REMARK Name = BDB054013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.760 -1.194 -0.499 0.00 0.00 +0.040 A ATOM 2 N LIG 1 -2.793 -0.676 0.255 0.00 0.00 -0.264 N ATOM 3 N LIG 1 -3.910 -1.439 0.201 0.00 0.00 -0.175 NA ATOM 4 C LIG 1 -3.612 -2.382 -0.690 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -2.296 -2.282 -1.162 0.00 0.00 +0.048 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.621 -3.468 -1.140 0.00 0.00 +0.040 C ATOM 7 C LIG 1 -5.421 -4.207 -0.098 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -4.330 -4.917 -0.843 0.00 0.00 +0.010 C ENDBRANCH 4 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.370 -0.652 -0.544 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 0.493 -1.265 0.553 0.00 0.00 +0.103 C BRANCH 10 13 ATOM 11 N LIG 1 2.813 -1.398 -0.226 0.00 0.00 -0.190 N ATOM 12 H LIG 1 2.582 -2.293 -0.649 0.00 0.00 +0.176 HD ATOM 13 C LIG 1 1.871 -0.660 0.501 0.00 0.00 +0.232 C ATOM 14 O LIG 1 2.140 0.393 1.061 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 S LIG 1 4.285 -0.815 -0.727 0.00 0.00 +0.045 S ATOM 16 O LIG 1 4.885 -1.929 -1.432 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 4.064 0.449 -1.390 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 5.169 -0.577 0.815 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 6.665 -0.346 0.616 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 6.994 1.016 0.001 0.00 0.00 +0.001 C BRANCH 20 22 ATOM 21 C LIG 1 8.839 2.600 -0.665 0.00 0.00 +0.004 C ATOM 22 C LIG 1 8.505 1.251 -0.049 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 C LIG 1 -2.780 0.478 1.151 0.00 0.00 +0.180 C BRANCH 23 24 ATOM 24 C LIG 1 -3.858 1.484 0.816 0.00 0.00 -0.008 A ATOM 25 C LIG 1 -3.705 2.469 -0.170 0.00 0.00 +0.046 A ATOM 26 CL LIG 1 -2.248 2.636 -1.079 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -4.742 3.366 -0.452 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -5.959 3.299 0.243 0.00 0.00 +0.056 A ATOM 29 C LIG 1 -6.124 2.305 1.215 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -5.088 1.412 1.497 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 C LIG 1 -7.080 4.252 -0.088 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -7.946 4.440 0.946 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.636 5.494 -0.429 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.834 3.822 -1.136 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 12