REMARK Name = BDB024923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.779 -0.321 0.716 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.613 -0.938 1.204 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.748 -2.046 2.173 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.846 -1.512 3.608 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.651 -3.091 2.003 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.288 -2.465 2.180 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.146 -1.225 1.344 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.846 -0.758 1.031 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.359 -1.316 1.364 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.291 -0.551 0.818 0.00 0.00 +0.145 A ATOM 11 N LIG 1 -0.713 0.548 0.203 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.660 0.393 0.281 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.744 1.120 -0.207 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.032 0.658 0.110 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.270 -0.493 0.878 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.848 0.558 -0.136 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.428 1.660 -0.426 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.084 3.030 0.197 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.770 4.216 -0.502 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.633 4.145 -2.026 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.051 2.792 -2.596 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.273 1.650 -1.952 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.228 4.353 -0.092 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.896 3.467 0.415 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.740 5.578 -0.350 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.106 6.210 -0.739 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.132 -0.234 0.842 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.913 -0.821 1.300 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.773 -0.865 0.857 0.00 0.00 +0.217 C BRANCH 29 30 ATOM 30 C LIG 1 -3.311 -1.452 -0.441 0.00 0.00 +0.074 A ATOM 31 C LIG 1 -4.286 -0.756 -1.193 0.00 0.00 +0.165 A ATOM 32 C LIG 1 -4.755 -1.305 -2.394 0.00 0.00 +0.165 A ATOM 33 F LIG 1 -5.649 -0.660 -3.158 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -4.302 -2.538 -2.852 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.357 -3.241 -2.115 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -2.851 -2.694 -0.931 0.00 0.00 +0.130 A BRANCH 31 37 ATOM 37 O LIG 1 -4.681 0.452 -0.681 0.00 0.00 -0.492 OA ATOM 38 C LIG 1 -5.867 1.044 -1.197 0.00 0.00 +0.277 C ENDBRANCH 31 37 BRANCH 36 39 ATOM 39 O LIG 1 -1.954 -3.416 -0.184 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -0.744 -3.682 -0.895 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 O LIG 1 -2.975 -1.815 1.914 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 -2.156 -2.351 1.908 0.00 0.00 +0.211 HD ENDBRANCH 29 41 ENDBRANCH 10 29 TORSDOF 9