REMARK Name = BDB054716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.031 1.358 0.512 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.764 0.152 -0.023 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.439 -0.646 -1.109 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.728 -0.490 -2.018 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -1.312 -1.694 -1.347 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -2.292 -1.710 -0.464 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.210 -0.441 0.694 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -3.376 -2.716 -0.462 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.410 -3.675 -1.489 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.409 -4.654 -1.542 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.411 -4.699 -0.566 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.382 -3.756 0.469 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -4.380 -2.776 0.518 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -6.476 -5.768 -0.607 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -6.815 -6.135 -1.875 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.087 -6.910 0.022 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.639 -5.388 -0.008 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.644 1.032 2.199 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 5.550 0.019 0.562 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.222 -0.523 1.014 0.00 0.00 -0.008 A ATOM 21 C LIG 1 3.995 -1.909 1.096 0.00 0.00 +0.124 A ATOM 22 C LIG 1 2.752 -2.379 1.530 0.00 0.00 +0.047 A ATOM 23 C LIG 1 1.737 -1.481 1.875 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.949 -0.106 1.781 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.193 0.369 1.361 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 5.050 -2.705 0.735 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 4.844 -4.121 0.772 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 6.124 -4.805 0.321 0.00 0.00 +0.343 C ATOM 29 O LIG 1 6.253 -6.016 0.223 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 7.126 -3.937 0.035 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 6.809 -3.018 0.180 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.891 2.635 0.556 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 -1.344 3.088 -0.843 0.00 0.00 +0.006 C BRANCH 33 34 ATOM 34 C LIG 1 -2.170 4.380 -0.813 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 -1.368 5.599 -0.432 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -0.463 6.166 -1.339 0.00 0.00 +0.003 A ATOM 37 C LIG 1 0.288 7.288 -0.983 0.00 0.00 +0.000 A ATOM 38 C LIG 1 0.142 7.853 0.282 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.757 7.298 1.192 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.509 6.177 0.837 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 13