REMARK Name = BDB052094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.007 0.621 -0.629 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.993 -0.752 -0.842 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.402 -1.235 -1.296 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.144 0.384 -1.126 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.780 1.255 -0.781 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.383 2.968 0.549 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.140 3.155 1.152 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.043 2.381 0.755 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.174 1.405 -0.242 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.419 1.235 -0.856 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.514 2.008 -0.457 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.443 4.656 1.842 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.531 3.651 0.841 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.035 -1.773 -0.701 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.701 -1.936 0.520 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.707 -2.897 0.662 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.060 -3.723 -0.414 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.399 -3.555 -1.640 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.395 -2.592 -1.780 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.160 -4.746 -0.271 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -7.377 -4.251 -0.628 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -5.965 -5.851 -1.044 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.302 -5.207 1.004 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.580 0.730 -1.392 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.357 0.148 -0.345 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.718 0.282 -0.419 0.00 0.00 +0.124 A ATOM 27 C LIG 1 4.450 -0.406 0.565 0.00 0.00 -0.005 A ATOM 28 C LIG 1 3.743 -1.226 1.611 0.00 0.00 +0.047 C ATOM 29 C LIG 1 5.855 -0.328 0.574 0.00 0.00 +0.052 A ATOM 30 C LIG 1 6.529 0.427 -0.385 0.00 0.00 +0.122 A ATOM 31 C LIG 1 5.793 1.108 -1.354 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.397 1.040 -1.374 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.883 0.583 -0.486 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.687 -0.083 0.481 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 10.155 0.198 0.224 0.00 0.00 +0.343 C ATOM 36 O LIG 1 10.652 0.879 -0.657 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.952 -0.419 1.126 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 11.857 -0.158 0.849 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11