REMARK Name = BDB062046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.865 -0.763 0.538 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.048 0.241 0.013 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.338 0.044 -0.133 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.887 -1.192 0.256 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -0.064 -2.196 0.784 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.302 -1.971 0.947 0.00 0.00 +0.026 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.215 1.124 -0.738 0.00 0.00 +0.266 C BRANCH 7 8 ATOM 8 O LIG 1 -0.619 2.416 -0.597 0.00 0.00 -0.487 OA BRANCH 8 9 ATOM 9 C LIG 1 -1.314 3.470 -1.127 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -2.550 3.399 -1.773 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -3.151 4.561 -2.267 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.521 5.796 -2.120 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.288 5.871 -1.477 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -0.689 4.711 -0.984 0.00 0.00 +0.045 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 15 ATOM 15 N LIG 1 3.272 -0.576 0.767 0.00 0.00 -0.192 N BRANCH 15 16 ATOM 16 S LIG 1 4.180 -0.155 -0.617 0.00 0.00 +0.075 S ATOM 17 O LIG 1 4.147 1.283 -0.782 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 3.801 -1.033 -1.706 0.00 0.00 -0.150 OA BRANCH 16 22 ATOM 19 C LIG 1 8.411 -1.392 0.597 0.00 0.00 +0.120 A ATOM 20 C LIG 1 8.085 -0.038 0.493 0.00 0.00 +0.047 A ATOM 21 C LIG 1 6.794 0.350 0.119 0.00 0.00 +0.032 A ATOM 22 C LIG 1 5.828 -0.624 -0.141 0.00 0.00 +0.109 A ATOM 23 C LIG 1 6.146 -1.981 -0.053 0.00 0.00 +0.032 A ATOM 24 C LIG 1 7.437 -2.358 0.319 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 10.662 -0.962 1.230 0.00 0.00 +0.277 C ATOM 26 O LIG 1 9.630 -1.900 0.953 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 16 22 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 3.626 0.087 2.051 0.00 0.00 +0.251 C BRANCH 27 28 ATOM 28 C LIG 1 3.845 1.577 2.029 0.00 0.00 +0.324 C ATOM 29 O LIG 1 4.918 2.142 2.178 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 2.717 2.285 1.830 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 3.016 3.213 1.733 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 1 15 BRANCH 4 32 ATOM 32 N LIG 1 -2.281 -1.457 -0.008 0.00 0.00 -0.192 N BRANCH 32 33 ATOM 33 S LIG 1 -3.202 -1.895 1.365 0.00 0.00 +0.075 S ATOM 34 O LIG 1 -3.114 -3.337 1.498 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 -2.864 -1.024 2.470 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.864 -1.499 0.878 0.00 0.00 +0.109 A ATOM 37 C LIG 1 -5.791 -2.517 0.643 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -7.100 -2.189 0.275 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -7.481 -0.851 0.149 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -6.545 0.158 0.403 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.238 -0.159 0.774 0.00 0.00 +0.032 A BRANCH 39 42 ATOM 42 O LIG 1 -8.723 -0.399 -0.201 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -9.710 -1.380 -0.493 0.00 0.00 +0.277 C ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 -2.546 -2.238 -1.248 0.00 0.00 +0.251 C BRANCH 44 45 ATOM 45 C LIG 1 -3.468 -1.492 -2.194 0.00 0.00 +0.324 C ATOM 46 O LIG 1 -3.742 -0.303 -2.121 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 -3.957 -2.272 -3.190 0.00 0.00 -0.479 OA ATOM 48 H LIG 1 -3.659 -3.201 -3.185 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 4 32 TORSDOF 17