REMARK Name = BDB025337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.076 -0.321 -0.174 0.00 0.00 -0.313 N ATOM 2 C LIG 1 -0.939 -1.392 -0.173 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -2.237 -0.899 -0.217 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -3.286 -1.836 -0.236 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.951 -3.189 -0.207 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -1.611 -3.546 -0.154 0.00 0.00 +0.113 A ATOM 7 C LIG 1 -2.149 0.524 -0.219 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.114 1.554 -0.242 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -2.706 2.891 -0.224 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -1.354 3.206 -0.184 0.00 0.00 +0.020 A ATOM 11 BR LIG 1 -0.822 5.023 -0.160 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -0.372 2.210 -0.162 0.00 0.00 +0.041 A ATOM 13 N LIG 1 -0.567 -2.689 -0.130 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 -0.790 0.867 -0.180 0.00 0.00 +0.053 A ENDROOT BRANCH 1 21 ATOM 15 O LIG 1 5.286 0.789 0.357 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 4.112 0.447 0.261 0.00 0.00 +0.219 C ATOM 17 N LIG 1 3.387 0.711 -0.875 0.00 0.00 -0.255 N ATOM 18 H LIG 1 3.884 1.194 -1.612 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 2.114 0.286 -1.190 0.00 0.00 +0.242 C ATOM 20 O LIG 1 1.671 0.487 -2.318 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 1.377 -0.479 -0.102 0.00 0.00 +0.176 C ATOM 22 C LIG 1 1.907 -0.122 1.289 0.00 0.00 +0.044 C ATOM 23 C LIG 1 3.409 -0.344 1.337 0.00 0.00 +0.099 C ENDBRANCH 1 21 TORSDOF 1