REMARK Name = BDB058722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.523 0.516 -0.299 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.639 2.148 -0.234 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.912 1.028 -0.663 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -3.736 0.384 -1.672 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.957 1.046 -1.722 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -6.000 0.679 -2.583 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.779 -0.408 -3.432 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.573 -1.099 -3.418 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -7.026 -0.897 -4.515 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.548 -0.714 -2.544 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.898 2.044 -0.792 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -5.648 2.692 -0.593 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.310 3.280 0.606 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.209 3.796 0.741 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.456 3.749 1.184 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -3.909 4.374 3.461 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.295 4.861 2.077 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.478 -0.960 0.234 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -0.222 -1.331 0.707 0.00 0.00 -0.309 N ATOM 20 H LIG 1 0.389 -0.556 0.934 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -2.391 -1.771 0.104 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 0.097 -2.624 1.325 0.00 0.00 +0.026 C ATOM 23 C LIG 1 1.593 -2.614 1.690 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.145 -3.788 0.350 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.721 -2.828 2.608 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 -0.730 1.413 0.551 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -1.025 1.546 1.893 0.00 0.00 +0.329 C ATOM 28 O LIG 1 -1.881 0.921 2.504 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.266 2.275 -0.072 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 1.583 1.554 -0.232 0.00 0.00 -0.030 A ATOM 31 C LIG 1 1.924 0.941 -1.445 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.116 0.218 -1.573 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.984 0.100 -0.488 0.00 0.00 +0.121 A ATOM 34 C LIG 1 3.653 0.718 0.719 0.00 0.00 +0.046 A ATOM 35 C LIG 1 2.464 1.438 0.851 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 5.168 -0.582 -0.471 0.00 0.00 -0.487 OA BRANCH 36 37 ATOM 37 C LIG 1 5.535 -1.286 -1.657 0.00 0.00 +0.265 C BRANCH 37 38 ATOM 38 C LIG 1 6.830 -2.017 -1.445 0.00 0.00 -0.003 A ATOM 39 C LIG 1 8.082 -1.502 -1.729 0.00 0.00 +0.052 A ATOM 40 S LIG 1 9.346 -2.597 -1.373 0.00 0.00 -0.105 S ATOM 41 C LIG 1 8.241 -3.776 -0.818 0.00 0.00 +0.045 A ATOM 42 C LIG 1 6.937 -3.342 -0.907 0.00 0.00 +0.014 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 12