REMARK Name = BDB055422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.207 0.145 1.622 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.364 0.669 0.410 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.691 0.351 0.106 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -2.287 0.769 -1.095 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -1.506 1.520 -1.989 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.176 1.833 -1.698 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.397 1.402 -0.503 0.00 0.00 +0.025 A BRANCH 4 8 ATOM 8 C LIG 1 -3.682 0.414 -1.411 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -4.134 -0.910 -1.292 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.459 -1.252 -1.585 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -6.368 -0.277 -2.013 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.927 1.049 -2.128 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -4.602 1.387 -1.832 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 C LIG 1 -7.805 -0.631 -2.305 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -8.631 -0.352 -1.258 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.991 -1.951 -2.588 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -8.311 0.050 -3.372 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.695 -1.497 1.580 0.00 0.00 +0.075 S ATOM 19 O LIG 1 1.203 -1.853 2.892 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -0.340 -2.296 0.956 0.00 0.00 -0.150 OA BRANCH 18 26 ATOM 21 C LIG 1 2.736 -1.795 -3.262 0.00 0.00 +0.047 C ATOM 22 C LIG 1 2.975 -1.642 -1.784 0.00 0.00 -0.007 A ATOM 23 C LIG 1 4.282 -1.534 -1.271 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.480 -1.406 0.109 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.388 -1.388 0.981 0.00 0.00 +0.032 A ATOM 26 C LIG 1 2.093 -1.486 0.470 0.00 0.00 +0.109 A ATOM 27 C LIG 1 1.883 -1.642 -0.903 0.00 0.00 +0.035 A BRANCH 23 28 ATOM 28 O LIG 1 5.284 -1.549 -2.203 0.00 0.00 -0.481 OA BRANCH 28 29 ATOM 29 C LIG 1 6.610 -1.760 -1.742 0.00 0.00 +0.349 C BRANCH 29 30 ATOM 30 C LIG 1 7.575 -1.902 -2.915 0.00 0.00 +0.343 C ATOM 31 O LIG 1 7.288 -1.780 -4.096 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 8.845 -2.176 -2.518 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 8.965 -2.262 -1.554 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 18 26 ENDBRANCH 1 18 BRANCH 1 34 ATOM 34 C LIG 1 0.991 1.068 2.479 0.00 0.00 +0.132 C BRANCH 34 35 ATOM 35 C LIG 1 0.334 1.204 3.857 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 C LIG 1 -1.086 1.806 3.853 0.00 0.00 -0.016 C ATOM 37 C LIG 1 -1.120 3.225 3.284 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -1.649 1.810 5.277 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 12