REMARK Name = BDB036699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.615 2.160 2.742 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.353 3.096 2.450 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.698 1.915 1.127 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -4.080 0.559 0.928 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.179 -0.473 1.236 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -1.933 -0.094 1.728 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.529 1.212 1.923 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -0.204 1.087 2.421 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.158 -0.195 2.521 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -0.929 -0.934 2.090 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -2.427 2.252 1.622 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -4.335 4.214 0.915 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.673 2.837 0.808 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -5.365 0.307 0.378 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -5.988 1.098 0.554 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.851 -0.789 -0.245 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -5.081 -1.692 -0.930 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -4.080 -1.665 -1.077 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -5.781 -2.696 -1.488 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -7.044 -2.381 -1.196 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -7.150 -1.201 -0.437 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -8.253 -3.243 -1.641 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -8.353 -3.679 -3.081 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -9.296 -2.641 -2.548 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 2.249 2.022 3.083 0.00 0.00 +0.081 S ATOM 26 O LIG 1 2.775 3.374 3.037 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.366 1.236 4.293 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.932 1.166 1.689 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.636 1.628 0.396 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.120 0.946 -0.724 0.00 0.00 +0.061 A ATOM 31 C LIG 1 3.963 -0.155 -0.555 0.00 0.00 +0.044 A ATOM 32 C LIG 1 4.281 -0.606 0.727 0.00 0.00 +0.061 A ATOM 33 C LIG 1 3.761 0.051 1.848 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.460 -0.853 -1.761 0.00 0.00 +0.247 C ATOM 35 N LIG 1 5.813 -1.102 -1.877 0.00 0.00 -0.295 N ATOM 36 C LIG 1 6.898 -0.506 -1.100 0.00 0.00 +0.145 C ATOM 37 C LIG 1 8.135 -0.675 -1.976 0.00 0.00 +0.185 C ATOM 38 F LIG 1 9.243 -0.863 -1.226 0.00 0.00 -0.244 F ATOM 39 C LIG 1 7.820 -1.925 -2.781 0.00 0.00 +0.057 C ATOM 40 C LIG 1 6.335 -1.774 -3.056 0.00 0.00 +0.111 C ATOM 41 O LIG 1 3.645 -1.164 -2.626 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 1.815 2.714 0.217 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 2.504 3.795 -0.418 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 4.190 -0.360 3.079 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 3.569 -1.587 3.470 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10