REMARK Name = BDB037766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.089 0.869 1.524 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.135 -0.445 1.036 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.211 -0.992 0.368 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.975 -2.386 0.343 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.201 -2.677 0.923 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.374 -0.185 -0.088 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -1.987 1.309 -0.095 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.785 -1.476 1.173 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.143 1.721 1.140 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.363 2.804 1.698 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.830 -3.437 -0.230 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.778 -4.686 0.392 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -2.229 -4.861 1.776 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.092 -6.372 1.979 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -2.360 -6.981 0.606 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -2.216 -5.831 -0.382 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -2.486 -3.240 -1.252 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -1.535 -4.134 2.856 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -1.045 -3.583 3.755 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.542 -0.568 0.817 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.724 -1.044 0.216 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.829 -1.402 0.988 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.763 -1.289 2.369 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -6.822 -1.636 3.112 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -4.615 -0.819 2.990 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -3.510 -0.454 2.218 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 2.194 -1.433 1.322 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.931 -0.360 0.807 0.00 0.00 +0.073 A ATOM 29 C LIG 1 4.325 -0.377 0.884 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.979 -1.429 1.529 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.246 -2.505 2.030 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.857 -2.522 1.906 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.959 0.697 0.316 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 6.171 0.343 -0.370 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 6.515 1.467 -1.363 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 7.592 1.124 -2.313 0.00 0.00 -0.295 NA ATOM 37 C LIG 1 8.853 0.820 -1.632 0.00 0.00 +0.105 C BRANCH 36 38 ATOM 38 C LIG 1 7.664 2.183 -3.356 0.00 0.00 +0.108 C ATOM 39 C LIG 1 8.631 3.338 -3.068 0.00 0.00 +0.181 C ATOM 40 O LIG 1 9.643 2.760 -3.935 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 8.663 1.825 -4.465 0.00 0.00 +0.181 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 42 ATOM 42 N LIG 1 -3.120 2.233 -0.202 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -3.115 3.004 0.461 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.909 2.288 -1.326 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -3.761 1.524 -2.272 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -4.955 3.348 -1.367 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -5.449 3.747 -2.618 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -6.441 4.736 -2.720 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -6.948 5.310 -1.543 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -6.469 4.909 -0.295 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -5.477 3.930 -0.205 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -6.971 5.143 -4.074 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -7.731 6.274 -4.035 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -5.980 5.394 -4.974 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -7.757 4.184 -4.635 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 7 42 BRANCH 1 57 ATOM 56 C LIG 1 0.052 0.861 4.005 0.00 0.00 +0.025 C ATOM 57 C LIG 1 0.702 1.279 2.692 0.00 0.00 +0.112 C ENDBRANCH 1 57 TORSDOF 13