REMARK Name = BDB041530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.575 -1.446 0.527 0.00 0.00 +0.132 A ATOM 2 N LIG 1 1.345 -1.574 1.066 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 0.572 -2.561 0.577 0.00 0.00 +0.217 A ATOM 4 C LIG 1 0.959 -3.450 -0.412 0.00 0.00 +0.071 A ATOM 5 C LIG 1 2.223 -3.336 -1.008 0.00 0.00 -0.028 A ATOM 6 C LIG 1 3.026 -2.302 -0.483 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.552 2.622 2.527 0.00 0.00 -0.032 A ATOM 8 C LIG 1 5.576 2.803 3.538 0.00 0.00 +0.017 A ATOM 9 C LIG 1 4.351 2.103 3.534 0.00 0.00 +0.061 A ATOM 10 C LIG 1 4.133 1.210 2.492 0.00 0.00 -0.006 A ATOM 11 C LIG 1 2.958 0.323 2.211 0.00 0.00 +0.151 C ATOM 12 N LIG 1 3.395 -0.430 1.045 0.00 0.00 -0.248 N ATOM 13 C LIG 1 4.639 -0.024 0.588 0.00 0.00 +0.253 C ATOM 14 O LIG 1 5.317 -0.415 -0.346 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 5.094 1.026 1.505 0.00 0.00 +0.043 A ATOM 16 C LIG 1 6.284 1.726 1.479 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 3.321 2.289 4.619 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.135 2.731 4.125 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.048 1.124 5.270 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.688 3.179 5.580 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 7.818 3.467 2.564 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 12.178 4.303 0.385 0.00 0.00 +0.009 C ATOM 23 C LIG 1 10.860 3.530 0.338 0.00 0.00 +0.000 C ATOM 24 C LIG 1 9.951 3.976 1.502 0.00 0.00 +0.088 C ATOM 25 N LIG 1 8.931 2.951 1.749 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 9.552 1.746 2.336 0.00 0.00 +0.085 C ATOM 27 C LIG 1 10.934 1.425 1.741 0.00 0.00 +0.016 C ATOM 28 C LIG 1 11.102 2.005 0.340 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 2.695 -4.359 -2.198 0.00 0.00 +0.049 C ATOM 30 C LIG 1 1.612 -4.828 -3.211 0.00 0.00 +0.174 C ATOM 31 O LIG 1 1.511 -6.124 -2.567 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 2.707 -5.860 -1.798 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 4.005 -3.951 -2.902 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 3.904 -2.645 -3.615 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.926 -1.741 -3.750 0.00 0.00 -0.320 N ATOM 36 C LIG 1 6.279 -1.875 -3.278 0.00 0.00 +0.151 C ATOM 37 C LIG 1 4.411 -0.675 -4.417 0.00 0.00 +0.224 A ATOM 38 N LIG 1 3.150 -0.911 -4.695 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 2.830 -2.150 -4.194 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 O LIG 1 -0.672 -2.712 1.133 0.00 0.00 -0.474 OA BRANCH 40 41 ATOM 41 C LIG 1 -1.550 -1.686 0.655 0.00 0.00 +0.258 C BRANCH 41 42 ATOM 42 C LIG 1 -2.292 -1.044 1.831 0.00 0.00 +0.201 C BRANCH 42 43 ATOM 43 O LIG 1 -2.989 -1.949 2.693 0.00 0.00 -0.374 OA BRANCH 43 44 ATOM 44 C LIG 1 -3.876 -2.889 2.082 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 -5.025 -2.270 1.277 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 -5.867 -1.502 2.141 0.00 0.00 -0.375 OA BRANCH 46 47 ATOM 47 C LIG 1 -7.164 -1.256 1.598 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 C LIG 1 -7.159 -0.220 0.470 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 -8.474 -0.009 -0.046 0.00 0.00 -0.376 OA BRANCH 49 50 ATOM 50 C LIG 1 -9.242 0.943 0.705 0.00 0.00 +0.178 C BRANCH 50 51 ATOM 51 C LIG 1 -9.187 2.311 0.018 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 N LIG 1 -9.802 2.284 -1.299 0.00 0.00 -0.313 N ATOM 53 H LIG 1 -9.281 1.807 -2.026 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -11.174 2.348 -1.438 0.00 0.00 +0.215 C ATOM 55 O LIG 1 -11.933 2.554 -0.496 0.00 0.00 -0.276 OA BRANCH 54 56 ATOM 56 C LIG 1 -11.635 2.157 -2.867 0.00 0.00 +0.115 C BRANCH 56 57 ATOM 57 C LIG 1 -13.158 2.126 -2.994 0.00 0.00 +0.126 C BRANCH 57 58 ATOM 58 N LIG 1 -13.809 0.998 -2.347 0.00 0.00 -0.235 N ATOM 59 C LIG 1 -15.025 1.085 -1.745 0.00 0.00 +0.246 C ATOM 60 O LIG 1 -15.746 2.054 -1.606 0.00 0.00 -0.270 OA ATOM 61 C LIG 1 -15.402 -0.270 -1.330 0.00 0.00 +0.073 C ATOM 62 C LIG 1 -14.476 -1.106 -1.799 0.00 0.00 +0.073 C ATOM 63 C LIG 1 -13.481 -0.306 -2.515 0.00 0.00 +0.246 C ATOM 64 O LIG 1 -12.570 -0.795 -3.162 0.00 0.00 -0.270 OA ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 3 40 TORSDOF 23