REMARK Name = BDB016610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.236 -0.898 0.731 0.00 0.00 +0.060 A ATOM 2 C LIG 1 5.169 -0.122 1.241 0.00 0.00 +0.030 A ATOM 3 C LIG 1 4.058 -0.179 0.404 0.00 0.00 +0.064 A ATOM 4 C LIG 1 3.936 -0.906 -0.837 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.713 -0.702 -1.354 0.00 0.00 -0.168 NA ATOM 6 N LIG 1 2.102 0.109 -0.468 0.00 0.00 -0.227 N ATOM 7 C LIG 1 0.763 0.595 -0.716 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.342 -0.442 -0.450 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.589 0.455 -0.196 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.613 -0.205 0.704 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.811 -0.370 0.000 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.927 -0.962 0.553 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.821 -1.409 1.869 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.626 -1.262 2.594 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.178 -2.155 2.621 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.695 0.142 -1.282 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.423 0.161 -1.982 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.507 -0.657 2.011 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.058 1.774 0.216 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.430 0.672 -1.509 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.065 1.201 -2.549 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.405 1.727 0.257 0.00 0.00 +0.121 C ATOM 23 C LIG 1 1.026 1.472 1.647 0.00 0.00 +0.251 C ATOM 24 O LIG 1 2.443 1.277 1.582 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 5.005 -1.672 -1.327 0.00 0.00 +0.031 A ATOM 26 C LIG 1 2.865 0.457 0.618 0.00 0.00 +0.222 A ATOM 27 C LIG 1 6.153 -1.640 -0.500 0.00 0.00 +0.017 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.515 -1.577 -1.447 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.933 -2.835 -0.984 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.153 -3.005 0.330 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.123 -3.908 -1.857 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.646 -5.437 -1.264 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.896 -3.743 -3.220 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.479 -2.503 -3.701 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.291 -1.429 -2.824 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 O LIG 1 8.506 -1.608 1.128 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.523 -0.979 1.472 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.517 -0.266 2.612 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.412 -0.410 2.984 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 19 40 ATOM 40 C LIG 1 -1.727 2.613 1.191 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.055 3.098 0.692 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.156 3.943 -0.554 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.420 4.561 0.788 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 19 40 TORSDOF 5