REMARK Name = BDB030808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.061 -4.715 -0.933 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -3.468 -3.389 -0.845 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -2.429 -3.130 0.093 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.871 -1.842 0.180 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.894 -1.609 1.176 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.414 -2.618 2.022 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.983 -3.883 1.913 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.328 -0.766 -0.749 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -1.642 0.455 -0.742 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -0.783 0.428 -0.207 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -2.317 1.740 -0.591 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -3.151 2.083 -1.822 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -4.275 1.081 -2.024 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -3.783 -0.140 -2.567 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -3.338 -1.040 -1.605 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -1.974 -4.138 0.962 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.980 -2.393 -1.663 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.933 -2.578 -2.424 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -1.254 2.790 -0.373 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -0.629 2.979 0.989 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -1.551 4.030 0.434 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.560 -2.374 3.012 0.00 0.00 -0.298 N ATOM 23 H LIG 1 0.826 -3.209 3.525 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.656 -1.470 2.966 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.397 -1.248 4.117 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 2.097 -2.051 5.607 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.420 -0.339 4.007 0.00 0.00 +0.137 A ATOM 28 N LIG 1 3.720 0.313 2.867 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 2.971 0.048 1.785 0.00 0.00 +0.220 A ATOM 30 N LIG 1 1.945 -0.819 1.818 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 3.293 0.666 0.582 0.00 0.00 -0.295 N ATOM 32 C LIG 1 3.967 1.970 0.722 0.00 0.00 +0.139 C ATOM 33 C LIG 1 4.241 2.597 -0.666 0.00 0.00 +0.136 C ATOM 34 O LIG 1 2.983 2.725 -1.369 0.00 0.00 -0.370 OA ATOM 35 C LIG 1 2.686 1.356 -1.731 0.00 0.00 +0.136 C ATOM 36 C LIG 1 4.009 0.845 -2.292 0.00 0.00 +0.036 C ATOM 37 C LIG 1 5.059 1.681 -1.571 0.00 0.00 +0.036 C ATOM 38 C LIG 1 2.250 0.597 -0.457 0.00 0.00 +0.139 C ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4