REMARK Name = BDB019987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 0.823 1.026 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -0.400 -0.575 1.096 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -1.567 -1.349 1.071 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -2.813 -0.701 1.012 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.905 0.702 0.942 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.724 1.455 0.963 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.511 -2.774 1.144 0.00 0.00 -0.304 N ATOM 8 C LIG 1 -0.487 -3.647 0.772 0.00 0.00 +0.111 A ATOM 9 C LIG 1 0.737 -3.282 0.011 0.00 0.00 +0.086 C ATOM 10 N LIG 1 -0.779 -4.894 1.094 0.00 0.00 -0.241 NA ATOM 11 C LIG 1 -2.038 -4.866 1.610 0.00 0.00 +0.131 A ATOM 12 C LIG 1 -2.523 -3.584 1.624 0.00 0.00 +0.112 A ENDBRANCH 3 7 BRANCH 1 15 ATOM 13 N LIG 1 1.879 1.122 0.513 0.00 0.00 -0.304 N ATOM 14 H LIG 1 1.804 0.283 -0.042 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 0.744 1.675 1.059 0.00 0.00 +0.245 C ATOM 16 O LIG 1 0.683 2.807 1.523 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 3.127 1.856 0.435 0.00 0.00 +0.107 C BRANCH 17 24 ATOM 18 C LIG 1 5.740 -1.738 -2.048 0.00 0.00 +0.047 C ATOM 19 C LIG 1 5.167 -0.356 -1.971 0.00 0.00 -0.015 A ATOM 20 C LIG 1 5.371 0.544 -3.018 0.00 0.00 +0.126 A ATOM 21 F LIG 1 6.064 0.162 -4.100 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.867 1.838 -2.965 0.00 0.00 +0.039 A ATOM 23 C LIG 1 4.148 2.255 -1.845 0.00 0.00 +0.008 A ATOM 24 C LIG 1 3.935 1.381 -0.765 0.00 0.00 -0.027 A ATOM 25 C LIG 1 4.451 0.072 -0.844 0.00 0.00 +0.011 A ENDBRANCH 17 24 BRANCH 17 26 ATOM 26 C LIG 1 3.905 1.664 1.715 0.00 0.00 +0.014 C ATOM 27 C LIG 1 5.027 2.607 2.083 0.00 0.00 +0.006 C ATOM 28 C LIG 1 3.744 2.632 2.864 0.00 0.00 +0.006 C ENDBRANCH 17 26 ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -4.247 1.407 0.891 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 N LIG 1 -5.186 0.752 0.003 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -5.079 0.698 -1.393 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -4.144 1.127 -2.162 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -3.402 1.538 -1.595 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -6.255 0.063 -1.800 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -6.618 -0.108 -3.185 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -7.060 -0.197 -0.703 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -6.411 0.218 0.393 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7