REMARK Name = BDB000510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.175 0.109 -1.244 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.022 -0.138 -1.218 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -3.249 -0.626 -2.285 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -1.848 -0.533 -2.272 0.00 0.00 +0.162 A ATOM 5 C LIG 1 -1.194 0.069 -1.179 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -1.953 0.552 -0.113 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -3.348 0.452 -0.138 0.00 0.00 +0.014 A BRANCH 2 11 ATOM 8 C LIG 1 -7.574 0.147 -0.466 0.00 0.00 +0.226 A ATOM 9 C LIG 1 -7.865 -0.660 -1.546 0.00 0.00 +0.053 A ATOM 10 S LIG 1 -6.411 -1.116 -2.325 0.00 0.00 -0.068 S ATOM 11 C LIG 1 -5.499 -0.208 -1.177 0.00 0.00 +0.113 A ATOM 12 N LIG 1 -6.233 0.395 -0.261 0.00 0.00 -0.205 NA BRANCH 9 13 ATOM 13 C LIG 1 -9.193 -1.129 -2.048 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -9.836 -0.108 -2.975 0.00 0.00 +0.009 C ENDBRANCH 9 13 BRANCH 8 15 ATOM 15 O LIG 1 -8.581 0.625 0.304 0.00 0.00 -0.476 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.760 0.637 2.591 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -8.136 1.462 1.371 0.00 0.00 +0.227 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 2 11 BRANCH 4 18 ATOM 18 O LIG 1 -1.032 -0.989 -3.279 0.00 0.00 -0.491 OA ATOM 19 C LIG 1 -1.637 -1.665 -4.372 0.00 0.00 +0.277 C ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 0.898 0.907 -0.307 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.314 0.061 0.895 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.010 0.891 1.968 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.123 1.614 1.447 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.345 1.002 1.396 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.376 1.821 0.926 0.00 0.00 +0.049 A ATOM 26 C LIG 1 6.660 1.306 0.835 0.00 0.00 -0.040 A ATOM 27 C LIG 1 7.884 2.000 0.329 0.00 0.00 +0.036 C ATOM 28 C LIG 1 8.982 1.092 0.895 0.00 0.00 +0.013 C ATOM 29 C LIG 1 8.390 -0.336 0.945 0.00 0.00 +0.030 C ATOM 30 C LIG 1 6.938 -0.018 1.192 0.00 0.00 -0.040 A ATOM 31 C LIG 1 5.922 -0.844 1.641 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.623 -0.327 1.748 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 9.088 -1.184 2.003 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 8.870 -2.659 1.783 0.00 0.00 +0.305 C ATOM 35 O LIG 1 8.141 -3.355 2.473 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 9.575 -3.161 0.745 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 10.135 -2.510 0.283 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14