REMARK Name = BDB055224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 -1.141 1.054 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.543 -0.756 -0.172 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.408 0.222 0.076 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.306 -1.703 0.349 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.118 -2.913 0.225 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.866 -1.093 -0.704 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 2.826 -0.285 0.199 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.013 -0.904 0.515 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.351 -1.617 -0.124 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.516 0.823 0.640 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.048 -0.204 1.279 0.00 0.00 +0.165 C BRANCH 11 12 ATOM 12 C LIG 1 5.964 0.602 0.334 0.00 0.00 +0.234 C ATOM 13 N LIG 1 6.672 1.618 0.945 0.00 0.00 -0.304 N ATOM 14 H LIG 1 6.792 1.574 1.950 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 6.086 0.350 -0.863 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 7.710 2.351 0.217 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 8.993 1.549 0.433 0.00 0.00 +0.150 C ATOM 18 O LIG 1 9.371 1.225 1.562 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 9.743 1.130 -0.803 0.00 0.00 +0.088 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 7.813 3.778 0.770 0.00 0.00 +0.030 C BRANCH 20 21 ATOM 21 C LIG 1 8.765 4.703 -0.000 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 10.230 4.691 0.467 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 10.412 5.264 1.875 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 11.820 5.340 2.235 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 12.326 5.898 1.551 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 12.232 4.410 2.207 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 5.867 -1.166 2.162 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 6.343 -2.397 1.456 0.00 0.00 +0.038 A ATOM 29 N LIG 1 5.958 -3.665 1.823 0.00 0.00 -0.348 N ATOM 30 H LIG 1 5.347 -3.909 2.592 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 6.544 -4.543 0.956 0.00 0.00 +0.196 A ATOM 32 N LIG 1 7.283 -3.921 0.067 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 7.185 -2.589 0.379 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 34 ATOM 34 C LIG 1 1.996 -0.726 -2.201 0.00 0.00 +0.015 C ATOM 35 C LIG 1 3.313 -1.262 -2.772 0.00 0.00 +0.010 C BRANCH 34 37 ATOM 36 C LIG 1 0.819 -0.902 -4.489 0.00 0.00 +0.004 C ATOM 37 C LIG 1 0.791 -1.264 -3.010 0.00 0.00 +0.002 C ENDBRANCH 34 37 ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 N LIG 1 -2.673 -1.816 0.403 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -2.557 -2.809 0.222 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.708 -1.119 -0.171 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -3.850 0.095 -0.030 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.668 -1.961 -1.039 0.00 0.00 +0.165 C BRANCH 42 43 ATOM 43 N LIG 1 -5.839 -1.111 -1.247 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -5.646 -0.113 -1.301 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -7.143 -1.523 -1.138 0.00 0.00 +0.234 C ATOM 46 O LIG 1 -7.444 -2.718 -1.137 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 -8.195 -0.389 -1.180 0.00 0.00 +0.163 C BRANCH 47 48 ATOM 48 N LIG 1 -7.660 0.810 -0.523 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -7.015 1.404 -1.032 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 -7.668 0.929 0.856 0.00 0.00 +0.234 C ATOM 51 O LIG 1 -8.251 0.141 1.593 0.00 0.00 -0.274 OA BRANCH 50 52 ATOM 52 C LIG 1 -6.726 2.022 1.367 0.00 0.00 +0.162 C ATOM 53 N LIG 1 -6.571 3.293 0.655 0.00 0.00 -0.290 N ATOM 54 C LIG 1 -7.603 4.112 0.207 0.00 0.00 +0.213 C ATOM 55 O LIG 1 -7.385 5.253 -0.208 0.00 0.00 -0.276 OA ATOM 56 C LIG 1 -9.013 3.585 0.195 0.00 0.00 +0.109 C ATOM 57 C LIG 1 -5.530 4.005 1.388 0.00 0.00 +0.108 C ATOM 58 C LIG 1 -5.845 3.668 2.860 0.00 0.00 +0.021 C ATOM 59 C LIG 1 -6.795 2.447 2.823 0.00 0.00 +0.033 C ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 60 ATOM 60 C LIG 1 -8.676 -0.116 -2.616 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C LIG 1 -7.624 0.439 -3.554 0.00 0.00 -0.045 A ATOM 62 C LIG 1 -6.856 -0.425 -4.346 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -5.853 0.077 -5.178 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -5.615 1.447 -5.238 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -6.388 2.318 -4.472 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -7.391 1.819 -3.636 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 47 60 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 67 ATOM 67 C LIG 1 -3.961 -2.323 -2.354 0.00 0.00 +0.086 C BRANCH 67 68 ATOM 68 C LIG 1 -4.636 -3.335 -3.224 0.00 0.00 +0.038 A ATOM 69 N LIG 1 -5.839 -3.944 -2.961 0.00 0.00 -0.348 N ATOM 70 H LIG 1 -6.454 -3.774 -2.169 0.00 0.00 +0.166 HD ATOM 71 C LIG 1 -6.117 -4.790 -3.996 0.00 0.00 +0.196 A ATOM 72 N LIG 1 -5.160 -4.781 -4.895 0.00 0.00 -0.244 NA ATOM 73 C LIG 1 -4.240 -3.881 -4.430 0.00 0.00 +0.133 A ENDBRANCH 67 68 ENDBRANCH 42 67 ENDBRANCH 40 42 ENDBRANCH 1 38 BRANCH 1 74 ATOM 74 C LIG 1 -1.558 -1.429 2.559 0.00 0.00 +0.032 C BRANCH 74 75 ATOM 75 C LIG 1 -0.584 -0.564 3.378 0.00 0.00 +0.007 C BRANCH 75 76 ATOM 76 C LIG 1 0.868 -1.057 3.432 0.00 0.00 +0.035 C BRANCH 76 77 ATOM 77 C LIG 1 1.054 -2.357 4.173 0.00 0.00 -0.047 A ATOM 78 C LIG 1 1.023 -2.388 5.576 0.00 0.00 +0.003 A ATOM 79 C LIG 1 1.177 -3.592 6.263 0.00 0.00 +0.000 A ATOM 80 C LIG 1 1.373 -4.777 5.556 0.00 0.00 +0.000 A ATOM 81 C LIG 1 1.413 -4.757 4.163 0.00 0.00 +0.000 A ATOM 82 C LIG 1 1.254 -3.553 3.473 0.00 0.00 +0.003 A ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 1 74 TORSDOF 30