REMARK Name = BDB006844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.280 1.270 -1.118 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.956 1.391 -0.724 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -1.339 1.459 0.537 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.059 1.481 0.380 0.00 0.00 -0.018 A ATOM 5 C LIG 1 0.893 1.554 1.492 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.325 1.624 2.764 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.063 1.624 2.910 0.00 0.00 +0.043 A ATOM 8 CL LIG 1 -1.748 1.729 4.487 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 0.452 1.372 -1.085 0.00 0.00 +0.016 C ATOM 10 C LIG 1 1.452 2.425 -1.591 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.911 2.122 -1.270 0.00 0.00 +0.112 C ATOM 12 N LIG 1 3.286 0.741 -1.536 0.00 0.00 -0.267 N ATOM 13 C LIG 1 4.646 0.484 -1.705 0.00 0.00 +0.403 C ATOM 14 O LIG 1 5.491 1.363 -1.835 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 2.389 -0.301 -1.049 0.00 0.00 +0.112 C ATOM 16 C LIG 1 0.939 -0.045 -1.444 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -1.907 1.545 1.800 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -0.931 1.627 -1.744 0.00 0.00 +0.125 C ATOM 19 O LIG 1 -3.591 1.477 -2.297 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 20 ATOM 20 C LIG 1 -4.320 0.835 -0.072 0.00 0.00 +0.181 C BRANCH 20 27 ATOM 21 C LIG 1 -7.636 -1.195 2.230 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -6.433 -1.065 1.296 0.00 0.00 +0.065 C ATOM 23 N LIG 1 -6.252 -2.340 0.572 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 -7.113 -2.538 0.060 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -5.165 -2.207 -0.412 0.00 0.00 +0.096 C ATOM 26 C LIG 1 -5.341 -0.998 -1.360 0.00 0.00 +0.100 C ATOM 27 N LIG 1 -5.561 0.296 -0.680 0.00 0.00 -0.291 NA ATOM 28 C LIG 1 -6.626 0.139 0.332 0.00 0.00 +0.103 C ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 13 29 ATOM 29 O LIG 1 4.928 -0.844 -1.704 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 6.312 -1.194 -1.806 0.00 0.00 +0.269 C BRANCH 30 31 ATOM 31 C LIG 1 6.860 -1.461 -0.428 0.00 0.00 -0.010 A ATOM 32 C LIG 1 6.656 -2.702 0.191 0.00 0.00 +0.007 A ATOM 33 C LIG 1 7.145 -2.940 1.476 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.835 -1.938 2.157 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.033 -0.697 1.555 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.545 -0.457 0.270 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 13 29 TORSDOF 5