REMARK Name = BDB000496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.683 -0.728 -1.204 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.568 0.381 -1.356 0.00 0.00 -0.492 OA BRANCH 2 6 ATOM 3 C LIG 1 5.549 0.187 -0.035 0.00 0.00 +0.007 A ATOM 4 C LIG 1 4.708 -0.928 0.128 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.373 -0.912 -0.297 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.846 0.227 -0.897 0.00 0.00 +0.121 A ATOM 7 C LIG 1 3.666 1.343 -1.066 0.00 0.00 +0.046 A ATOM 8 C LIG 1 5.001 1.327 -0.642 0.00 0.00 +0.014 A BRANCH 3 13 ATOM 9 C LIG 1 9.499 -1.868 2.072 0.00 0.00 +0.067 C ATOM 10 C LIG 1 8.781 -0.765 1.375 0.00 0.00 +0.060 A ATOM 11 C LIG 1 9.298 0.465 1.005 0.00 0.00 +0.119 A ATOM 12 S LIG 1 8.075 1.383 0.231 0.00 0.00 -0.060 S ATOM 13 C LIG 1 6.947 0.099 0.437 0.00 0.00 +0.109 A ATOM 14 N LIG 1 7.448 -0.958 1.046 0.00 0.00 -0.243 NA BRANCH 11 15 ATOM 15 C LIG 1 10.642 0.963 1.206 0.00 0.00 +0.345 C ATOM 16 O LIG 1 11.551 0.354 1.753 0.00 0.00 -0.244 OA BRANCH 15 17 ATOM 17 O LIG 1 10.830 2.218 0.718 0.00 0.00 -0.477 OA ATOM 18 H LIG 1 10.021 2.578 0.308 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 3 13 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.671 -0.328 -1.776 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 -1.688 -1.454 -1.642 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 -2.933 -1.080 -2.229 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.878 -0.479 -1.443 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -5.124 -0.326 -2.061 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -6.158 0.269 -1.355 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -7.544 0.563 -1.837 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -8.276 0.800 -0.508 0.00 0.00 +0.013 C ATOM 27 C LIG 1 -7.226 1.380 0.464 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -5.969 0.729 -0.048 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -4.734 0.606 0.567 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.688 -0.007 -0.135 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 C LIG 1 -7.555 1.200 1.942 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 -7.616 -0.232 2.400 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -8.532 -1.014 2.213 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.523 -0.611 3.089 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -6.690 -1.555 3.292 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12