REMARK Name = BDB052049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 -0.356 -0.489 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.954 -1.636 -0.690 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.637 -2.729 -0.904 0.00 0.00 -0.060 S ATOM 4 C LIG 1 0.467 -1.444 -0.687 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -0.062 -0.264 -0.471 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.733 3.196 0.183 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.104 2.305 -0.827 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.366 1.141 -1.061 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.247 0.846 -0.276 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.869 1.750 0.726 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.608 2.916 0.958 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.197 5.238 1.309 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.542 4.292 0.304 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.323 -2.156 -0.697 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.158 -1.962 0.412 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.475 -2.439 0.412 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.974 -3.119 -0.699 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -5.145 -3.316 -1.805 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.831 -2.840 -1.808 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -7.234 -3.632 -0.830 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -8.118 -3.454 0.270 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 2.198 -1.684 -0.748 0.00 0.00 -0.094 S BRANCH 22 23 ATOM 23 C LIG 1 2.772 0.004 -0.400 0.00 0.00 +0.113 C BRANCH 23 24 ATOM 24 C LIG 1 4.281 0.081 -0.389 0.00 0.00 -0.019 A ATOM 25 C LIG 1 5.049 -0.164 0.761 0.00 0.00 +0.048 A ATOM 26 CL LIG 1 4.318 -0.549 2.280 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 6.450 -0.100 0.720 0.00 0.00 +0.066 A ATOM 28 C LIG 1 7.103 0.193 -0.476 0.00 0.00 +0.123 A ATOM 29 C LIG 1 6.349 0.444 -1.622 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.955 0.382 -1.584 0.00 0.00 +0.009 A BRANCH 28 31 ATOM 31 O LIG 1 8.456 0.305 -0.646 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 9.300 -0.302 0.334 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 9.685 0.673 1.437 0.00 0.00 +0.343 C ATOM 34 O LIG 1 10.212 0.342 2.488 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 9.411 1.964 1.130 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.979 2.025 0.251 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11