REMARK Name = BDB031937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.191 -0.146 1.380 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.021 -0.871 1.141 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.663 -0.925 2.370 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.899 -1.554 2.566 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.533 -2.153 1.461 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.879 -2.119 0.217 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.167 -0.264 3.229 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.026 -0.102 4.219 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.640 -1.484 0.036 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.286 0.212 2.665 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.865 -2.853 1.608 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.116 -2.365 0.906 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.214 -1.166 0.006 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.103 -1.482 -1.031 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.432 -0.605 -2.042 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.843 0.663 -2.010 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.954 1.018 -0.979 0.00 0.00 +0.120 A ATOM 18 N LIG 1 6.583 -2.781 -0.855 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.249 -3.248 -1.452 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.644 0.098 0.034 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.057 -3.370 0.281 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.291 -4.484 0.716 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.996 -2.224 2.396 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.328 2.229 -0.848 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.570 3.197 -1.861 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.076 0.099 0.385 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -1.869 -0.265 -0.542 0.00 0.00 +0.154 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.015 0.825 -0.888 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -3.316 0.784 0.347 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -3.877 1.422 1.460 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -5.110 2.071 1.369 0.00 0.00 +0.029 A ATOM 32 C LIG 1 -5.798 2.068 0.157 0.00 0.00 +0.091 A ATOM 33 C LIG 1 -5.256 1.459 -0.978 0.00 0.00 +0.074 A BRANCH 32 34 ATOM 34 S LIG 1 -7.375 2.878 0.052 0.00 0.00 -0.006 S ATOM 35 O LIG 1 -7.337 4.023 0.940 0.00 0.00 -0.170 OA ATOM 36 O LIG 1 -7.694 3.038 -1.354 0.00 0.00 -0.170 OA ATOM 37 C LIG 1 -8.493 1.681 0.732 0.00 0.00 +0.200 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.387 0.177 -1.928 0.00 0.00 -0.490 OA BRANCH 38 40 ATOM 39 C LIG 1 -4.805 -0.599 -3.729 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -3.815 0.454 -3.262 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7