REMARK Name = BDB052095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.201 -0.167 -0.900 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.080 0.704 0.176 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.417 1.097 0.398 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.001 0.102 -0.938 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -1.012 -0.475 -1.548 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.861 -1.805 -2.390 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -5.602 -1.814 -1.019 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.404 -1.284 -0.523 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.455 -0.729 -1.390 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.711 -0.741 -2.767 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.907 -1.270 -3.259 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.996 -2.824 -2.157 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.985 -2.287 -3.001 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.082 1.323 1.047 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.035 1.149 2.437 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.004 1.730 3.260 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.037 2.503 2.709 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -5.088 2.671 1.318 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -4.118 2.090 0.496 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.095 3.108 3.599 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.711 4.189 3.046 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.087 2.223 3.895 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -5.603 3.533 4.796 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.435 -0.032 -1.358 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.087 -0.863 -0.389 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.452 -0.694 -0.397 0.00 0.00 +0.129 A ATOM 27 C LIG 1 4.093 -0.320 0.802 0.00 0.00 +0.027 A ATOM 28 C LIG 1 5.501 -0.151 0.803 0.00 0.00 +0.027 A ATOM 29 C LIG 1 6.127 0.243 2.007 0.00 0.00 +0.012 A ATOM 30 C LIG 1 5.399 0.462 3.176 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.022 0.288 3.172 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.232 -0.385 -0.391 0.00 0.00 +0.129 A ATOM 33 C LIG 1 5.569 -0.786 -1.555 0.00 0.00 +0.050 A ATOM 34 C LIG 1 3.377 -0.099 1.998 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.185 -0.947 -1.556 0.00 0.00 +0.050 A BRANCH 32 36 ATOM 36 O LIG 1 7.591 -0.195 -0.309 0.00 0.00 -0.480 OA BRANCH 36 37 ATOM 37 C LIG 1 8.377 -0.478 -1.460 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.842 -0.224 -1.161 0.00 0.00 +0.343 C ATOM 39 O LIG 1 10.345 0.159 -0.117 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.627 -0.472 -2.233 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 11.530 -0.267 -1.908 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11