REMARK Name = BDB044129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.246 1.498 -0.108 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.980 0.704 0.625 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.296 1.628 0.353 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.638 0.398 0.518 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.162 -0.664 0.921 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.949 -0.249 1.191 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.291 -1.326 0.132 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.214 -2.478 0.588 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.571 -3.393 -0.600 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.406 -4.271 -1.055 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.820 -5.075 0.101 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.448 -4.189 1.285 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.626 -3.324 1.730 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.161 0.521 1.780 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 4.837 -0.293 2.743 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 5.432 0.294 3.255 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.160 0.980 0.719 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 5.970 2.467 1.268 0.00 0.00 -0.026 S ATOM 19 O LIG 1 5.040 3.557 1.038 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 6.479 2.195 2.601 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 6.955 2.742 -1.296 0.00 0.00 +0.031 C ATOM 22 C LIG 1 7.382 2.657 0.164 0.00 0.00 +0.124 C ATOM 23 C LIG 1 8.188 3.891 0.559 0.00 0.00 +0.031 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.637 1.060 0.020 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.769 0.136 0.425 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.716 1.846 -0.289 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -2.597 2.950 -0.813 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.064 1.195 0.008 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -4.339 0.175 -1.116 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -5.518 -0.742 -0.907 0.00 0.00 -0.047 A ATOM 31 C LIG 1 -5.606 -1.559 0.229 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -6.697 -2.412 0.406 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.705 -2.467 -0.553 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.620 -1.675 -1.694 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.531 -0.820 -1.873 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.139 2.297 0.122 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -6.330 1.922 0.974 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -6.187 1.739 2.357 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -7.284 1.388 3.144 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.536 1.219 2.559 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.694 1.410 1.188 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.597 1.766 0.401 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.185 1.846 -1.543 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 -0.175 0.814 -2.557 0.00 0.00 +0.038 A ATOM 45 N LIG 1 -1.285 0.924 -3.359 0.00 0.00 -0.348 N ATOM 46 H LIG 1 -1.962 1.677 -3.342 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -1.316 -0.173 -4.171 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -0.301 -0.970 -3.942 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 0.411 -0.375 -2.933 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17