REMARK Name = BDB005750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.757 -0.786 -1.403 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.501 -0.535 -0.892 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.057 -1.748 -0.518 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.006 -2.650 -0.687 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.155 -3.989 -0.333 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.393 -4.330 0.175 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.438 -3.475 0.328 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.300 -2.171 -0.032 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.093 -2.040 -1.224 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.657 -5.717 0.590 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.869 -6.038 1.063 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.657 -5.422 1.171 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.836 -7.343 1.359 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.757 -8.001 1.815 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.583 -7.823 1.063 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.833 -6.711 0.555 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.488 -1.348 0.104 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.021 -1.032 1.362 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.159 -0.238 1.453 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.808 0.182 2.985 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.749 0.211 0.282 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -5.282 -0.087 -0.954 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -4.178 -0.869 -1.010 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.986 0.049 -1.863 0.00 0.00 +0.162 C ATOM 25 N LIG 1 1.504 0.190 -1.980 0.00 0.00 -0.289 N ATOM 26 C LIG 1 1.171 0.497 -3.384 0.00 0.00 +0.109 C ATOM 27 C LIG 1 2.490 0.883 -4.039 0.00 0.00 +0.021 C ATOM 28 C LIG 1 3.493 0.011 -3.307 0.00 0.00 +0.033 C BRANCH 24 31 ATOM 29 C LIG 1 5.404 2.203 0.239 0.00 0.00 +0.131 C ATOM 30 N LIG 1 4.889 1.122 -0.587 0.00 0.00 -0.306 N ATOM 31 C LIG 1 3.600 1.267 -1.116 0.00 0.00 +0.236 C ATOM 32 O LIG 1 2.997 2.343 -1.033 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 5.558 -0.162 -0.445 0.00 0.00 +0.131 C ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -1.065 0.790 -0.683 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.082 1.234 0.795 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.943 2.502 0.977 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -1.104 3.776 0.981 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.069 3.786 2.121 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -0.587 4.551 3.340 0.00 0.00 +0.007 C ATOM 40 C LIG 1 0.370 2.370 2.533 0.00 0.00 +0.003 C ATOM 41 C LIG 1 0.347 1.418 1.343 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6