REMARK Name = BDB017769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.022 -0.500 -0.915 0.00 0.00 +0.159 A ATOM 2 N LIG 1 0.110 -0.272 -1.930 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.788 -0.273 -3.134 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.107 -0.536 -2.780 0.00 0.00 +0.092 A ATOM 5 C LIG 1 3.091 -0.606 -3.774 0.00 0.00 +0.068 A ATOM 6 C LIG 1 2.706 -0.412 -5.099 0.00 0.00 +0.126 A ATOM 7 C LIG 1 1.384 -0.156 -5.447 0.00 0.00 +0.040 A ATOM 8 F LIG 1 3.632 -0.479 -6.066 0.00 0.00 -0.205 F ATOM 9 C LIG 1 0.390 -0.082 -4.467 0.00 0.00 +0.031 A ATOM 10 N LIG 1 2.223 -0.698 -1.424 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 21 ATOM 11 C LIG 1 1.410 -1.392 1.463 0.00 0.00 -0.010 A ATOM 12 C LIG 1 0.655 -1.268 2.682 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -0.337 -0.317 2.460 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -1.250 0.083 3.443 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -1.141 -0.514 4.695 0.00 0.00 +0.125 A ATOM 16 C LIG 1 -0.176 -1.474 4.961 0.00 0.00 +0.039 A ATOM 17 F LIG 1 -2.000 -0.164 5.664 0.00 0.00 -0.205 F ATOM 18 N LIG 1 -0.209 0.104 1.157 0.00 0.00 -0.351 N ATOM 19 H LIG 1 -0.814 0.806 0.755 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 0.724 -1.865 3.961 0.00 0.00 +0.013 A ATOM 21 C LIG 1 0.761 -0.614 0.499 0.00 0.00 +0.087 A BRANCH 11 22 ATOM 22 C LIG 1 2.619 -2.264 1.253 0.00 0.00 +0.060 C BRANCH 22 25 ATOM 23 C LIG 1 5.388 0.154 1.098 0.00 0.00 +0.236 C ATOM 24 N LIG 1 4.180 -0.273 1.674 0.00 0.00 -0.294 N ATOM 25 C LIG 1 3.988 -1.724 1.746 0.00 0.00 +0.083 C ATOM 26 C LIG 1 4.311 -2.109 3.202 0.00 0.00 +0.061 C ATOM 27 C LIG 1 4.383 -0.802 3.979 0.00 0.00 +0.185 C ATOM 28 F LIG 1 3.547 -0.866 5.047 0.00 0.00 -0.244 F ATOM 29 C LIG 1 3.928 0.267 3.004 0.00 0.00 +0.145 C ATOM 30 O LIG 1 6.383 0.409 1.783 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 5.375 0.269 -0.449 0.00 0.00 +0.162 C BRANCH 31 33 ATOM 32 C LIG 1 6.001 2.653 -0.655 0.00 0.00 +0.230 C ATOM 33 N LIG 1 6.310 1.319 -0.822 0.00 0.00 -0.302 N ATOM 34 H LIG 1 7.301 1.111 -0.833 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 4.885 3.051 -0.336 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 7.233 3.583 -0.801 0.00 0.00 +0.137 C ATOM 37 C LIG 1 6.780 5.023 -1.038 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 9.437 3.657 -1.864 0.00 0.00 +0.101 C ATOM 39 N LIG 1 8.105 3.068 -1.886 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 7.656 3.260 -2.784 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 5.735 -1.042 -1.116 0.00 0.00 +0.018 C ATOM 42 C LIG 1 7.099 -1.671 -0.950 0.00 0.00 +0.006 C ATOM 43 C LIG 1 6.675 -1.164 -2.299 0.00 0.00 +0.006 C ENDBRANCH 31 41 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 11 22 ENDBRANCH 1 21 BRANCH 2 44 ATOM 44 C LIG 1 -1.320 -0.065 -1.810 0.00 0.00 +0.146 C BRANCH 44 45 ATOM 45 C LIG 1 -2.098 -1.296 -1.320 0.00 0.00 +0.099 C ATOM 46 N LIG 1 -3.531 -1.040 -1.135 0.00 0.00 -0.292 N ATOM 47 C LIG 1 -3.979 -0.078 -0.252 0.00 0.00 +0.237 C ATOM 48 O LIG 1 -3.180 0.581 0.422 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -4.327 -2.158 -1.635 0.00 0.00 +0.145 C ATOM 50 C LIG 1 -3.312 -3.238 -1.985 0.00 0.00 +0.185 C ATOM 51 F LIG 1 -3.718 -3.967 -3.046 0.00 0.00 -0.244 F ATOM 52 C LIG 1 -2.068 -2.443 -2.336 0.00 0.00 +0.063 C BRANCH 47 53 ATOM 53 C LIG 1 -5.505 0.152 -0.124 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 C LIG 1 -5.857 1.624 -0.456 0.00 0.00 +0.018 C ATOM 55 C LIG 1 -5.528 1.977 -1.925 0.00 0.00 +0.006 C ATOM 56 C LIG 1 -6.724 1.775 -2.848 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -7.903 2.668 -2.458 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -7.914 3.041 -0.975 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -7.337 1.922 -0.116 0.00 0.00 +0.006 C ENDBRANCH 53 54 BRANCH 53 60 ATOM 60 N LIG 1 -5.815 -0.160 1.266 0.00 0.00 -0.302 N ATOM 61 H LIG 1 -5.172 0.189 1.976 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 -6.449 -1.330 1.627 0.00 0.00 +0.230 C ATOM 63 O LIG 1 -6.970 -2.098 0.823 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 -6.447 -1.581 3.147 0.00 0.00 +0.137 C ATOM 65 C LIG 1 -7.358 -0.566 3.834 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 66 N LIG 1 -5.063 -1.433 3.665 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 -5.092 -1.377 4.684 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -4.243 -2.589 3.300 0.00 0.00 +0.101 C ENDBRANCH 64 66 ENDBRANCH 62 64 ENDBRANCH 53 60 ENDBRANCH 47 53 ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 15