REMARK Name = BDB023024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.908 0.881 1.056 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.541 2.027 0.105 0.00 0.00 +0.198 C ATOM 3 C LIG 1 -0.927 2.241 0.447 0.00 0.00 +0.120 C ATOM 4 C LIG 1 -1.680 3.081 -0.575 0.00 0.00 +0.047 C ATOM 5 C LIG 1 -1.423 0.803 0.672 0.00 0.00 +0.159 C ATOM 6 O LIG 1 -0.284 0.075 1.208 0.00 0.00 -0.347 OA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.280 -1.389 -1.068 0.00 0.00 +0.066 C ATOM 8 C LIG 1 5.302 -0.329 -0.669 0.00 0.00 +0.051 A ATOM 9 C LIG 1 4.010 -0.592 -0.191 0.00 0.00 +0.040 A ATOM 10 C LIG 1 3.237 -1.754 0.072 0.00 0.00 +0.031 A ATOM 11 C LIG 1 2.019 -1.341 0.563 0.00 0.00 +0.091 A ATOM 12 N LIG 1 2.002 0.036 0.579 0.00 0.00 -0.303 N ATOM 13 C LIG 1 3.224 0.504 0.145 0.00 0.00 +0.146 A ATOM 14 N LIG 1 3.582 1.800 0.060 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 4.841 1.936 -0.401 0.00 0.00 +0.223 A ATOM 16 N LIG 1 5.701 0.968 -0.766 0.00 0.00 -0.240 NA ENDBRANCH 1 12 BRANCH 2 17 ATOM 17 O LIG 1 1.268 3.239 0.333 0.00 0.00 -0.384 OA ATOM 18 H LIG 1 2.217 3.001 0.229 0.00 0.00 +0.210 HD ENDBRANCH 2 17 BRANCH 3 19 ATOM 19 O LIG 1 -0.996 2.955 1.699 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -0.338 3.677 1.619 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 5 21 ATOM 21 C LIG 1 -1.907 0.073 -0.595 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 -2.613 -1.238 -0.284 0.00 0.00 -0.039 A ATOM 23 C LIG 1 -3.988 -1.300 0.038 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -4.570 -2.552 0.313 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -3.803 -3.715 0.284 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -4.538 -5.232 0.626 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.449 -3.657 -0.024 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.859 -2.425 -0.308 0.00 0.00 +0.005 A BRANCH 23 29 ATOM 29 C LIG 1 -4.873 -0.078 0.055 0.00 0.00 +0.191 C BRANCH 29 30 ATOM 30 O LIG 1 -5.179 0.330 -1.272 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -5.113 -0.456 -1.842 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 7