REMARK Name = BDB051569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.901 -0.969 0.776 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.780 -1.620 0.015 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.262 -1.337 1.931 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.046 -1.981 1.735 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.793 -1.777 0.547 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.797 -0.631 0.810 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.626 -0.959 2.073 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.723 -1.280 3.273 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.708 -2.366 2.923 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.732 -1.108 3.041 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.222 -0.329 0.809 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.327 -1.349 1.196 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -5.484 -3.376 0.594 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.356 -2.506 0.281 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.495 -3.036 0.424 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.460 0.359 -0.552 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.789 1.125 -0.708 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -4.871 1.727 -2.123 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.154 2.528 -2.331 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -6.312 3.613 -1.273 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.241 3.032 0.135 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.962 2.224 0.352 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.623 -0.252 -0.465 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.416 -1.437 -1.032 0.00 0.00 -0.014 A ATOM 25 C LIG 1 2.919 -2.182 -2.120 0.00 0.00 +0.026 A ATOM 26 C LIG 1 3.629 -3.268 -2.635 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 2.989 -4.157 -3.962 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 4.850 -3.639 -2.081 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.362 -2.919 -1.006 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.653 -1.831 -0.488 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 1.663 0.159 -1.460 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 1.185 0.933 -1.113 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 3.520 0.992 -0.203 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 4.169 1.574 -1.473 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 5.054 2.778 -1.161 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 N LIG 1 6.251 2.394 -0.438 0.00 0.00 -0.300 N ATOM 37 H LIG 1 6.829 1.692 -0.880 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 6.985 3.351 0.201 0.00 0.00 +0.297 C ATOM 39 O LIG 1 6.678 4.524 0.336 0.00 0.00 -0.253 OA ATOM 40 N LIG 1 8.143 2.850 0.702 0.00 0.00 -0.313 N ATOM 41 H LIG 1 8.633 3.522 1.280 0.00 0.00 +0.146 HD ATOM 42 H LIG 1 8.078 1.929 1.109 0.00 0.00 +0.146 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 12