REMARK Name = BDB026617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.492 -0.454 0.269 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.077 0.274 1.421 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -0.293 0.640 1.562 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.676 1.371 2.713 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.238 1.731 3.703 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.567 1.374 3.567 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.207 0.264 0.541 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.775 -0.434 -0.588 0.00 0.00 +0.025 A ATOM 9 C LIG 1 1.978 0.657 2.443 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.559 -0.790 -0.723 0.00 0.00 +0.006 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.932 -0.874 0.032 0.00 0.00 +0.040 C BRANCH 11 12 ATOM 12 C LIG 1 3.758 0.253 -0.597 0.00 0.00 +0.040 C BRANCH 12 16 ATOM 13 C LIG 1 7.858 -0.982 -1.202 0.00 0.00 +0.120 A ATOM 14 C LIG 1 7.476 -0.371 -0.008 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.150 0.033 0.185 0.00 0.00 +0.007 A ATOM 16 C LIG 1 5.191 -0.164 -0.816 0.00 0.00 -0.047 A ATOM 17 C LIG 1 5.577 -0.782 -2.010 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.901 -1.185 -2.199 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 10.123 -1.241 -0.532 0.00 0.00 +0.277 C ATOM 20 O LIG 1 9.114 -1.423 -1.516 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 N LIG 1 -2.608 0.593 0.557 0.00 0.00 -0.192 N BRANCH 21 22 ATOM 22 S LIG 1 -3.607 -0.315 1.577 0.00 0.00 +0.075 S ATOM 23 O LIG 1 -3.904 0.505 2.736 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -3.097 -1.661 1.715 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -5.106 -0.435 0.624 0.00 0.00 +0.109 A ATOM 26 C LIG 1 -5.084 -1.118 -0.594 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -6.249 -1.204 -1.362 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -7.434 -0.620 -0.908 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -7.446 0.046 0.323 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -6.287 0.142 1.095 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 -8.636 -0.630 -1.560 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -8.671 -1.266 -2.832 0.00 0.00 +0.277 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 C LIG 1 -2.992 1.981 0.239 0.00 0.00 +0.251 C BRANCH 33 34 ATOM 34 C LIG 1 -3.396 2.131 -1.218 0.00 0.00 +0.324 C ATOM 35 O LIG 1 -3.371 1.246 -2.062 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.801 3.390 -1.528 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -3.783 4.028 -0.789 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 7 21 TORSDOF 11