REMARK Name = BDB031225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.891 4.398 -1.445 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.661 4.331 -0.778 0.00 0.00 +0.043 A ATOM 3 C LIG 1 -1.106 3.073 -0.501 0.00 0.00 +0.091 A ATOM 4 N LIG 1 0.042 2.781 0.175 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 0.149 1.466 0.175 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -0.936 0.874 -0.482 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -1.754 1.915 -0.920 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -2.998 1.965 -1.573 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -3.547 3.227 -1.840 0.00 0.00 +0.015 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.173 -0.521 -0.670 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -0.882 -1.426 0.364 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -1.098 -2.765 0.113 0.00 0.00 +0.071 A ATOM 13 N LIG 1 -0.892 -3.879 0.934 0.00 0.00 -0.295 N ATOM 14 C LIG 1 -1.251 -5.047 0.227 0.00 0.00 +0.330 A ATOM 15 N LIG 1 -1.694 -4.613 -1.043 0.00 0.00 -0.295 N ATOM 16 C LIG 1 -2.138 -5.467 -2.106 0.00 0.00 +0.154 C ATOM 17 O LIG 1 -1.191 -6.198 0.629 0.00 0.00 -0.246 OA ATOM 18 C LIG 1 -0.340 -3.843 2.258 0.00 0.00 +0.154 C ATOM 19 C LIG 1 -1.594 -3.218 -1.110 0.00 0.00 +0.070 A ATOM 20 C LIG 1 -1.891 -2.351 -2.138 0.00 0.00 +0.030 A ATOM 21 C LIG 1 -1.675 -0.986 -1.911 0.00 0.00 +0.028 A ENDBRANCH 6 10 BRANCH 5 22 ATOM 22 C LIG 1 1.321 0.758 0.713 0.00 0.00 +0.029 A ATOM 23 C LIG 1 1.652 0.801 2.089 0.00 0.00 +0.011 A ATOM 24 C LIG 1 2.773 0.050 2.498 0.00 0.00 +0.072 A ATOM 25 C LIG 1 3.122 0.044 3.842 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.400 0.761 4.798 0.00 0.00 +0.002 A ATOM 27 C LIG 1 1.299 1.508 4.407 0.00 0.00 +0.001 A ATOM 28 N LIG 1 3.519 -0.674 1.649 0.00 0.00 -0.245 NA ATOM 29 C LIG 1 3.202 -0.677 0.338 0.00 0.00 +0.090 A ATOM 30 C LIG 1 0.926 1.529 3.065 0.00 0.00 +0.011 A ATOM 31 C LIG 1 2.124 0.026 -0.168 0.00 0.00 +0.042 A BRANCH 29 32 ATOM 32 C LIG 1 4.052 -1.502 -0.515 0.00 0.00 +0.087 A ATOM 33 N LIG 1 5.353 -1.885 -0.255 0.00 0.00 -0.332 N ATOM 34 C LIG 1 6.167 -1.533 0.884 0.00 0.00 +0.150 C ATOM 35 C LIG 1 5.789 -2.651 -1.301 0.00 0.00 +0.199 A ATOM 36 N LIG 1 4.864 -2.789 -2.220 0.00 0.00 -0.243 NA ATOM 37 C LIG 1 3.788 -2.089 -1.743 0.00 0.00 +0.140 A ENDBRANCH 29 32 ENDBRANCH 5 22 BRANCH 1 41 ATOM 38 C LIG 1 -5.485 7.109 -1.902 0.00 0.00 +0.128 C ATOM 39 N LIG 1 -4.839 5.828 -1.761 0.00 0.00 -0.314 N ATOM 40 H LIG 1 -5.380 5.072 -1.365 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -3.461 5.744 -1.724 0.00 0.00 +0.244 C ATOM 42 O LIG 1 -2.719 6.707 -1.876 0.00 0.00 -0.270 OA ENDBRANCH 1 41 TORSDOF 4