REMARK Name = BDB030420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.824 -1.365 1.399 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.030 -0.041 1.780 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.019 0.711 2.147 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.306 0.521 1.784 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.425 1.786 2.218 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.439 -0.213 1.392 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.238 -1.578 1.059 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.940 -2.130 1.036 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.403 -2.446 0.707 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -5.469 -1.976 0.330 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -4.270 -3.798 0.875 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.570 -4.199 1.482 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -5.123 -4.332 0.756 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.736 0.358 1.368 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.469 -0.335 1.159 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.200 1.646 1.014 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.529 1.989 1.327 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.322 1.080 1.917 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.061 3.244 1.042 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.253 4.196 0.431 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.018 6.077 -0.005 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.932 3.891 0.107 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.411 2.623 0.400 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.569 -1.942 1.351 0.00 0.00 +0.073 C BRANCH 24 27 ATOM 25 C LIG 1 2.340 -0.561 -1.735 0.00 0.00 +0.048 A ATOM 26 C LIG 1 1.772 -0.651 -0.462 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.201 -1.855 -0.018 0.00 0.00 -0.041 A ATOM 28 C LIG 1 1.202 -2.963 -0.876 0.00 0.00 +0.004 A ATOM 29 C LIG 1 1.762 -2.868 -2.150 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.328 -1.668 -2.580 0.00 0.00 +0.024 A BRANCH 25 31 ATOM 31 N LIG 1 2.916 0.675 -2.139 0.00 0.00 -0.221 N ATOM 32 H LIG 1 2.598 1.523 -1.669 0.00 0.00 +0.173 HD BRANCH 31 33 ATOM 33 S LIG 1 4.548 0.759 -2.558 0.00 0.00 +0.045 S ATOM 34 O LIG 1 4.821 -0.200 -3.607 0.00 0.00 -0.155 OA ATOM 35 O LIG 1 4.811 2.170 -2.741 0.00 0.00 -0.155 OA BRANCH 33 36 ATOM 36 C LIG 1 5.350 0.207 -1.054 0.00 0.00 +0.216 C BRANCH 36 37 ATOM 37 C LIG 1 6.862 0.264 -1.197 0.00 0.00 +0.184 C BRANCH 37 39 ATOM 38 C LIG 1 7.631 1.580 0.635 0.00 0.00 +0.194 C ATOM 39 O LIG 1 7.386 1.521 -0.764 0.00 0.00 -0.381 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10