REMARK Name = BDB052040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.416 0.239 0.804 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.150 1.849 0.268 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.554 1.590 0.317 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.804 0.304 0.780 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.327 -0.460 1.042 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.451 2.654 -0.144 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.426 3.926 0.438 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.298 4.925 -0.006 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.211 4.674 -1.034 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.241 3.409 -1.618 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.366 2.408 -1.176 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -4.000 5.739 -1.361 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.966 5.559 -2.382 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.380 5.245 -3.558 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.642 6.718 -2.547 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.855 4.599 -2.049 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.124 -0.284 0.973 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -3.164 0.408 1.594 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -4.423 -0.192 1.756 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -4.690 -1.500 1.323 0.00 0.00 +0.030 A ATOM 21 C LIG 1 -3.623 -2.182 0.720 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -2.361 -1.593 0.550 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 N LIG 1 -5.926 -2.080 1.482 0.00 0.00 -0.330 N ATOM 24 C LIG 1 -7.102 -1.384 1.997 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -8.249 -2.355 1.725 0.00 0.00 +0.020 C ATOM 26 C LIG 1 -7.582 -3.713 1.849 0.00 0.00 +0.020 C ATOM 27 C LIG 1 -6.213 -3.486 1.211 0.00 0.00 +0.105 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 28 ATOM 28 C LIG 1 2.812 -0.273 1.004 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 3.421 -0.368 -0.285 0.00 0.00 -0.485 OA BRANCH 29 35 ATOM 30 C LIG 1 7.162 -1.306 -3.210 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.593 -1.266 -1.823 0.00 0.00 -0.005 A ATOM 32 C LIG 1 7.359 -1.625 -0.709 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.805 -1.621 0.571 0.00 0.00 +0.049 A ATOM 34 C LIG 1 5.486 -1.205 0.763 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.717 -0.803 -0.329 0.00 0.00 +0.122 A ATOM 36 C LIG 1 5.274 -0.839 -1.613 0.00 0.00 +0.052 A BRANCH 32 37 ATOM 37 O LIG 1 8.652 -2.048 -0.872 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 9.570 -0.974 -0.688 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 10.198 -0.900 0.703 0.00 0.00 +0.343 C ATOM 40 O LIG 1 9.983 -1.670 1.627 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 11.061 0.142 0.833 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 11.156 0.692 0.032 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 12