REMARK Name = BDB054511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 -1.994 0.284 0.00 0.00 +0.239 C ATOM 2 N LIG 1 0.344 -2.592 1.125 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.272 -1.796 1.944 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.610 -2.720 3.117 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.508 -4.110 2.499 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.313 -3.978 1.569 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.540 -0.774 0.085 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.533 -1.363 1.153 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.267 -0.806 -0.081 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.324 -0.428 -0.194 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 3.669 -1.411 1.621 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.315 -0.160 -0.866 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C LIG 1 3.340 1.313 -0.406 0.00 0.00 +0.234 C ATOM 14 N LIG 1 4.546 1.731 0.109 0.00 0.00 -0.302 N ATOM 15 H LIG 1 5.369 1.185 -0.127 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 2.346 2.038 -0.451 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 4.796 3.135 0.415 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 C LIG 1 5.446 3.802 -0.811 0.00 0.00 +0.231 C ATOM 19 O LIG 1 6.012 3.183 -1.711 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 5.406 5.171 -0.838 0.00 0.00 -0.328 N ATOM 21 H LIG 1 4.671 5.667 -0.352 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.738 5.588 -1.700 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 5.644 3.319 1.684 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 6.973 2.596 1.678 0.00 0.00 -0.045 A ATOM 25 C LIG 1 8.118 3.211 1.155 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.339 2.532 1.136 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.426 1.235 1.639 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.293 0.615 2.160 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.071 1.290 2.180 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 30 C LIG 1 3.012 -0.260 -2.377 0.00 0.00 +0.012 C ATOM 31 C LIG 1 4.089 0.444 -3.210 0.00 0.00 +0.009 C ATOM 32 C LIG 1 2.908 -1.724 -2.821 0.00 0.00 +0.009 C ENDBRANCH 12 30 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 33 ATOM 33 C LIG 1 -1.548 -2.890 -0.489 0.00 0.00 +0.185 C BRANCH 33 35 ATOM 34 C LIG 1 -3.756 -2.046 0.208 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -2.752 -2.092 -0.737 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -2.634 -1.281 -1.334 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -3.783 -2.791 1.188 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -4.790 -0.926 -0.005 0.00 0.00 +0.163 C BRANCH 38 41 ATOM 39 C LIG 1 -8.128 -2.588 0.656 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -6.972 -2.052 -0.144 0.00 0.00 +0.211 C ATOM 41 N LIG 1 -6.046 -1.360 0.605 0.00 0.00 -0.304 N ATOM 42 H LIG 1 -5.991 -1.608 1.586 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -6.871 -2.238 -1.353 0.00 0.00 -0.276 OA ENDBRANCH 38 41 BRANCH 38 44 ATOM 44 C LIG 1 -4.238 0.349 0.652 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 -5.078 1.574 0.381 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -6.017 2.017 1.324 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -6.803 3.157 1.089 0.00 0.00 -0.018 A ATOM 48 C LIG 1 -6.646 3.867 -0.123 0.00 0.00 -0.018 A ATOM 49 C LIG 1 -7.428 5.010 -0.356 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -8.353 5.447 0.593 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -8.510 4.747 1.786 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -5.710 3.416 -1.066 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -7.740 3.609 2.032 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -4.936 2.281 -0.818 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 55 ATOM 55 C LIG 1 -0.876 -3.319 -1.794 0.00 0.00 +0.204 C BRANCH 55 56 ATOM 56 O LIG 1 -1.738 -4.188 -2.518 0.00 0.00 -0.284 OA BRANCH 56 57 ATOM 57 P LIG 1 -1.058 -5.104 -3.636 0.00 0.00 +0.472 P ATOM 58 O LIG 1 -0.016 -4.458 -4.479 0.00 0.00 -0.228 OA BRANCH 57 59 ATOM 59 O LIG 1 -2.297 -5.740 -4.406 0.00 0.00 -0.303 OA ATOM 60 H LIG 1 -2.967 -6.075 -3.784 0.00 0.00 +0.222 HD ENDBRANCH 57 59 BRANCH 57 61 ATOM 61 O LIG 1 -0.506 -6.366 -2.828 0.00 0.00 -0.303 OA ATOM 62 H LIG 1 0.133 -6.857 -3.379 0.00 0.00 +0.222 HD ENDBRANCH 57 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 19