REMARK Name = BDB029353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.195 -0.793 0.302 0.00 0.00 +0.216 C ATOM 2 N LIG 1 1.230 -0.217 -0.428 0.00 0.00 -0.301 N ATOM 3 C LIG 1 1.692 1.162 -0.303 0.00 0.00 +0.108 C ATOM 4 C LIG 1 3.219 1.236 -0.227 0.00 0.00 +0.027 C ATOM 5 C LIG 1 3.925 0.157 -1.073 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.999 -0.361 -2.179 0.00 0.00 +0.027 C ATOM 7 C LIG 1 1.747 -0.980 -1.562 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.249 -1.907 0.017 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 5.260 0.632 -1.580 0.00 0.00 +0.016 A ATOM 10 C LIG 1 6.506 0.475 -0.985 0.00 0.00 +0.134 A ATOM 11 N LIG 1 7.405 1.201 -1.782 0.00 0.00 -0.200 N ATOM 12 N LIG 1 6.841 1.494 -2.992 0.00 0.00 -0.171 NA ATOM 13 C LIG 1 5.546 1.251 -2.816 0.00 0.00 +0.140 A BRANCH 11 14 ATOM 14 C LIG 1 8.696 1.720 -1.445 0.00 0.00 +0.156 A ATOM 15 N LIG 1 9.072 1.722 -0.141 0.00 0.00 -0.236 NA ATOM 16 C LIG 1 10.316 2.163 0.148 0.00 0.00 +0.113 A ATOM 17 C LIG 1 11.201 2.642 -0.803 0.00 0.00 +0.020 A ATOM 18 C LIG 1 10.787 2.676 -2.129 0.00 0.00 +0.005 A ATOM 19 C LIG 1 9.515 2.213 -2.460 0.00 0.00 +0.048 A ENDBRANCH 11 14 BRANCH 10 20 ATOM 20 N LIG 1 6.756 -0.218 0.192 0.00 0.00 -0.265 N ATOM 21 H LIG 1 6.005 -0.304 0.865 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 7.892 -0.908 0.588 0.00 0.00 +0.268 C ATOM 23 O LIG 1 7.958 -1.299 1.756 0.00 0.00 -0.268 OA BRANCH 22 24 ATOM 24 C LIG 1 8.943 -1.332 -0.391 0.00 0.00 +0.126 A ATOM 25 N LIG 1 10.228 -1.227 0.032 0.00 0.00 -0.242 NA ATOM 26 C LIG 1 11.206 -1.573 -0.836 0.00 0.00 +0.073 A ATOM 27 C LIG 1 10.934 -2.069 -2.108 0.00 0.00 +0.028 A ATOM 28 C LIG 1 9.607 -2.221 -2.505 0.00 0.00 +0.004 A ATOM 29 C LIG 1 8.590 -1.856 -1.631 0.00 0.00 +0.033 A BRANCH 26 30 ATOM 30 C LIG 1 12.578 -1.393 -0.369 0.00 0.00 +0.018 A ATOM 31 C LIG 1 12.897 -1.069 0.938 0.00 0.00 +0.092 A ATOM 32 N LIG 1 14.260 -0.999 1.055 0.00 0.00 -0.366 N ATOM 33 H LIG 1 14.761 -0.793 1.911 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 14.832 -1.246 -0.163 0.00 0.00 +0.083 A ATOM 35 C LIG 1 13.818 -1.493 -1.064 0.00 0.00 +0.029 A ENDBRANCH 26 30 ENDBRANCH 22 24 ENDBRANCH 10 20 ENDBRANCH 5 9 BRANCH 1 36 ATOM 36 C LIG 1 -0.354 -0.002 1.478 0.00 0.00 +0.098 C BRANCH 36 37 ATOM 37 C LIG 1 -1.333 -0.838 2.307 0.00 0.00 +0.037 C BRANCH 37 38 ATOM 38 C LIG 1 -1.778 -0.119 3.575 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 O LIG 1 -2.478 1.095 3.309 0.00 0.00 -0.377 OA BRANCH 39 40 ATOM 40 C LIG 1 -3.831 0.885 2.893 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 C LIG 1 -4.590 2.210 2.987 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 O LIG 1 -5.960 2.109 2.597 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 -6.781 1.455 3.571 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 C LIG 1 -8.262 1.581 3.187 0.00 0.00 +0.129 C BRANCH 44 45 ATOM 45 N LIG 1 -8.587 0.767 2.013 0.00 0.00 -0.341 N ATOM 46 H LIG 1 -8.910 1.333 1.220 0.00 0.00 +0.146 HD BRANCH 45 55 ATOM 47 N LIG 1 -11.180 -1.234 -0.863 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.423 -0.321 -0.183 0.00 0.00 +0.256 C ATOM 49 O LIG 1 -10.150 0.821 -0.501 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -10.024 -0.946 1.082 0.00 0.00 +0.070 A ATOM 51 C LIG 1 -10.629 -2.191 1.123 0.00 0.00 +0.051 A ATOM 52 C LIG 1 -10.493 -3.041 2.201 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -9.708 -2.592 3.260 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -9.088 -1.321 3.215 0.00 0.00 +0.024 A ATOM 55 C LIG 1 -9.244 -0.452 2.122 0.00 0.00 +0.040 A ATOM 56 C LIG 1 -11.382 -2.363 -0.116 0.00 0.00 +0.255 C ATOM 57 O LIG 1 -12.047 -3.346 -0.379 0.00 0.00 -0.270 OA BRANCH 47 64 ATOM 58 O LIG 1 -12.860 2.578 -4.052 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.536 1.521 -3.517 0.00 0.00 +0.219 C ATOM 60 N LIG 1 -13.452 0.783 -2.817 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -14.306 1.300 -2.643 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -13.100 -0.085 -1.818 0.00 0.00 +0.240 C ATOM 63 O LIG 1 -13.759 -0.145 -0.782 0.00 0.00 -0.273 OA ATOM 64 C LIG 1 -11.889 -0.979 -2.110 0.00 0.00 +0.171 C ATOM 65 C LIG 1 -11.018 -0.470 -3.262 0.00 0.00 +0.041 C ATOM 66 C LIG 1 -11.110 1.031 -3.491 0.00 0.00 +0.098 C ENDBRANCH 47 64 ENDBRANCH 45 55 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 17