REMARK Name = BDB052054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.064 -0.917 0.336 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -2.663 -2.146 0.077 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -1.442 -3.363 0.015 0.00 0.00 -0.060 S ATOM 4 C LIG 1 -0.259 -2.189 0.374 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -0.691 -0.964 0.539 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.011 2.883 0.625 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.382 1.979 -0.373 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.754 0.734 -0.480 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.754 0.366 0.425 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.377 1.281 1.418 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.003 2.530 1.522 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.296 5.056 1.546 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.700 4.063 0.611 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -4.066 -2.534 -0.095 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.500 -3.186 -1.258 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.845 -3.539 -1.423 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -6.775 -3.247 -0.425 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -6.346 -2.599 0.736 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -5.004 -2.245 0.903 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -8.111 -3.535 -0.458 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -8.599 -4.197 -1.618 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 1.443 -2.561 0.512 0.00 0.00 -0.099 S BRANCH 22 23 ATOM 23 C LIG 1 1.635 -2.528 2.317 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 1.544 -1.153 2.984 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 2.588 -0.131 2.521 0.00 0.00 +0.042 C BRANCH 25 26 ATOM 26 C LIG 1 2.021 0.931 1.577 0.00 0.00 +0.229 C BRANCH 26 27 ATOM 27 O LIG 1 3.001 1.943 1.333 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 3.879 1.785 0.298 0.00 0.00 +0.121 A ATOM 29 C LIG 1 3.946 0.699 -0.577 0.00 0.00 +0.052 A ATOM 30 C LIG 1 4.896 0.665 -1.613 0.00 0.00 -0.005 A ATOM 31 C LIG 1 4.937 -0.499 -2.559 0.00 0.00 +0.047 C ATOM 32 C LIG 1 5.801 1.727 -1.733 0.00 0.00 +0.124 A ATOM 33 C LIG 1 5.729 2.826 -0.880 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.774 2.846 0.136 0.00 0.00 +0.049 A BRANCH 32 35 ATOM 35 O LIG 1 6.727 1.721 -2.742 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 7.992 1.265 -2.273 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 9.009 2.371 -1.989 0.00 0.00 +0.343 C ATOM 38 O LIG 1 8.809 3.572 -2.086 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 10.216 1.881 -1.601 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 10.263 0.908 -1.558 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 15