REMARK Name = BDB044415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.738 -0.180 -0.484 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.874 0.564 -1.159 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.520 -0.827 -0.446 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.299 -1.795 0.280 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.527 -0.277 -1.434 0.00 0.00 +0.156 C ATOM 6 C LIG 1 0.256 -0.826 -2.828 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 1.846 -0.679 -0.965 0.00 0.00 -0.303 N ATOM 8 H LIG 1 1.996 -1.679 -0.886 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.529 0.120 -0.068 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.162 1.259 0.222 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.752 -0.550 0.586 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 4.675 0.511 0.970 0.00 0.00 -0.269 N ATOM 13 H LIG 1 4.316 1.252 1.559 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 5.650 0.933 0.119 0.00 0.00 +0.401 C ATOM 15 O LIG 1 6.005 0.344 -0.888 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 6.133 2.112 0.570 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 7.182 2.808 -0.151 0.00 0.00 +0.107 C ATOM 18 C LIG 1 7.432 4.085 0.664 0.00 0.00 +0.055 C ATOM 19 C LIG 1 6.725 3.208 -1.559 0.00 0.00 +0.055 C ATOM 20 C LIG 1 8.475 1.984 -0.182 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 3.278 -1.368 1.796 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 4.314 -2.368 2.260 0.00 0.00 -0.045 A ATOM 23 C LIG 1 4.242 -3.705 1.845 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.213 -4.623 2.249 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.263 -4.215 3.069 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.344 -2.888 3.487 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.374 -1.968 3.085 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.866 -0.600 0.346 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -3.615 -1.804 -0.305 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 -4.524 -2.433 0.603 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -4.888 -1.772 1.214 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.394 -1.438 -1.573 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -4.867 -2.689 -2.309 0.00 0.00 +0.169 C BRANCH 33 34 ATOM 34 S LIG 1 -5.739 -2.312 -3.823 0.00 0.00 -0.029 S ATOM 35 O LIG 1 -6.121 -3.575 -4.425 0.00 0.00 -0.174 OA ATOM 36 O LIG 1 -4.914 -1.372 -4.563 0.00 0.00 -0.174 OA BRANCH 34 38 ATOM 37 C LIG 1 -8.055 -1.081 -4.577 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -7.247 -1.447 -3.333 0.00 0.00 +0.124 C ATOM 39 C LIG 1 -8.094 -2.269 -2.370 0.00 0.00 +0.031 C ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.780 0.609 0.644 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -3.088 1.750 1.425 0.00 0.00 -0.009 C ATOM 42 C LIG 1 -2.543 1.280 2.788 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.420 2.400 3.825 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.196 3.757 3.175 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.353 4.138 2.252 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.047 2.934 1.609 0.00 0.00 +0.003 C ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 1 28 TORSDOF 17