REMARK Name = BDB020771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.534 -1.313 1.109 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -3.007 -1.203 -0.186 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.829 -0.492 -0.361 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -1.081 -0.277 -1.595 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.056 0.441 -1.270 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.101 0.832 0.149 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.435 -0.678 -2.687 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.146 0.129 0.676 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -1.643 0.026 1.966 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.833 -0.685 2.173 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.039 2.348 0.401 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.268 2.905 1.659 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.113 4.272 1.911 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.376 5.107 0.913 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.569 6.788 1.220 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.725 4.584 -0.327 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.569 3.216 -0.576 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.276 -3.045 0.317 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -4.831 -2.064 1.409 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.963 -1.073 1.697 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -4.637 -2.851 2.593 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -3.790 -3.319 2.486 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 1.173 0.156 0.800 0.00 0.00 -0.343 OA BRANCH 23 24 ATOM 24 C LIG 1 2.457 0.767 0.783 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 C LIG 1 3.534 -0.253 0.913 0.00 0.00 +0.015 A ATOM 26 C LIG 1 4.846 -0.175 0.491 0.00 0.00 +0.110 A ATOM 27 N LIG 1 5.426 -1.369 0.811 0.00 0.00 -0.284 N ATOM 28 H LIG 1 6.374 -1.678 0.625 0.00 0.00 +0.188 HD ATOM 29 N LIG 1 4.599 -2.206 1.455 0.00 0.00 -0.182 NA ATOM 30 C LIG 1 3.447 -1.535 1.503 0.00 0.00 +0.140 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 1.030 0.813 -2.281 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 C LIG 1 2.186 -0.144 -2.471 0.00 0.00 -0.030 A ATOM 33 C LIG 1 3.377 0.342 -3.039 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.470 -0.504 -3.245 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.380 -1.847 -2.891 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 5.738 -2.879 -3.112 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 3.200 -2.354 -2.355 0.00 0.00 +0.020 A ATOM 38 C LIG 1 2.104 -1.509 -2.157 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8