REMARK Name = BDB044418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 -0.252 -1.586 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -1.297 0.905 -2.548 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.990 -0.223 -0.473 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.682 0.252 0.371 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -3.294 -0.642 -0.599 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -3.732 -1.145 -1.633 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.135 -0.500 0.682 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.527 -0.342 0.282 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.944 -1.073 -0.280 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -6.032 0.893 0.009 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -5.483 1.948 0.281 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -7.214 0.745 -0.631 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.970 1.905 -1.064 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -9.226 1.324 -1.734 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.406 2.764 0.129 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -7.194 2.720 -2.104 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -3.916 -1.747 1.550 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -4.361 -1.545 2.980 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -3.447 -1.113 3.952 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -3.860 -0.907 5.269 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.188 -1.128 5.627 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.106 -1.554 4.669 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.695 -1.760 3.350 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.392 -0.424 -1.891 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.168 -0.484 -2.877 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.371 -0.172 -1.003 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.593 0.129 0.172 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.811 -0.348 -1.514 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.277 1.148 -1.519 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 2.587 1.919 -0.524 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 1.905 1.357 -0.099 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.773 1.389 -1.277 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 5.227 0.966 0.118 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 S LIG 1 7.003 1.040 0.275 0.00 0.00 -0.031 S ATOM 35 O LIG 1 7.408 2.412 0.042 0.00 0.00 -0.174 OA ATOM 36 O LIG 1 7.537 -0.048 -0.523 0.00 0.00 -0.174 OA BRANCH 34 37 ATOM 37 C LIG 1 7.245 0.654 2.004 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 C LIG 1 8.698 0.621 2.499 0.00 0.00 +0.004 C ATOM 39 C LIG 1 9.541 -0.465 1.832 0.00 0.00 +0.009 C ATOM 40 C LIG 1 9.398 1.976 2.409 0.00 0.00 +0.009 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 3.647 -1.239 -2.458 0.00 0.00 +0.028 C BRANCH 41 43 ATOM 42 C LIG 1 3.710 -3.307 -0.955 0.00 0.00 +0.007 C ATOM 43 C LIG 1 3.441 -2.769 -2.361 0.00 0.00 -0.015 C ATOM 44 C LIG 1 2.081 -3.249 -2.865 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 28 41 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 18