REMARK Name = BDB019585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.111 0.650 -1.154 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.141 -0.568 -0.463 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.357 -1.110 -0.020 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.545 -0.411 -0.288 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.535 0.798 -1.002 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.308 1.323 -1.429 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.388 -2.381 0.712 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.276 -3.635 0.080 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.122 -3.762 -1.410 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.297 -4.792 0.870 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -1.440 -4.670 2.243 0.00 0.00 +0.111 A ATOM 12 N LIG 1 -1.560 -3.489 2.880 0.00 0.00 -0.263 NA ATOM 13 C LIG 1 -1.533 -2.381 2.102 0.00 0.00 +0.119 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 2.302 0.926 -0.931 0.00 0.00 -0.307 N ATOM 15 H LIG 1 2.209 0.522 -0.010 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 1.163 1.250 -1.637 0.00 0.00 +0.244 C ATOM 17 O LIG 1 1.161 2.014 -2.595 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 3.556 1.566 -1.250 0.00 0.00 +0.140 C BRANCH 18 23 ATOM 19 C LIG 1 6.781 -0.414 0.859 0.00 0.00 +0.138 A ATOM 20 C LIG 1 6.196 0.753 1.376 0.00 0.00 +0.083 A ATOM 21 CL LIG 1 6.722 1.438 2.875 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 5.160 1.400 0.694 0.00 0.00 +0.028 A ATOM 23 C LIG 1 4.691 0.895 -0.525 0.00 0.00 -0.029 A ATOM 24 C LIG 1 5.266 -0.275 -1.036 0.00 0.00 +0.009 A ATOM 25 C LIG 1 6.304 -0.921 -0.353 0.00 0.00 +0.047 A BRANCH 19 27 ATOM 26 C LIG 1 8.419 -2.141 1.072 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.788 -0.980 1.596 0.00 0.00 -0.494 OA ENDBRANCH 19 27 ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -3.827 1.530 -1.275 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -4.265 2.187 -0.059 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.529 2.717 0.390 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.452 2.832 -0.037 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -5.649 3.578 1.081 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -5.333 3.122 1.928 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -7.047 3.962 1.085 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -7.445 3.689 -0.369 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -6.398 2.788 -0.925 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8