REMARK Name = BDB047868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.492 -1.565 1.644 0.00 0.00 -0.341 N ATOM 2 C LIG 1 -0.818 -1.766 1.248 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.616 -0.964 2.070 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -3.012 -0.962 1.880 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.587 -1.760 0.877 0.00 0.00 -0.044 A ATOM 6 C LIG 1 -2.765 -2.551 0.070 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.753 -0.288 2.974 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -1.376 -2.572 0.242 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.534 -0.683 2.698 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.671 -2.207 1.074 0.00 0.00 +0.180 C BRANCH 10 13 ATOM 11 C LIG 1 0.904 -0.105 -1.475 0.00 0.00 +0.088 C ATOM 12 C LIG 1 2.151 -0.412 -0.751 0.00 0.00 +0.127 A ATOM 13 C LIG 1 2.497 -1.250 0.290 0.00 0.00 +0.102 A ATOM 14 N LIG 1 3.849 -1.116 0.548 0.00 0.00 -0.212 NA ATOM 15 C LIG 1 4.261 -0.207 -0.315 0.00 0.00 +0.228 A ATOM 16 O LIG 1 3.274 0.260 -1.142 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 5.600 0.346 -0.504 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.872 1.317 -1.478 0.00 0.00 +0.014 A ATOM 19 C LIG 1 7.165 1.830 -1.637 0.00 0.00 +0.013 A ATOM 20 C LIG 1 8.217 1.378 -0.828 0.00 0.00 +0.055 A ATOM 21 C LIG 1 7.946 0.414 0.153 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.653 -0.097 0.309 0.00 0.00 +0.014 A BRANCH 20 23 ATOM 23 C LIG 1 9.606 1.948 -0.984 0.00 0.00 +0.417 C ATOM 24 F LIG 1 9.886 2.331 -2.262 0.00 0.00 -0.166 F ATOM 25 F LIG 1 9.803 3.051 -0.211 0.00 0.00 -0.166 F ATOM 26 F LIG 1 10.588 1.068 -0.639 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 C LIG 1 -5.085 -1.734 0.654 0.00 0.00 +0.078 C BRANCH 27 28 ATOM 28 C LIG 1 -5.506 -0.566 -0.251 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 -6.903 -0.851 -0.804 0.00 0.00 +0.334 C ATOM 30 O LIG 1 -7.937 -0.241 -0.582 0.00 0.00 -0.248 OA BRANCH 29 31 ATOM 31 O LIG 1 -6.920 -1.894 -1.665 0.00 0.00 -0.479 OA ATOM 32 H LIG 1 -7.860 -1.942 -1.944 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 O LIG 1 -5.500 0.631 0.537 0.00 0.00 -0.362 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.904 1.762 -0.104 0.00 0.00 +0.113 C ATOM 35 C LIG 1 -5.796 2.309 -1.213 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -4.691 2.819 0.974 0.00 0.00 +0.037 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 10