REMARK Name = BDB056802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 0.864 1.218 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.220 -0.443 1.117 0.00 0.00 +0.043 C ATOM 3 C LIG 1 2.468 -0.275 0.224 0.00 0.00 +0.114 C ATOM 4 N LIG 1 3.224 -1.522 0.059 0.00 0.00 -0.301 N ATOM 5 C LIG 1 4.147 -1.741 -0.958 0.00 0.00 +0.218 C ATOM 6 O LIG 1 4.702 -2.833 -1.118 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 3.002 -2.577 1.043 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.816 -1.989 2.432 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.650 -0.999 2.499 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.405 -0.588 -1.921 0.00 0.00 +0.128 C BRANCH 10 11 ATOM 11 C LIG 1 5.672 -0.755 -2.770 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 O LIG 1 5.705 -2.019 -3.438 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 5.545 -2.701 -2.750 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 6.997 -0.509 -2.014 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 N LIG 1 7.131 -1.235 -0.752 0.00 0.00 -0.328 NA ATOM 16 H LIG 1 8.114 -1.274 -0.486 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 6.836 -2.208 -0.886 0.00 0.00 +0.118 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.852 -0.215 2.201 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -0.802 0.749 2.256 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -0.829 1.676 3.333 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.797 1.637 4.338 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -2.786 0.671 4.298 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.811 -0.230 3.241 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -3.801 -1.137 3.225 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -3.020 -1.746 -1.067 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.795 -0.832 -0.027 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -2.054 -1.186 1.113 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -1.605 -2.510 1.226 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -1.830 -3.431 0.201 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -2.529 -3.049 -0.944 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -5.311 -1.400 -2.035 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.812 -1.330 -2.281 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 1.255 1.923 1.600 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 1.661 1.683 2.449 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -0.156 1.310 -0.183 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -1.122 2.504 -0.174 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -1.518 2.891 -1.598 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -2.563 3.886 -1.605 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -2.340 4.868 -1.528 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -3.881 3.562 -1.489 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -4.331 2.427 -1.452 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.611 4.701 -1.411 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -6.015 4.477 -1.280 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15