REMARK Name = BDB039188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.033 2.241 0.963 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.314 1.060 0.901 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.873 1.079 0.657 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.267 -0.273 0.369 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.026 -1.463 0.447 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.435 -2.707 0.174 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.084 -2.818 -0.174 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.341 -1.632 -0.253 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.031 -1.339 -0.598 0.00 0.00 -0.316 N ATOM 10 C LIG 1 -0.187 0.008 -0.358 0.00 0.00 +0.115 A ATOM 11 N LIG 1 0.955 0.600 -0.050 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.501 -1.390 0.766 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.901 -0.390 0.033 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.857 -0.124 1.543 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.194 2.317 1.351 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.507 0.734 -0.404 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.529 1.757 -1.549 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.854 2.526 -1.586 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.171 3.190 -0.242 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.097 2.207 0.924 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.764 1.457 0.935 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -4.511 3.901 -0.283 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.637 5.114 -0.192 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.581 3.089 -0.445 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.375 2.139 -0.544 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 9 26 ATOM 26 C LIG 1 -0.948 -2.353 -1.095 0.00 0.00 +0.097 C ATOM 27 C LIG 1 -1.822 -1.854 -2.286 0.00 0.00 +0.191 C ATOM 28 O LIG 1 -1.553 -3.083 -3.021 0.00 0.00 -0.375 OA ATOM 29 C LIG 1 -0.332 -3.233 -2.239 0.00 0.00 +0.191 C BRANCH 26 30 ATOM 30 C LIG 1 -1.512 -3.216 0.039 0.00 0.00 +0.068 C BRANCH 30 31 ATOM 31 C LIG 1 -2.866 -2.750 0.526 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.973 -1.934 1.662 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.228 -1.494 2.105 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.384 -1.860 1.414 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.289 -2.696 0.290 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.040 -3.155 -0.143 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 9 26 BRANCH 1 38 ATOM 37 C LIG 1 5.996 4.560 0.594 0.00 0.00 +0.282 C ATOM 38 O LIG 1 5.305 3.315 0.548 0.00 0.00 -0.454 OA ENDBRANCH 1 38 TORSDOF 7