REMARK Name = BDB058958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.284 -0.650 0.201 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.733 0.613 -0.122 0.00 0.00 +0.190 A ATOM 3 O LIG 1 -3.065 0.560 -0.397 0.00 0.00 -0.352 OA ATOM 4 N LIG 1 -3.512 -0.743 -0.306 0.00 0.00 -0.076 NA ATOM 5 C LIG 1 -2.445 -1.472 0.046 0.00 0.00 +0.138 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -2.566 -2.916 0.213 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.721 -3.753 -0.916 0.00 0.00 +0.066 A ATOM 8 C LIG 1 -2.852 -5.144 -0.725 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.819 -5.698 0.553 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.660 -4.873 1.662 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.538 -3.490 1.498 0.00 0.00 +0.051 A ATOM 12 CL LIG 1 -2.362 -2.543 2.935 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 C LIG 1 -2.758 -3.200 -2.324 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.932 -2.592 -2.634 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -1.767 -2.298 -2.568 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.590 -4.170 -3.271 0.00 0.00 -0.166 F ENDBRANCH 7 13 ENDBRANCH 5 6 BRANCH 2 17 ATOM 17 C LIG 1 -1.126 1.916 -0.302 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.540 3.007 0.473 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -0.963 4.265 0.285 0.00 0.00 +0.001 A ATOM 20 C LIG 1 0.023 4.443 -0.684 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.436 3.365 -1.465 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.134 2.105 -1.273 0.00 0.00 +0.012 A ENDBRANCH 2 17 BRANCH 1 23 ATOM 23 N LIG 1 0.007 -1.091 0.558 0.00 0.00 -0.210 N ATOM 24 H LIG 1 0.135 -2.102 0.629 0.00 0.00 +0.174 HD BRANCH 23 25 ATOM 25 S LIG 1 0.810 -0.400 1.889 0.00 0.00 +0.073 S ATOM 26 O LIG 1 1.479 -1.502 2.547 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.093 0.474 2.603 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 4.069 2.120 -0.076 0.00 0.00 +0.059 A ATOM 29 C LIG 1 3.936 0.762 -0.401 0.00 0.00 +0.017 A ATOM 30 C LIG 1 2.942 -0.012 0.202 0.00 0.00 +0.029 A ATOM 31 C LIG 1 2.074 0.581 1.125 0.00 0.00 +0.109 A ATOM 32 C LIG 1 2.205 1.931 1.463 0.00 0.00 +0.029 A ATOM 33 C LIG 1 3.204 2.700 0.861 0.00 0.00 +0.017 A BRANCH 28 35 ATOM 34 O LIG 1 5.915 2.469 -1.579 0.00 0.00 -0.245 OA ATOM 35 C LIG 1 5.135 2.901 -0.751 0.00 0.00 +0.337 C BRANCH 35 36 ATOM 36 O LIG 1 5.170 4.186 -0.358 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 5.913 4.570 -0.870 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 25 31 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8