REMARK Name = BDB010074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.830 -1.577 -0.322 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.745 -0.734 -0.123 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.353 -1.297 -0.744 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.120 -2.518 -1.200 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.628 -3.436 -1.825 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.898 -3.047 -1.973 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.442 -1.871 -1.581 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.686 -0.944 -0.966 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.446 -2.679 -0.934 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.754 -3.065 2.380 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.101 -2.046 1.493 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.804 -2.259 1.006 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.194 -1.331 0.152 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.915 -0.202 -0.253 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.211 0.013 0.217 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.801 -0.905 1.086 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.812 -4.034 -2.651 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.513 -5.131 -3.092 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.094 -3.605 -2.748 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.546 -4.340 -3.209 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.221 0.294 -0.659 0.00 0.00 -0.322 N ATOM 22 H LIG 1 1.631 0.855 -0.059 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.635 0.486 -0.275 0.00 0.00 +0.100 C ATOM 24 C LIG 1 4.659 -0.152 -1.209 0.00 0.00 +0.030 C BRANCH 23 25 ATOM 25 C LIG 1 3.844 0.216 1.253 0.00 0.00 +0.078 C ATOM 26 C LIG 1 3.653 -1.246 1.666 0.00 0.00 +0.043 C ATOM 27 C LIG 1 5.226 0.693 1.721 0.00 0.00 +0.043 C BRANCH 25 28 ATOM 28 O LIG 1 2.852 0.983 1.977 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 3.109 1.920 1.923 0.00 0.00 +0.210 HD ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 -0.739 0.400 0.793 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.061 1.732 0.152 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.679 2.717 0.940 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.979 3.977 0.413 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.652 4.291 -0.912 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.030 3.314 -1.700 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.731 2.054 -1.172 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -1.997 5.642 -1.489 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.150 6.032 -2.482 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.247 5.671 -2.027 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.965 6.640 -0.562 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10