REMARK Name = BDB031879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.687 -2.188 0.998 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.197 -1.103 1.751 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.898 -0.645 1.502 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.054 -1.218 0.562 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.157 -0.457 0.629 0.00 0.00 +0.152 A ATOM 6 N LIG 1 1.061 0.512 1.546 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -0.528 -2.318 -0.177 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.175 0.377 2.047 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.471 1.022 2.770 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -1.831 -2.785 0.057 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.847 1.564 -0.764 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.571 0.215 -0.496 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.332 -0.465 0.443 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.319 -1.875 0.962 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.085 -2.712 1.233 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.474 -1.917 1.936 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.031 -0.651 1.961 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -7.828 -0.419 2.533 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -6.827 -2.896 2.571 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.000 -3.040 0.070 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.376 0.217 1.086 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.679 1.540 0.846 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.896 2.219 -0.093 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.229 3.505 -1.998 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.026 2.129 -1.703 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 2.217 -0.745 -0.164 0.00 0.00 -0.295 N ATOM 27 H LIG 1 2.131 -1.522 -0.815 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 3.504 -0.166 -0.303 0.00 0.00 +0.078 A ATOM 29 C LIG 1 4.385 -0.732 -1.255 0.00 0.00 +0.143 A ATOM 30 C LIG 1 5.663 -0.202 -1.434 0.00 0.00 +0.079 A ATOM 31 C LIG 1 6.074 0.896 -0.666 0.00 0.00 +0.150 A ATOM 32 C LIG 1 5.222 1.473 0.282 0.00 0.00 +0.148 A ATOM 33 C LIG 1 3.941 0.932 0.452 0.00 0.00 +0.074 A BRANCH 31 34 ATOM 34 S LIG 1 7.691 1.577 -0.884 0.00 0.00 +0.060 S ATOM 35 O LIG 1 8.488 1.313 0.292 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 7.586 2.879 -1.502 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 8.406 0.618 -2.080 0.00 0.00 -0.203 NA ATOM 38 H LIG 1 9.229 0.170 -1.673 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 8.628 1.220 -2.875 0.00 0.00 +0.144 HD ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 3.873 -1.806 -1.950 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 4.718 -2.418 -2.917 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 32 42 ATOM 42 O LIG 1 5.705 2.542 0.986 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 4.858 3.130 1.967 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8