REMARK Name = BDB039236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.865 -2.379 2.446 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.300 -1.277 1.831 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.853 -1.160 1.666 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.412 -0.046 0.748 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.340 0.829 0.135 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.906 1.836 -0.738 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.550 2.031 -1.014 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.636 1.175 -0.389 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.259 1.068 -0.414 0.00 0.00 -0.319 N ATOM 10 C LIG 1 -0.103 0.014 0.410 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.963 -0.527 0.964 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 5.817 0.636 0.378 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.043 0.161 0.474 0.00 0.00 +0.095 A ATOM 14 C LIG 1 6.079 -0.054 1.714 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.045 -2.454 2.773 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.475 -0.417 0.662 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.193 -1.120 -0.321 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -3.530 -1.503 -0.115 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -4.125 -1.153 1.115 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.408 -0.477 2.107 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.084 -0.114 1.883 0.00 0.00 +0.011 A BRANCH 18 22 ATOM 22 C LIG 1 -4.351 -2.262 -1.175 0.00 0.00 +0.087 C ATOM 23 C LIG 1 -5.451 -1.319 -1.715 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.535 -2.744 -2.396 0.00 0.00 +0.027 C BRANCH 22 25 ATOM 25 C LIG 1 -5.022 -3.496 -0.549 0.00 0.00 +0.315 C ATOM 26 O LIG 1 -6.187 -3.590 -0.193 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.181 -4.533 -0.349 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -4.732 -5.209 0.100 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 30 ATOM 29 C LIG 1 5.516 -4.552 3.253 0.00 0.00 +0.282 C ATOM 30 O LIG 1 4.966 -3.381 2.649 0.00 0.00 -0.454 OA ENDBRANCH 1 30 BRANCH 9 31 ATOM 31 C LIG 1 -0.675 1.950 -1.122 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -0.512 1.844 -2.641 0.00 0.00 +0.033 C BRANCH 31 33 ATOM 33 C LIG 1 -0.590 3.382 -0.581 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 N LIG 1 -1.764 4.167 -0.920 0.00 0.00 -0.268 N ATOM 35 N LIG 1 -1.770 4.905 -2.047 0.00 0.00 -0.178 NA ATOM 36 C LIG 1 -2.977 5.483 -2.034 0.00 0.00 +0.154 A ATOM 37 C LIG 1 -3.733 5.109 -0.909 0.00 0.00 +0.078 A ATOM 38 CL LIG 1 -5.298 5.619 -0.528 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 -2.922 4.255 -0.203 0.00 0.00 +0.128 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8