REMARK Name = BDB020731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.114 2.953 -1.452 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -1.216 1.942 -1.148 0.00 0.00 +0.055 A ATOM 3 N LIG 1 -1.900 0.723 -1.098 0.00 0.00 -0.318 N ATOM 4 C LIG 1 -1.291 -0.511 -0.721 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.053 -0.512 -0.472 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.789 0.755 -0.593 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.872 -1.706 -0.047 0.00 0.00 +0.046 C ATOM 8 C LIG 1 -3.205 0.982 -1.479 0.00 0.00 +0.092 A ATOM 9 C LIG 1 0.183 1.917 -0.895 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -3.364 2.333 -1.689 0.00 0.00 +0.028 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -1.150 7.062 -1.640 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -0.813 6.353 -0.545 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -1.134 5.035 -0.518 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -1.784 4.363 -1.545 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -2.147 5.113 -2.659 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -1.830 6.472 -2.705 0.00 0.00 +0.044 A BRANCH 11 18 ATOM 17 C LIG 1 -0.101 8.948 -0.593 0.00 0.00 +0.127 C ATOM 18 N LIG 1 -0.870 8.438 -1.716 0.00 0.00 -0.332 N ATOM 19 H LIG 1 -0.415 8.631 -2.603 0.00 0.00 +0.147 HD ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 6 20 ATOM 20 C LIG 1 2.260 0.878 -0.376 0.00 0.00 +0.245 C ATOM 21 N LIG 1 3.005 0.302 -1.372 0.00 0.00 -0.307 N ATOM 22 H LIG 1 2.542 -0.201 -2.120 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 2.718 1.479 0.587 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 4.448 0.222 -1.315 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 4.859 -1.133 -0.835 0.00 0.00 +0.075 A ATOM 26 C LIG 1 4.585 -2.282 -1.747 0.00 0.00 +0.257 A ATOM 27 O LIG 1 4.059 -2.129 -2.845 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 4.947 -3.527 -1.294 0.00 0.00 -0.326 N ATOM 29 H LIG 1 4.740 -4.295 -1.922 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 5.538 -3.774 -0.076 0.00 0.00 +0.019 A ATOM 31 C LIG 1 5.832 -5.202 0.264 0.00 0.00 +0.063 C ATOM 32 C LIG 1 5.811 -2.740 0.733 0.00 0.00 +0.067 A ATOM 33 C LIG 1 5.493 -1.390 0.324 0.00 0.00 +0.132 A BRANCH 33 34 ATOM 34 O LIG 1 5.787 -0.401 1.238 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 7.175 -0.077 1.245 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 6 20 BRANCH 4 36 ATOM 36 C LIG 1 -2.202 -1.748 -0.590 0.00 0.00 +0.101 C ATOM 37 C LIG 1 -1.943 -2.649 -1.814 0.00 0.00 +0.031 C BRANCH 36 38 ATOM 38 N LIG 1 -2.080 -2.441 0.720 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -2.331 -1.507 1.851 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -2.784 -2.208 3.152 0.00 0.00 +0.100 C ATOM 41 N LIG 1 -4.035 -2.981 3.014 0.00 0.00 -0.292 NA ATOM 42 C LIG 1 -4.242 -3.418 1.618 0.00 0.00 +0.100 C ATOM 43 C LIG 1 -2.915 -3.653 0.862 0.00 0.00 +0.100 C BRANCH 41 44 ATOM 44 C LIG 1 -5.210 -2.241 3.546 0.00 0.00 +0.198 C BRANCH 44 45 ATOM 45 C LIG 1 -6.587 -2.936 3.508 0.00 0.00 +0.402 C ATOM 46 F LIG 1 -7.512 -2.179 4.147 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -6.565 -4.144 4.111 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -7.024 -3.110 2.239 0.00 0.00 -0.169 F ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 4 36 TORSDOF 10