REMARK Name = BDB043144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 -1.422 1.344 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.006 -0.517 0.933 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.054 -1.166 0.311 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.058 -2.179 0.297 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.047 0.685 1.193 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.287 -0.457 -0.038 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.997 -1.151 -1.220 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.378 -0.864 -2.615 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.947 -1.379 -2.812 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.850 -2.905 -2.782 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.043 -3.602 -3.438 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.776 -2.690 -4.411 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.297 -1.418 -3.732 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.210 -0.349 1.219 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -3.482 0.103 2.370 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.841 0.778 2.053 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.462 0.535 1.065 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -5.277 1.913 0.419 0.00 0.00 +0.077 C BRANCH 18 19 ATOM 19 S LIG 1 -4.085 3.024 1.244 0.00 0.00 -0.125 S BRANCH 19 20 ATOM 20 C LIG 1 -5.060 3.533 2.645 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -5.955 4.593 2.528 0.00 0.00 +0.034 A ATOM 22 C LIG 1 -6.676 4.966 3.650 0.00 0.00 +0.112 A ATOM 23 N LIG 1 -6.561 4.362 4.851 0.00 0.00 -0.263 NA ATOM 24 C LIG 1 -5.677 3.345 4.938 0.00 0.00 +0.112 A ATOM 25 C LIG 1 -4.908 2.901 3.876 0.00 0.00 +0.034 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 1.366 -0.591 1.469 0.00 0.00 -0.300 N ATOM 27 H LIG 1 1.351 0.109 2.205 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.111 -0.286 0.346 0.00 0.00 +0.255 C ATOM 29 O LIG 1 1.854 -0.763 -0.759 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 3.300 0.665 0.593 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 4.218 0.587 -0.513 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 4.942 -0.564 -0.572 0.00 0.00 +0.404 C ATOM 33 N LIG 1 5.686 -0.669 -1.744 0.00 0.00 -0.267 N ATOM 34 C LIG 1 6.262 -1.975 -2.035 0.00 0.00 +0.112 C ATOM 35 C LIG 1 7.434 -1.895 -3.009 0.00 0.00 +0.037 C ATOM 36 C LIG 1 7.040 -1.113 -4.263 0.00 0.00 +0.054 C ATOM 37 C LIG 1 6.544 0.280 -3.873 0.00 0.00 +0.037 C ATOM 38 C LIG 1 5.380 0.184 -2.891 0.00 0.00 +0.112 C ATOM 39 O LIG 1 4.938 -1.408 0.319 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 8.173 -1.002 -5.185 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 8.511 -1.934 -5.426 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 8.952 -0.531 -4.725 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 2.832 2.124 0.689 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 2.332 2.523 2.058 0.00 0.00 -0.043 A ATOM 45 C LIG 1 0.991 2.881 2.245 0.00 0.00 +0.004 A ATOM 46 C LIG 1 0.516 3.221 3.513 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.381 3.222 4.604 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.722 2.887 4.427 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.197 2.543 3.161 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 -0.197 -2.114 2.665 0.00 0.00 +0.100 C BRANCH 50 52 ATOM 51 C LIG 1 2.406 -3.058 3.095 0.00 0.00 +0.084 C ATOM 52 S LIG 1 0.708 -3.678 2.978 0.00 0.00 -0.162 S ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19