REMARK Name = BDB030431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 1.418 -0.597 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.809 1.881 0.008 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.886 3.163 0.398 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.894 1.034 0.231 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.964 1.540 0.864 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.859 -0.319 -0.146 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.674 -0.790 -0.762 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.423 0.070 -0.971 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.564 -2.221 -1.168 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.202 -3.099 -0.597 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.248 -2.522 -2.227 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.206 -3.478 -2.560 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.564 -1.823 -2.885 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -2.962 -1.186 0.042 0.00 0.00 -0.312 N ATOM 15 H LIG 1 -2.690 -2.176 0.015 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.351 -1.002 -0.103 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.206 -1.986 0.424 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -6.616 -1.865 0.352 0.00 0.00 -0.009 A ATOM 19 C LIG 1 -7.148 -0.726 -0.253 0.00 0.00 +0.019 A ATOM 20 S LIG 1 -8.871 -0.755 -0.248 0.00 0.00 -0.097 S ATOM 21 C LIG 1 -8.916 -2.260 0.553 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -6.315 0.278 -0.777 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -7.655 -2.742 0.815 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.926 0.123 -0.688 0.00 0.00 +0.024 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 25 ATOM 25 C LIG 1 1.538 2.337 -0.791 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 4.368 1.473 1.571 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.524 1.427 0.467 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.678 0.494 -0.486 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.481 2.348 0.381 0.00 0.00 -0.003 A ATOM 30 C LIG 1 2.323 3.259 1.433 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.208 3.209 2.504 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.230 2.330 2.601 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 5.467 0.597 1.749 0.00 0.00 -0.187 N ATOM 34 H LIG 1 5.777 0.714 2.714 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 6.776 0.962 0.767 0.00 0.00 +0.110 S ATOM 36 O LIG 1 7.710 1.702 1.579 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 6.353 1.407 -0.536 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 6.617 -1.580 -0.084 0.00 0.00 +0.129 C ATOM 39 N LIG 1 7.411 -0.577 0.621 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 7.886 -0.883 1.466 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 8