REMARK Name = BDB026606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.884 1.300 0.561 0.00 0.00 +0.077 A ATOM 2 C LIG 1 0.848 2.636 0.089 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -0.396 3.315 0.101 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.454 4.656 -0.349 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.678 5.314 -0.825 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.893 4.649 -0.858 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.521 2.607 0.576 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.489 1.347 1.050 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 1.978 3.331 -0.406 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.297 0.723 1.021 0.00 0.00 +0.138 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.059 0.465 0.564 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.508 -0.173 -0.946 0.00 0.00 +0.075 S ATOM 13 O LIG 1 1.322 -0.365 -1.754 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.638 0.592 -1.430 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.018 -4.343 0.163 0.00 0.00 +0.120 A ATOM 16 C LIG 1 4.931 -3.328 -0.135 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.475 -2.050 -0.476 0.00 0.00 +0.032 A ATOM 18 C LIG 1 3.102 -1.789 -0.504 0.00 0.00 +0.109 A ATOM 19 C LIG 1 2.180 -2.802 -0.229 0.00 0.00 +0.032 A ATOM 20 C LIG 1 2.646 -4.075 0.107 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 5.715 -5.946 0.620 0.00 0.00 +0.277 C ATOM 22 O LIG 1 4.332 -5.628 0.508 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 3.136 0.777 1.557 0.00 0.00 +0.244 C BRANCH 23 24 ATOM 24 C LIG 1 3.002 -0.037 2.841 0.00 0.00 +0.407 C ATOM 25 F LIG 1 3.978 0.297 3.718 0.00 0.00 -0.169 F ATOM 26 F LIG 1 3.105 -1.362 2.603 0.00 0.00 -0.169 F ATOM 27 F LIG 1 1.815 0.184 3.448 0.00 0.00 -0.169 F ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 -2.840 3.144 0.522 0.00 0.00 -0.175 N BRANCH 28 29 ATOM 29 S LIG 1 -3.657 2.932 -0.948 0.00 0.00 +0.076 S ATOM 30 O LIG 1 -5.028 3.361 -0.751 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -2.869 3.555 -1.994 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -3.671 1.189 -1.315 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -4.828 0.435 -1.120 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -4.848 -0.921 -1.470 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -3.724 -1.519 -2.044 0.00 0.00 +0.120 A ATOM 36 C LIG 1 -2.585 -0.746 -2.281 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -2.558 0.607 -1.934 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 -3.620 -2.827 -2.429 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -4.736 -3.668 -2.162 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.616 3.108 1.773 0.00 0.00 +0.253 C BRANCH 40 41 ATOM 41 C LIG 1 -4.084 1.777 2.290 0.00 0.00 +0.324 C ATOM 42 O LIG 1 -4.877 1.016 1.760 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.561 1.462 3.495 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 -3.905 0.561 3.667 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 13