REMARK Name = BDB007137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.580 0.939 1.949 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.278 0.359 0.767 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.732 0.207 -0.543 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.713 -0.376 -1.347 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.475 -0.665 -2.704 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.222 -0.357 -3.243 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.777 0.215 -2.456 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.842 -0.547 -0.557 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.526 0.514 -1.109 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.561 -0.169 0.746 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.519 -0.313 1.878 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.093 0.511 -3.088 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.188 0.464 -2.255 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.088 0.100 -1.319 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.164 0.748 -4.288 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.538 0.691 -2.743 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.071 -0.527 -3.504 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.423 1.099 -1.576 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.898 0.161 -0.637 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.691 0.540 0.462 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -6.989 1.909 0.600 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.517 2.853 -0.313 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.736 2.451 -1.392 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -7.222 -0.471 1.493 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -6.825 -1.935 1.198 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.766 -0.417 1.526 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -6.672 -0.122 2.893 0.00 0.00 +0.015 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.090 -1.158 -1.026 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 5.311 -0.275 -0.884 0.00 0.00 -0.006 A ATOM 30 C LIG 1 5.508 0.894 -1.636 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 4.386 1.425 -2.833 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 6.665 1.660 -1.466 0.00 0.00 +0.024 A ATOM 33 C LIG 1 7.640 1.269 -0.549 0.00 0.00 +0.047 A ATOM 34 C LIG 1 7.469 0.113 0.207 0.00 0.00 +0.122 A ATOM 35 C LIG 1 6.324 -0.664 0.021 0.00 0.00 +0.052 A BRANCH 34 36 ATOM 36 O LIG 1 8.499 -0.185 1.052 0.00 0.00 -0.478 OA BRANCH 36 37 ATOM 37 C LIG 1 8.188 -0.912 2.244 0.00 0.00 +0.278 C ATOM 38 C LIG 1 8.656 -2.353 2.070 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 8.920 -0.265 3.418 0.00 0.00 +0.346 C ATOM 40 O LIG 1 9.533 -0.839 4.306 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 8.791 1.079 3.455 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 9.307 1.351 4.242 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10