 +0.112 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 O LIG 1 -4.483 2.206 1.468 0.00 0.00 -0.383 OA ATOM 57 H LIG 1 -5.006 2.711 0.817 0.00 0.00 +0.210 HD ENDBRANCH 40 56 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 20