REMARK Name = BDB026106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.303 -0.559 -0.182 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.380 0.851 -0.284 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.763 1.607 -0.561 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.003 0.977 -0.754 0.00 0.00 +0.038 A ATOM 5 C LIG 1 2.066 -0.418 -0.651 0.00 0.00 +0.134 A ATOM 6 F LIG 1 3.223 -1.074 -0.838 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.934 -1.181 -0.367 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.617 -3.980 -1.568 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.194 -2.976 -0.490 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.232 -3.542 0.893 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -2.433 -4.760 1.039 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.836 -2.462 1.849 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.870 -2.904 3.315 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.468 -1.796 1.514 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.491 -1.271 0.126 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.833 -2.318 -0.867 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.204 1.753 -1.040 0.00 0.00 +0.082 A ATOM 18 N LIG 1 4.451 1.336 -0.603 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 5.375 2.196 -0.995 0.00 0.00 +0.163 A ATOM 20 S LIG 1 4.812 3.543 -1.885 0.00 0.00 -0.071 S ATOM 21 C LIG 1 3.211 2.938 -1.754 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 6.794 2.009 -0.702 0.00 0.00 +0.269 C ATOM 23 N LIG 1 7.041 0.854 0.014 0.00 0.00 -0.309 N ATOM 24 H LIG 1 6.234 0.267 0.207 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 7.693 2.772 -1.049 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 8.360 0.381 0.338 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 8.798 -0.773 -0.514 0.00 0.00 +0.006 C ATOM 28 C LIG 1 7.839 -1.781 -1.104 0.00 0.00 +0.005 C ATOM 29 C LIG 1 8.559 -0.813 -2.004 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.666 1.401 -0.092 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.357 0.677 0.108 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.054 2.711 -0.199 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.358 3.670 -0.509 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.514 2.901 0.042 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.169 2.670 1.320 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.493 2.890 1.421 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -6.294 3.360 0.260 0.00 0.00 +0.252 A ATOM 38 O LIG 1 -7.501 3.526 0.402 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.584 3.576 -0.916 0.00 0.00 -0.318 N ATOM 40 C LIG 1 -6.287 4.064 -2.094 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -4.219 3.353 -1.007 0.00 0.00 +0.102 A BRANCH 35 42 ATOM 42 C LIG 1 -3.350 2.232 2.493 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.941 0.945 2.354 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.244 2.992 2.674 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.048 2.282 3.658 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8