REMARK Name = BDB022978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.756 0.607 -1.510 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.081 -0.599 -1.346 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.415 -1.281 -2.568 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.745 -1.918 -3.342 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.502 -2.357 -2.312 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.401 -1.976 -1.183 0.00 0.00 -0.005 A ATOM 7 C LIG 1 1.857 -1.388 -0.059 0.00 0.00 +0.067 A ATOM 8 N LIG 1 2.588 -1.048 1.022 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 3.900 -1.313 0.975 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.514 -1.886 -0.072 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.751 -2.215 -1.131 0.00 0.00 +0.120 A ATOM 12 C LIG 1 0.363 -1.148 -0.054 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -0.867 1.114 -2.632 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -2.875 0.658 -0.175 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -1.457 1.266 -0.313 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -1.531 2.792 -0.528 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.828 3.207 -1.221 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -4.004 2.936 -0.383 0.00 0.00 -0.299 NA ATOM 19 C LIG 1 -3.876 1.689 0.398 0.00 0.00 +0.093 C BRANCH 14 23 ATOM 20 C LIG 1 -3.582 -4.333 0.038 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.206 -3.051 0.722 0.00 0.00 -0.050 A ATOM 22 C LIG 1 -3.211 -1.844 0.010 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.888 -0.629 0.638 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -2.577 -0.641 2.005 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -2.585 -1.837 2.723 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.902 -3.036 2.086 0.00 0.00 +0.003 A ENDBRANCH 14 23 BRANCH 18 27 ATOM 27 C LIG 1 -5.297 3.054 -1.094 0.00 0.00 +0.050 C ATOM 28 C LIG 1 -6.444 3.257 -0.089 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -5.357 4.225 -2.091 0.00 0.00 +0.024 C ENDBRANCH 18 27 ENDBRANCH 1 15 BRANCH 9 30 ATOM 30 N LIG 1 4.619 -0.954 2.101 0.00 0.00 -0.310 N ATOM 31 H LIG 1 4.038 -0.309 2.625 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 6.006 -0.553 1.905 0.00 0.00 +0.077 C ATOM 33 C LIG 1 6.103 0.827 1.245 0.00 0.00 +0.050 C ATOM 34 C LIG 1 7.552 1.288 1.210 0.00 0.00 +0.161 C ATOM 35 O LIG 1 8.109 1.305 2.524 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 8.119 0.011 3.124 0.00 0.00 +0.161 C ATOM 37 C LIG 1 6.702 -0.522 3.270 0.00 0.00 +0.050 C ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 5