REMARK Name = BDB010579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.381 -0.394 0.464 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.195 -0.191 -0.228 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -0.590 -1.310 -0.050 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.136 -2.080 0.845 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.273 -3.256 1.349 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.480 -3.617 0.892 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.259 -2.959 0.015 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.818 -1.786 -0.494 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.331 -1.510 1.148 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.994 -4.899 1.423 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.243 -5.599 2.290 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.331 -5.355 2.640 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.937 -6.699 2.607 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.577 -7.580 3.371 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.129 -6.673 1.925 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.127 -5.464 1.154 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.678 -1.155 -1.483 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.890 -0.561 -1.098 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.716 0.037 -2.049 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.182 0.789 -1.553 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.359 0.042 -3.396 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.171 -0.566 -3.797 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.339 -1.164 -2.848 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 2.396 0.502 0.416 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.438 1.152 -0.360 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.740 0.191 0.918 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 C LIG 1 4.462 -0.734 -0.052 0.00 0.00 -0.025 A ATOM 28 C LIG 1 4.350 -2.130 0.028 0.00 0.00 +0.043 A ATOM 29 C LIG 1 5.008 -2.941 -0.891 0.00 0.00 +0.124 A ATOM 30 F LIG 1 4.889 -4.272 -0.800 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.784 -2.394 -1.905 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.900 -1.011 -2.007 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.240 -0.187 -1.090 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 35 ATOM 34 C LIG 1 3.219 0.819 3.336 0.00 0.00 +0.006 C ATOM 35 C LIG 1 3.794 -0.235 2.398 0.00 0.00 +0.024 C ENDBRANCH 26 35 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 -0.132 1.015 -0.971 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -0.393 2.256 -0.090 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.715 2.162 0.701 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.861 2.890 0.004 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.573 4.391 -0.176 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -3.172 5.217 0.963 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -1.070 4.687 -0.314 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.334 3.523 -0.966 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8