REMARK Name = BDB012584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.982 0.950 1.301 0.00 0.00 +0.420 C ATOM 2 N LIG 1 1.660 0.460 0.014 0.00 0.00 -0.247 N ATOM 3 C LIG 1 0.380 0.218 -0.418 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.959 0.240 0.211 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -1.815 0.042 -1.017 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.019 -0.212 -2.174 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.345 -0.466 -3.321 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.348 -0.077 -1.742 0.00 0.00 +0.064 A ATOM 9 C LIG 1 1.664 -0.148 -2.206 0.00 0.00 -0.012 A ATOM 10 C LIG 1 2.107 -0.477 -3.587 0.00 0.00 +0.047 C ATOM 11 C LIG 1 2.475 0.163 -1.105 0.00 0.00 +0.059 A ATOM 12 O LIG 1 1.101 1.304 2.072 0.00 0.00 -0.223 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -3.211 0.127 -0.983 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -3.890 0.492 0.126 0.00 0.00 +0.118 A ATOM 15 N LIG 1 -5.280 0.557 0.111 0.00 0.00 -0.285 N ATOM 16 C LIG 1 -6.051 0.277 -1.000 0.00 0.00 +0.164 A ATOM 17 N LIG 1 -7.322 0.436 -0.705 0.00 0.00 -0.129 NA ATOM 18 N LIG 1 -7.406 0.820 0.612 0.00 0.00 -0.134 NA ATOM 19 C LIG 1 -5.381 -0.113 -2.201 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -6.130 -0.449 -3.465 0.00 0.00 +0.047 C ATOM 21 C LIG 1 -6.183 0.888 1.099 0.00 0.00 +0.135 A ATOM 22 C LIG 1 -5.809 1.254 2.483 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -4.026 -0.179 -2.170 0.00 0.00 +0.032 A ENDBRANCH 5 13 BRANCH 4 24 ATOM 24 C LIG 1 -1.142 -0.879 1.232 0.00 0.00 -0.021 A ATOM 25 C LIG 1 -1.281 -0.566 2.596 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -1.449 -1.573 3.550 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.480 -2.907 3.151 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -1.686 -4.146 4.325 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -1.341 -3.241 1.807 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -1.170 -2.234 0.854 0.00 0.00 +0.007 A ENDBRANCH 4 24 BRANCH 11 31 ATOM 31 C LIG 1 3.899 0.218 -1.029 0.00 0.00 -0.023 C ATOM 32 C LIG 1 4.770 -0.948 -0.610 0.00 0.00 +0.065 C ATOM 33 C LIG 1 6.219 -0.748 -1.046 0.00 0.00 +0.165 C ATOM 34 O LIG 1 6.663 0.555 -0.668 0.00 0.00 -0.375 OA ATOM 35 C LIG 1 5.975 1.575 -1.394 0.00 0.00 +0.187 C ATOM 36 C LIG 1 4.489 1.366 -1.417 0.00 0.00 +0.006 C ENDBRANCH 11 31 BRANCH 1 37 ATOM 37 O LIG 1 3.315 0.980 1.515 0.00 0.00 -0.448 OA BRANCH 37 39 ATOM 38 C LIG 1 5.219 1.484 2.859 0.00 0.00 +0.048 C ATOM 39 C LIG 1 3.704 1.487 2.795 0.00 0.00 +0.230 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 5