REMARK Name = BDB053227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.968 0.217 0.993 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.086 -0.039 0.159 0.00 0.00 +0.010 A ATOM 3 C LIG 1 3.382 0.029 0.722 0.00 0.00 +0.048 A ATOM 4 C LIG 1 4.576 -0.242 -0.124 0.00 0.00 +0.257 A ATOM 5 N LIG 1 4.332 -0.543 -1.444 0.00 0.00 -0.329 N ATOM 6 H LIG 1 5.156 -0.721 -2.007 0.00 0.00 +0.168 HD ATOM 7 C LIG 1 3.088 -0.598 -2.002 0.00 0.00 +0.086 A ATOM 8 O LIG 1 5.716 -0.202 0.323 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.578 0.344 2.070 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.480 0.595 2.879 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.986 -0.364 -1.280 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.191 0.528 2.345 0.00 0.00 +0.024 A ENDROOT BRANCH 1 15 ATOM 13 O LIG 1 -1.673 1.008 2.183 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -1.536 0.473 1.090 0.00 0.00 +0.248 C ATOM 15 N LIG 1 -0.349 0.131 0.467 0.00 0.00 -0.281 N ATOM 16 H LIG 1 -0.428 -0.146 -0.498 0.00 0.00 +0.155 HD BRANCH 14 17 ATOM 17 C LIG 1 -2.761 0.190 0.290 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -2.875 -0.964 -0.497 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.042 -1.196 -1.232 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -5.094 -0.281 -1.171 0.00 0.00 +0.013 A ATOM 21 I LIG 1 -6.827 -0.629 -2.264 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.995 0.861 -0.376 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -3.830 1.093 0.360 0.00 0.00 +0.014 A ENDBRANCH 14 17 ENDBRANCH 1 15 TORSDOF 2