REMARK Name = BDB024106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.755 0.964 -2.503 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -0.511 1.499 -2.604 0.00 0.00 -0.269 N ATOM 3 H LIG 1 -0.471 2.273 -3.256 0.00 0.00 +0.156 HD ATOM 4 O LIG 1 -2.574 1.308 -3.372 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.723 1.268 -2.010 0.00 0.00 +0.125 A ATOM 6 N LIG 1 1.605 2.261 -2.241 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 2.848 2.146 -1.709 0.00 0.00 +0.121 A ATOM 8 C LIG 1 3.288 1.058 -0.966 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.370 0.027 -0.781 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.079 0.126 -1.315 0.00 0.00 +0.044 A BRANCH 8 11 ATOM 11 C LIG 1 4.632 1.011 -0.423 0.00 0.00 +0.021 A ATOM 12 C LIG 1 5.337 -0.138 -0.130 0.00 0.00 +0.117 A ATOM 13 N LIG 1 6.566 0.255 0.339 0.00 0.00 -0.263 N ATOM 14 N LIG 1 6.685 1.601 0.400 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 5.522 2.051 -0.074 0.00 0.00 +0.143 A BRANCH 13 16 ATOM 16 C LIG 1 7.660 -0.616 0.815 0.00 0.00 +0.081 C ATOM 17 C LIG 1 7.250 -1.233 2.164 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.928 -1.738 -0.209 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 19 C LIG 1 8.985 0.180 0.984 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 O LIG 1 8.905 1.172 2.006 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 8.181 1.772 1.714 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.179 -0.035 -1.385 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 C LIG 1 -1.927 0.482 0.025 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -1.402 -0.369 1.013 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.189 0.091 2.313 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.514 1.403 2.650 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.062 2.252 1.692 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.275 1.793 0.391 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.630 -0.303 -1.535 0.00 0.00 -0.301 NA ATOM 30 H LIG 1 -3.903 -0.092 -2.499 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.016 -1.662 -1.165 0.00 0.00 +0.089 C BRANCH 31 33 ATOM 32 C LIG 1 -5.900 -3.301 -0.833 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -5.556 -1.848 -1.182 0.00 0.00 +0.030 C BRANCH 33 34 ATOM 34 C LIG 1 -6.347 -0.912 -0.274 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -5.848 -0.448 0.953 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.609 0.404 1.760 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -7.887 0.797 1.357 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -8.401 0.334 0.144 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -7.637 -0.515 -0.663 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -8.666 1.670 2.184 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.300 2.373 2.856 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12