REMARK Name = BDB040039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.680 -1.430 -0.484 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.072 -0.932 0.673 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.543 -0.450 1.686 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.377 -1.073 0.490 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.394 -0.718 1.357 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.715 -0.950 0.951 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.962 -1.529 -0.319 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.914 -1.885 -1.190 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.614 -1.642 -0.755 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.312 -1.901 -1.442 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.427 -1.147 -0.023 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.030 -1.081 0.197 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.077 -1.506 -0.743 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.550 -2.013 -1.959 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.918 -2.085 -2.222 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.837 -1.658 -1.267 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.481 -0.645 1.081 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.781 -1.466 1.285 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.611 -1.432 2.727 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.219 -1.066 2.550 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.744 0.865 0.993 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.585 1.511 1.325 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 4.234 2.636 -1.106 0.00 0.00 +0.151 C ATOM 24 N LIG 1 5.542 2.056 -1.253 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.234 1.287 -0.352 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.393 0.956 -0.892 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.454 1.502 -2.150 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.339 2.161 -2.351 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.178 -2.493 -2.541 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.588 -3.712 -2.678 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.497 -2.678 -2.814 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.685 -1.728 -3.553 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.873 -0.567 1.850 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.658 0.530 1.272 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -4.992 1.841 1.484 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -6.347 2.405 1.927 0.00 0.00 +0.158 C ATOM 37 C LIG 1 -6.738 0.947 2.198 0.00 0.00 +0.112 C BRANCH 36 38 ATOM 38 S LIG 1 -7.293 3.260 0.683 0.00 0.00 -0.029 S ATOM 39 O LIG 1 -8.664 3.377 1.152 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -6.567 4.459 0.300 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -7.332 2.212 -0.746 0.00 0.00 +0.194 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8