REMARK Name = BDB032090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.263 -1.195 -1.434 0.00 0.00 -0.047 A ATOM 2 C LIG 1 3.301 -0.576 -0.716 0.00 0.00 +0.013 A ATOM 3 C LIG 1 4.515 -0.212 -1.331 0.00 0.00 +0.001 A ATOM 4 C LIG 1 4.644 -0.475 -2.707 0.00 0.00 +0.010 A ATOM 5 C LIG 1 3.619 -1.085 -3.433 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.434 -1.445 -2.799 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 5.617 0.429 -0.582 0.00 0.00 +0.071 A ATOM 8 N LIG 1 6.391 1.291 -1.292 0.00 0.00 -0.253 NA ATOM 9 C LIG 1 7.418 1.903 -0.653 0.00 0.00 +0.135 A ATOM 10 C LIG 1 7.735 1.690 0.682 0.00 0.00 +0.066 A ATOM 11 C LIG 1 6.941 0.808 1.402 0.00 0.00 +0.028 A ATOM 12 C LIG 1 5.874 0.169 0.766 0.00 0.00 +0.030 A BRANCH 10 13 ATOM 13 N LIG 1 8.846 2.311 1.321 0.00 0.00 -0.215 N ATOM 14 H LIG 1 8.832 2.409 2.335 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 10.402 2.026 0.728 0.00 0.00 +0.072 S ATOM 16 O LIG 1 10.468 2.451 -0.654 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 11.310 2.555 1.723 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 10.524 0.253 0.775 0.00 0.00 +0.108 A ATOM 19 C LIG 1 10.918 -0.377 1.961 0.00 0.00 +0.029 A ATOM 20 C LIG 1 11.016 -1.767 1.998 0.00 0.00 +0.002 A ATOM 21 C LIG 1 10.731 -2.519 0.856 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.356 -1.884 -0.329 0.00 0.00 +0.002 A ATOM 23 C LIG 1 10.258 -0.494 -0.376 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 C LIG 1 0.966 -1.552 -0.751 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -0.089 -0.460 -0.937 0.00 0.00 +0.012 C BRANCH 25 26 ATOM 26 C LIG 1 -1.379 -0.811 -0.199 0.00 0.00 +0.077 C BRANCH 26 32 ATOM 27 N LIG 1 -2.482 1.385 0.272 0.00 0.00 -0.280 N ATOM 28 C LIG 1 -3.573 2.069 -0.214 0.00 0.00 +0.347 A ATOM 29 O LIG 1 -4.027 3.123 0.202 0.00 0.00 -0.245 OA ATOM 30 N LIG 1 -4.058 1.287 -1.260 0.00 0.00 -0.209 N ATOM 31 N LIG 1 -3.327 0.126 -1.368 0.00 0.00 -0.153 NA ATOM 32 C LIG 1 -2.423 0.241 -0.437 0.00 0.00 +0.134 A BRANCH 27 34 ATOM 33 C LIG 1 -2.377 1.335 2.727 0.00 0.00 +0.027 C ATOM 34 C LIG 1 -1.726 1.805 1.435 0.00 0.00 +0.125 C ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 -5.283 1.520 -1.984 0.00 0.00 +0.184 C BRANCH 35 36 ATOM 36 C LIG 1 -6.475 0.895 -1.302 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.835 -0.429 -1.569 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -7.931 -1.017 -0.925 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -8.696 -0.305 0.013 0.00 0.00 -0.042 A ATOM 40 C LIG 1 -8.310 1.022 0.282 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -7.217 1.613 -0.361 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -9.903 -0.921 0.742 0.00 0.00 -0.013 C ATOM 43 C LIG 1 -9.645 -0.921 2.264 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -11.171 -0.092 0.442 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -10.204 -2.380 0.329 0.00 0.00 +0.015 C ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 26 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12