REMARK Name = BDB016647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.062 -0.260 0.865 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.899 -0.256 1.674 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.710 -0.443 0.954 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.730 -0.617 -0.479 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.431 -0.767 -0.886 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.881 -0.983 -2.083 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.471 -0.744 -2.164 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.297 -1.364 -0.979 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.722 -1.037 -0.890 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.903 0.106 0.041 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.638 1.323 -0.486 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.824 1.497 0.234 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.704 2.530 -0.013 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.364 3.422 -1.030 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.176 3.269 -1.766 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.418 4.734 -1.392 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.961 0.504 1.191 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.732 0.404 1.835 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.300 2.212 -1.496 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.492 0.445 0.597 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.887 -0.378 1.171 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.753 -1.343 1.909 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.275 -0.865 0.359 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.708 -0.699 0.276 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.845 -0.629 -1.308 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.439 -0.499 1.390 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.029 -0.440 -0.563 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.442 1.061 1.984 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -0.509 2.453 2.121 0.00 0.00 +0.164 A ATOM 30 F LIG 1 -0.598 3.227 1.028 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -0.485 3.015 3.390 0.00 0.00 +0.165 A ATOM 32 CL LIG 1 -0.583 4.713 3.618 0.00 0.00 -0.059 Cl ATOM 33 N LIG 1 -0.403 2.303 4.534 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -0.327 0.963 4.390 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -0.346 0.309 3.162 0.00 0.00 +0.026 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 7.497 0.080 2.771 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.355 -0.068 1.572 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.414 -0.070 0.743 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.178 0.066 1.342 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.569 -1.137 -2.063 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.934 -2.522 -2.520 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.764 -3.753 -1.663 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.943 -3.587 -2.916 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5