REMARK Name = BDB064350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.115 0.184 0.953 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.262 1.289 0.007 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.869 1.408 -1.053 0.00 0.00 +0.059 C ATOM 4 C LIG 1 -1.854 0.237 -0.740 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.377 -0.468 -1.976 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.747 -0.704 -1.831 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -4.461 -1.394 -2.793 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.788 -1.812 -3.941 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.417 -1.566 -4.104 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.648 -2.658 -5.170 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -4.251 -0.300 -0.574 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -5.181 0.106 -0.658 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -1.698 -0.897 -3.110 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.215 0.633 -0.086 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -0.972 -0.711 0.130 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -1.489 2.785 -1.237 0.00 0.00 -0.038 A ATOM 17 C LIG 1 -1.641 3.712 -0.195 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -2.241 4.960 -0.406 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -2.702 5.293 -1.677 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -2.566 4.383 -2.726 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -1.968 3.142 -2.508 0.00 0.00 +0.004 A BRANCH 18 22 ATOM 22 O LIG 1 -2.319 5.747 0.711 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -2.873 7.046 0.541 0.00 0.00 +0.277 C ENDBRANCH 18 22 ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.624 0.943 -0.665 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.405 0.122 0.125 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.938 -0.229 0.963 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.952 1.418 -1.749 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.694 -0.388 -0.119 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.232 -1.269 0.846 0.00 0.00 +0.142 A ATOM 30 C LIG 1 5.511 -1.805 0.665 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.250 -1.462 -0.473 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.713 -0.613 -1.441 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.440 -0.070 -1.258 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 3.425 -1.526 1.929 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 3.845 -2.541 2.833 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.605 -2.013 -0.688 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.975 -2.487 -1.746 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.387 -1.899 0.406 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.016 -1.334 1.111 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 41 ATOM 40 C LIG 1 0.347 1.252 3.131 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -0.722 0.720 2.178 0.00 0.00 +0.082 C ENDBRANCH 1 41 BRANCH 15 42 ATOM 42 C LIG 1 -1.700 -1.884 0.838 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -0.833 -3.040 1.430 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -1.794 -4.175 1.848 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -0.046 -2.615 2.677 0.00 0.00 +0.010 C ATOM 46 C LIG 1 0.150 -3.604 0.389 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 10