REMARK Name = BDB039243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.061 -3.216 -0.263 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.532 -1.939 -0.313 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.086 -1.726 -0.326 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.659 -0.288 -0.166 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.597 0.761 -0.045 0.00 0.00 -0.039 A ATOM 6 C LIG 1 4.171 2.084 0.126 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.813 2.418 0.155 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.889 1.376 0.014 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.506 1.319 -0.019 0.00 0.00 -0.319 N ATOM 10 C LIG 1 0.136 -0.014 -0.130 0.00 0.00 +0.142 A ATOM 11 N LIG 1 1.206 -0.775 -0.248 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 6.072 0.444 -0.044 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.291 0.053 -0.140 0.00 0.00 +0.095 A ATOM 14 C LIG 1 6.367 -0.851 -0.795 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.247 -3.475 -0.438 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.233 -0.533 -0.161 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -1.642 -1.329 -1.234 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -2.943 -1.841 -1.296 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.873 -1.577 -0.279 0.00 0.00 -0.031 A ATOM 20 C LIG 1 -3.441 -0.798 0.812 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.139 -0.290 0.875 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 -5.312 -2.121 -0.304 0.00 0.00 +0.087 C ATOM 23 C LIG 1 -5.468 -3.163 0.825 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -5.711 -2.820 -1.622 0.00 0.00 +0.027 C BRANCH 22 25 ATOM 25 C LIG 1 -6.320 -0.986 -0.076 0.00 0.00 +0.315 C ATOM 26 O LIG 1 -7.021 -0.816 0.910 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.378 -0.100 -1.093 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -7.017 0.575 -0.782 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 30 ATOM 29 C LIG 1 5.623 -5.494 0.069 0.00 0.00 +0.282 C ATOM 30 O LIG 1 5.117 -4.161 0.002 0.00 0.00 -0.454 OA ENDBRANCH 1 30 BRANCH 9 31 ATOM 31 C LIG 1 -0.411 2.461 0.031 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -0.193 3.433 -1.135 0.00 0.00 +0.033 C BRANCH 31 33 ATOM 33 C LIG 1 -0.354 3.143 1.403 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 N LIG 1 -1.506 3.991 1.651 0.00 0.00 -0.268 N ATOM 35 N LIG 1 -2.709 3.424 1.864 0.00 0.00 -0.178 NA ATOM 36 C LIG 1 -3.515 4.472 2.067 0.00 0.00 +0.154 A ATOM 37 C LIG 1 -2.828 5.695 1.981 0.00 0.00 +0.078 A ATOM 38 CL LIG 1 -3.487 7.239 2.173 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 -1.526 5.353 1.713 0.00 0.00 +0.128 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8