REMARK Name = BDB050238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.485 -1.167 -0.875 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -0.358 -0.930 -0.017 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.644 -1.794 0.463 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.671 -1.324 1.273 0.00 0.00 +0.056 A ATOM 5 C LIG 1 1.782 0.043 1.578 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.828 0.967 1.051 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.070 2.346 1.265 0.00 0.00 +0.010 A ATOM 8 C LIG 1 2.144 2.803 2.027 0.00 0.00 +0.001 A ATOM 9 C LIG 1 3.021 1.900 2.598 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.842 0.538 2.371 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.300 0.440 0.304 0.00 0.00 +0.081 A ATOM 12 N LIG 1 -1.494 0.958 -0.211 0.00 0.00 -0.214 N ATOM 13 C LIG 1 -2.088 0.064 -1.094 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -3.239 0.384 -1.996 0.00 0.00 +0.066 C ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -1.881 -3.487 -0.543 0.00 0.00 -0.232 N ATOM 16 H LIG 1 -1.781 -3.295 0.450 0.00 0.00 +0.173 HD ATOM 17 C LIG 1 -1.925 -2.443 -1.453 0.00 0.00 +0.262 C ATOM 18 O LIG 1 -2.340 -2.533 -2.604 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 N LIG 1 -2.474 -4.723 -0.880 0.00 0.00 -0.264 N ATOM 20 H LIG 1 -1.776 -5.461 -0.960 0.00 0.00 +0.170 HD BRANCH 19 24 ATOM 21 C LIG 1 -5.618 -5.726 1.775 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -5.672 -4.551 1.036 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -4.628 -4.217 0.164 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -3.522 -5.061 0.007 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -3.480 -6.248 0.740 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.516 -6.573 1.623 0.00 0.00 +0.047 A BRANCH 21 28 ATOM 27 C LIG 1 -7.727 -5.366 2.808 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -6.558 -6.170 2.664 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 12 29 ATOM 29 S LIG 1 -2.212 2.463 0.217 0.00 0.00 +0.084 S ATOM 30 O LIG 1 -1.796 2.736 1.578 0.00 0.00 -0.148 OA ATOM 31 O LIG 1 -3.622 2.369 -0.108 0.00 0.00 -0.148 OA BRANCH 29 32 ATOM 32 C LIG 1 -1.505 3.692 -0.847 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -0.801 3.358 -2.007 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -0.233 4.378 -2.774 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -0.362 5.720 -2.399 0.00 0.00 +0.120 A ATOM 36 C LIG 1 -1.068 6.044 -1.239 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -1.642 5.030 -0.464 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 0.252 6.604 -3.240 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 0.043 7.989 -2.984 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 12 29 BRANCH 4 40 ATOM 40 N LIG 1 2.619 -2.291 1.722 0.00 0.00 -0.216 N ATOM 41 H LIG 1 2.866 -2.332 2.713 0.00 0.00 +0.174 HD BRANCH 40 42 ATOM 42 S LIG 1 3.793 -2.888 0.675 0.00 0.00 +0.072 S ATOM 43 O LIG 1 3.174 -3.287 -0.569 0.00 0.00 -0.150 OA ATOM 44 O LIG 1 4.572 -3.826 1.458 0.00 0.00 -0.150 OA BRANCH 42 45 ATOM 45 C LIG 1 4.818 -1.476 0.346 0.00 0.00 +0.109 A ATOM 46 C LIG 1 4.468 -0.579 -0.667 0.00 0.00 +0.032 A ATOM 47 C LIG 1 5.269 0.542 -0.907 0.00 0.00 +0.047 A ATOM 48 C LIG 1 6.428 0.753 -0.153 0.00 0.00 +0.120 A ATOM 49 C LIG 1 6.791 -0.175 0.828 0.00 0.00 +0.047 A ATOM 50 C LIG 1 5.994 -1.293 1.081 0.00 0.00 +0.032 A BRANCH 48 51 ATOM 51 O LIG 1 7.290 1.808 -0.282 0.00 0.00 -0.495 OA ATOM 52 C LIG 1 6.866 2.882 -1.115 0.00 0.00 +0.277 C ENDBRANCH 48 51 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 11