REMARK Name = BDB034937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.709 -3.044 -0.382 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -1.702 -2.095 -1.457 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -0.564 -1.254 -1.639 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.586 -0.297 -2.684 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.671 -0.161 -3.545 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.769 -0.984 -3.388 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.548 -1.403 -0.768 0.00 0.00 +0.071 A ATOM 8 C LIG 1 0.536 -2.353 0.253 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.783 -1.932 -2.363 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.572 -3.165 0.439 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 1.739 -0.590 -0.844 0.00 0.00 -0.104 N ATOM 12 C LIG 1 2.565 -0.723 -1.979 0.00 0.00 +0.425 C ATOM 13 O LIG 1 3.266 0.175 -2.415 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 1.610 0.892 -0.019 0.00 0.00 +0.084 S ATOM 15 O LIG 1 0.979 0.645 1.265 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 1.066 1.890 -0.917 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 3.298 1.322 0.351 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.959 0.653 1.383 0.00 0.00 +0.030 A ATOM 19 C LIG 1 5.271 1.013 1.707 0.00 0.00 +0.025 A ATOM 20 C LIG 1 5.924 2.043 1.014 0.00 0.00 +0.034 A ATOM 21 C LIG 1 5.243 2.712 -0.006 0.00 0.00 +0.025 A ATOM 22 C LIG 1 3.929 2.360 -0.334 0.00 0.00 +0.030 A BRANCH 20 23 ATOM 23 N LIG 1 7.244 2.338 1.408 0.00 0.00 -0.278 N ATOM 24 H LIG 1 7.626 1.778 2.167 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 8.100 3.313 0.887 0.00 0.00 +0.321 C ATOM 26 O LIG 1 7.822 4.090 -0.025 0.00 0.00 -0.266 OA BRANCH 25 27 ATOM 27 C LIG 1 9.474 3.321 1.589 0.00 0.00 +0.470 C ATOM 28 F LIG 1 10.502 3.061 0.738 0.00 0.00 -0.162 F ATOM 29 F LIG 1 9.542 2.369 2.569 0.00 0.00 -0.162 F ATOM 30 F LIG 1 9.750 4.507 2.195 0.00 0.00 -0.162 F ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 31 ATOM 31 O LIG 1 2.592 -1.945 -2.564 0.00 0.00 -0.465 OA ATOM 32 H LIG 1 2.041 -2.590 -2.091 0.00 0.00 +0.297 HD ENDBRANCH 12 31 ENDBRANCH 7 11 BRANCH 1 33 ATOM 33 C LIG 1 -2.927 -3.907 -0.054 0.00 0.00 +0.274 C BRANCH 33 34 ATOM 34 S LIG 1 -3.711 -3.390 1.463 0.00 0.00 +0.014 S ATOM 35 O LIG 1 -2.779 -3.409 2.576 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 -4.987 -4.079 1.570 0.00 0.00 -0.168 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.113 -1.673 1.168 0.00 0.00 +0.090 A ATOM 38 C LIG 1 -3.247 -0.670 1.607 0.00 0.00 +0.029 A ATOM 39 C LIG 1 -3.560 0.672 1.364 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.740 1.017 0.703 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -5.609 -0.002 0.285 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -5.306 -1.346 0.522 0.00 0.00 +0.029 A BRANCH 40 43 ATOM 43 N LIG 1 -5.128 2.341 0.420 0.00 0.00 -0.278 N ATOM 44 H LIG 1 -5.999 2.460 -0.092 0.00 0.00 +0.155 HD ATOM 45 C LIG 1 -4.474 3.524 0.778 0.00 0.00 +0.321 C ATOM 46 O LIG 1 -3.440 3.593 1.439 0.00 0.00 -0.266 OA BRANCH 45 47 ATOM 47 C LIG 1 -5.205 4.778 0.255 0.00 0.00 +0.470 C ATOM 48 F LIG 1 -6.344 4.444 -0.427 0.00 0.00 -0.162 F ATOM 49 F LIG 1 -5.596 5.616 1.253 0.00 0.00 -0.162 F ATOM 50 F LIG 1 -4.450 5.510 -0.607 0.00 0.00 -0.162 F ENDBRANCH 45 47 ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 52 ATOM 51 O LIG 1 -2.749 -6.098 -1.037 0.00 0.00 -0.248 OA ATOM 52 C LIG 1 -2.656 -5.380 -0.048 0.00 0.00 +0.334 C BRANCH 52 53 ATOM 53 O LIG 1 -2.200 -5.909 1.097 0.00 0.00 -0.479 OA ATOM 54 H LIG 1 -2.083 -6.867 0.918 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 33 52 ENDBRANCH 1 33 TORSDOF 13