REMARK Name = BDB054160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.095 -1.167 1.084 0.00 0.00 -0.016 A ATOM 2 C LIG 1 0.650 0.160 1.105 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.286 0.625 0.171 0.00 0.00 +0.045 A ATOM 4 CL LIG 1 -0.747 2.287 0.299 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -0.808 -0.234 -0.813 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.361 -1.568 -0.820 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.573 -2.027 0.113 0.00 0.00 +0.009 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.856 0.213 -1.833 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -3.255 -0.397 -1.508 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -4.111 -0.446 -2.784 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -3.451 -1.327 -3.851 0.00 0.00 +0.081 C ATOM 12 N LIG 1 -1.987 -1.334 -3.808 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 -1.620 -1.531 -4.739 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 -1.434 -0.080 -3.299 0.00 0.00 +0.089 C BRANCH 9 15 ATOM 15 C LIG 1 -3.959 0.304 -0.354 0.00 0.00 -0.037 A ATOM 16 C LIG 1 -4.173 -0.320 0.819 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -4.848 0.368 1.953 0.00 0.00 +0.251 A ATOM 18 O LIG 1 -5.021 -0.243 3.004 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 -5.239 1.684 1.717 0.00 0.00 -0.318 N ATOM 20 C LIG 1 -5.893 2.434 2.777 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -5.009 2.311 0.507 0.00 0.00 +0.089 A ATOM 22 C LIG 1 -4.403 1.677 -0.504 0.00 0.00 +0.022 A ENDBRANCH 9 15 ENDBRANCH 5 8 BRANCH 1 24 ATOM 23 C LIG 1 3.455 -1.730 1.800 0.00 0.00 -0.038 A ATOM 24 C LIG 1 2.070 -1.648 2.071 0.00 0.00 -0.015 A ATOM 25 C LIG 1 1.605 -2.043 3.340 0.00 0.00 +0.009 A ATOM 26 C LIG 1 2.482 -2.505 4.321 0.00 0.00 +0.001 A ATOM 27 C LIG 1 3.843 -2.579 4.053 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.327 -2.192 2.804 0.00 0.00 +0.004 A BRANCH 23 29 ATOM 29 C LIG 1 4.052 -1.299 0.478 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 4.441 0.179 0.476 0.00 0.00 +0.112 C BRANCH 30 32 ATOM 31 C LIG 1 5.760 1.677 -0.955 0.00 0.00 +0.400 C ATOM 32 N LIG 1 4.946 0.594 -0.815 0.00 0.00 -0.281 N ATOM 33 H LIG 1 4.440 0.346 -1.654 0.00 0.00 +0.152 HD ATOM 34 O LIG 1 6.293 2.290 -0.044 0.00 0.00 -0.226 OA BRANCH 31 36 ATOM 35 C LIG 1 6.702 3.103 -2.541 0.00 0.00 +0.282 C ATOM 36 O LIG 1 5.869 1.976 -2.272 0.00 0.00 -0.454 OA ENDBRANCH 31 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 1 24 TORSDOF 7