REMARK Name = BDB012497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.437 0.673 -0.561 0.00 0.00 +0.420 C ATOM 2 N LIG 1 2.871 -0.376 0.182 0.00 0.00 -0.254 N ATOM 3 C LIG 1 1.546 -0.695 0.275 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.285 -0.103 -0.215 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -0.677 -1.197 0.193 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.022 -2.214 0.954 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.465 -3.215 1.489 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.372 -1.855 0.962 0.00 0.00 +0.064 A ATOM 9 C LIG 1 2.622 -2.286 1.428 0.00 0.00 -0.020 A ATOM 10 C LIG 1 2.906 -3.493 2.241 0.00 0.00 +0.046 C ATOM 11 C LIG 1 3.530 -1.343 0.953 0.00 0.00 +0.101 A ATOM 12 O LIG 1 2.752 1.370 -1.294 0.00 0.00 -0.223 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -2.027 -1.186 -0.172 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -2.550 -0.251 -0.995 0.00 0.00 +0.118 A ATOM 15 N LIG 1 -3.901 -0.281 -1.325 0.00 0.00 -0.285 N ATOM 16 C LIG 1 -4.784 -1.240 -0.867 0.00 0.00 +0.164 A ATOM 17 N LIG 1 -5.981 -1.007 -1.359 0.00 0.00 -0.129 NA ATOM 18 N LIG 1 -5.902 0.117 -2.147 0.00 0.00 -0.134 NA ATOM 19 C LIG 1 -4.281 -2.253 0.007 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -5.163 -3.337 0.570 0.00 0.00 +0.047 C ATOM 21 C LIG 1 -4.659 0.551 -2.122 0.00 0.00 +0.135 A ATOM 22 C LIG 1 -4.130 1.741 -2.824 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -2.963 -2.208 0.325 0.00 0.00 +0.032 A ENDBRANCH 5 13 BRANCH 4 24 ATOM 24 C LIG 1 -0.032 1.232 0.450 0.00 0.00 -0.021 A ATOM 25 C LIG 1 0.016 2.416 -0.306 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -0.269 3.653 0.279 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -0.604 3.719 1.629 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -0.954 5.241 2.349 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -0.652 2.561 2.398 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -0.365 1.324 1.814 0.00 0.00 +0.007 A ENDBRANCH 4 24 BRANCH 1 31 ATOM 31 O LIG 1 4.774 0.737 -0.349 0.00 0.00 -0.448 OA BRANCH 31 33 ATOM 32 C LIG 1 6.903 1.744 -0.744 0.00 0.00 +0.048 C ATOM 33 C LIG 1 5.425 1.780 -1.081 0.00 0.00 +0.230 C ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 4