REMARK Name = BDB032815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.771 -0.434 -0.011 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -4.729 0.436 0.274 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -4.674 1.637 0.093 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.643 -0.373 0.839 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -4.031 -1.710 0.792 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.181 -2.698 1.254 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.936 -2.311 1.769 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -1.550 -0.950 1.823 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -2.420 0.037 1.336 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -5.384 -1.825 0.177 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -9.291 2.126 -3.390 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -8.564 1.540 -2.593 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -7.441 0.877 -3.017 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -7.241 0.931 -4.006 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -6.619 0.052 -2.283 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -5.748 -0.614 -2.843 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -6.953 -0.074 -0.788 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -7.659 1.185 -0.287 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -8.904 1.431 -1.125 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -0.191 -0.568 2.354 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 0.726 -0.600 1.259 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 2.005 -0.305 1.608 0.00 0.00 +0.405 C ATOM 23 N LIG 1 2.774 -0.358 0.484 0.00 0.00 -0.248 N ATOM 24 H LIG 1 2.265 -0.589 -0.362 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 2.357 -0.043 2.748 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 4.155 -0.129 0.354 0.00 0.00 +0.072 A ATOM 27 C LIG 1 4.708 -0.239 -0.925 0.00 0.00 +0.145 A ATOM 28 F LIG 1 3.916 -0.558 -1.962 0.00 0.00 -0.204 F ATOM 29 C LIG 1 6.067 -0.030 -1.162 0.00 0.00 +0.050 A ATOM 30 C LIG 1 6.933 0.303 -0.110 0.00 0.00 +0.003 A ATOM 31 C LIG 1 6.368 0.402 1.178 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.000 0.193 1.411 0.00 0.00 +0.027 A BRANCH 30 33 ATOM 33 C LIG 1 8.378 0.533 -0.320 0.00 0.00 +0.071 A ATOM 34 N LIG 1 9.182 0.199 0.721 0.00 0.00 -0.255 NA ATOM 35 C LIG 1 10.514 0.385 0.581 0.00 0.00 +0.111 A ATOM 36 C LIG 1 11.103 0.900 -0.558 0.00 0.00 +0.020 A ATOM 37 C LIG 1 10.277 1.249 -1.617 0.00 0.00 +0.004 A ATOM 38 C LIG 1 8.900 1.066 -1.500 0.00 0.00 +0.028 A ENDBRANCH 30 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6