REMARK Name = BDB054166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.553 -0.181 -0.808 0.00 0.00 +0.100 C ATOM 2 C LIG 1 0.140 -1.002 0.472 0.00 0.00 +0.069 C ATOM 3 C LIG 1 1.063 -2.242 0.619 0.00 0.00 +0.092 C ATOM 4 N LIG 1 1.149 -3.094 -0.572 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 1.812 -3.851 -0.399 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 1.537 -2.351 -1.760 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.632 -1.144 -2.013 0.00 0.00 +0.055 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.366 -1.318 0.597 0.00 0.00 -0.037 A ATOM 9 C LIG 1 -2.240 -0.474 1.328 0.00 0.00 -0.046 A ATOM 10 C LIG 1 -1.774 0.778 2.023 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.610 -0.792 1.414 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -4.149 -1.917 0.781 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -3.283 -2.753 0.077 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -1.920 -2.457 -0.015 0.00 0.00 +0.005 A BRANCH 12 15 ATOM 15 C LIG 1 -5.592 -2.188 0.823 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -6.469 -1.733 -0.191 0.00 0.00 -0.038 A ATOM 17 C LIG 1 -7.844 -2.007 -0.089 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -8.348 -2.734 0.989 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.488 -3.190 1.982 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.122 -2.917 1.901 0.00 0.00 +0.009 A BRANCH 16 21 ATOM 21 C LIG 1 -5.971 -0.924 -1.369 0.00 0.00 +0.054 C BRANCH 21 22 ATOM 22 C LIG 1 -5.931 0.574 -1.067 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 N LIG 1 -5.000 1.267 -1.942 0.00 0.00 -0.315 N ATOM 24 H LIG 1 -4.063 0.883 -1.991 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -5.122 2.619 -2.166 0.00 0.00 +0.210 C ATOM 26 O LIG 1 -6.065 3.301 -1.778 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -3.970 3.210 -2.934 0.00 0.00 +0.109 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 16 21 ENDBRANCH 12 15 ENDBRANCH 2 8 BRANCH 1 31 ATOM 28 C LIG 1 4.094 2.335 -0.096 0.00 0.00 -0.022 A ATOM 29 C LIG 1 2.986 2.376 0.754 0.00 0.00 +0.006 A ATOM 30 C LIG 1 1.874 1.562 0.515 0.00 0.00 +0.007 A ATOM 31 C LIG 1 1.825 0.671 -0.576 0.00 0.00 -0.015 A ATOM 32 C LIG 1 2.928 0.679 -1.444 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.046 1.490 -1.206 0.00 0.00 +0.006 A BRANCH 28 34 ATOM 34 C LIG 1 5.288 3.229 0.138 0.00 0.00 +0.195 C BRANCH 34 35 ATOM 35 O LIG 1 5.617 3.329 1.525 0.00 0.00 -0.369 OA BRANCH 35 36 ATOM 36 C LIG 1 6.354 2.208 2.046 0.00 0.00 +0.238 C BRANCH 36 37 ATOM 37 C LIG 1 7.852 2.245 1.720 0.00 0.00 +0.294 C ATOM 38 F LIG 1 8.364 3.472 2.005 0.00 0.00 -0.201 F ATOM 39 F LIG 1 8.051 2.062 0.386 0.00 0.00 -0.201 F BRANCH 37 40 ATOM 40 C LIG 1 8.651 1.188 2.488 0.00 0.00 +0.237 C BRANCH 40 42 ATOM 41 C LIG 1 8.297 -0.806 1.232 0.00 0.00 +0.194 C ATOM 42 O LIG 1 8.073 -0.126 2.462 0.00 0.00 -0.377 OA ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 1 31 BRANCH 1 43 ATOM 43 O LIG 1 -0.471 0.786 -1.139 0.00 0.00 -0.383 OA ATOM 44 H LIG 1 -0.033 1.543 -1.563 0.00 0.00 +0.211 HD ENDBRANCH 1 43 TORSDOF 13