REMARK Name = BDB044260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.513 -1.230 -1.996 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.042 0.228 -0.072 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.466 0.111 -1.389 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.149 0.803 -1.701 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.606 -0.741 0.544 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.124 1.649 0.498 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -2.869 3.324 0.697 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.543 1.985 0.691 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.839 1.568 1.571 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.287 4.133 1.429 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.822 3.812 -0.404 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C LIG 1 -2.389 3.765 -2.459 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -3.008 4.460 -1.441 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.508 5.283 -1.116 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.477 2.547 -2.583 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.561 4.632 -3.446 0.00 0.00 +0.165 C BRANCH 16 19 ATOM 17 C LIG 1 -0.325 6.910 -5.034 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -1.352 7.106 -3.963 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -1.689 6.070 -3.135 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -2.541 6.342 -2.655 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.926 8.187 -3.819 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -0.126 4.079 -3.450 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 0.230 3.485 -4.774 0.00 0.00 +0.061 A ATOM 24 N LIG 1 1.072 4.137 -5.639 0.00 0.00 -0.241 NA ATOM 25 C LIG 1 1.132 3.389 -6.714 0.00 0.00 +0.196 A ATOM 26 N LIG 1 0.369 2.263 -6.577 0.00 0.00 -0.351 N ATOM 27 H LIG 1 0.269 1.529 -7.264 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -0.201 2.302 -5.335 0.00 0.00 +0.107 A ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 29 ATOM 29 C LIG 1 -4.853 2.802 -0.922 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 -5.980 2.528 0.042 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -6.104 1.269 0.647 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -7.143 1.012 1.540 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.073 2.007 1.838 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.965 3.258 1.234 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.922 3.517 0.344 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 11 29 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 36 ATOM 36 C LIG 1 -0.155 1.848 1.686 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -0.710 1.906 3.085 0.00 0.00 -0.019 A ATOM 38 C LIG 1 -1.335 0.894 3.877 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -1.643 1.456 5.125 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -2.281 0.702 6.136 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -2.604 -0.632 5.878 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -2.286 -1.211 4.656 0.00 0.00 +0.001 A ATOM 43 N LIG 1 -1.176 2.758 5.126 0.00 0.00 -0.289 N ATOM 44 C LIG 1 -1.246 3.649 6.201 0.00 0.00 +0.348 C ATOM 45 O LIG 1 -0.782 4.780 6.087 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -1.651 -0.466 3.659 0.00 0.00 +0.010 A ATOM 47 C LIG 1 -0.635 3.028 3.890 0.00 0.00 +0.098 A ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -0.062 -1.740 -2.142 0.00 0.00 +0.234 C ATOM 49 N LIG 1 0.853 -0.774 -2.517 0.00 0.00 -0.302 N ATOM 50 H LIG 1 0.537 0.184 -2.377 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 0.243 -2.928 -2.034 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 2.283 -0.971 -2.237 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 2.702 0.204 -1.317 0.00 0.00 +0.234 C ATOM 54 N LIG 1 3.872 0.182 -0.614 0.00 0.00 -0.302 N ATOM 55 H LIG 1 4.054 1.058 -0.136 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 1.960 1.183 -1.156 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 4.972 -0.784 -0.709 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 C LIG 1 4.630 -2.135 -0.041 0.00 0.00 +0.234 C ATOM 59 N LIG 1 3.590 -2.081 0.860 0.00 0.00 -0.302 N ATOM 60 H LIG 1 3.237 -1.166 1.117 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 5.284 -3.151 -0.255 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 3.214 -3.224 1.704 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 1.774 -2.913 2.130 0.00 0.00 +0.231 C ATOM 64 O LIG 1 1.477 -2.320 3.163 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 0.825 -3.202 1.187 0.00 0.00 -0.328 N ATOM 66 H LIG 1 -0.073 -2.748 1.327 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 1.080 -3.318 0.209 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 4.166 -3.359 2.897 0.00 0.00 +0.069 C BRANCH 68 69 ATOM 69 C LIG 1 4.014 -4.655 3.633 0.00 0.00 -0.019 A ATOM 70 C LIG 1 3.372 -4.871 4.889 0.00 0.00 +0.004 A ATOM 71 C LIG 1 3.491 -6.230 5.204 0.00 0.00 +0.056 A ATOM 72 C LIG 1 2.979 -6.753 6.408 0.00 0.00 +0.027 A ATOM 73 C LIG 1 2.330 -5.884 7.291 0.00 0.00 +0.002 A ATOM 74 C LIG 1 2.200 -4.535 6.992 0.00 0.00 +0.001 A ATOM 75 N LIG 1 4.198 -6.837 4.171 0.00 0.00 -0.289 N ATOM 76 C LIG 1 4.566 -8.187 4.120 0.00 0.00 +0.348 C ATOM 77 O LIG 1 5.269 -8.588 3.207 0.00 0.00 -0.276 OA ATOM 78 C LIG 1 2.709 -4.019 5.798 0.00 0.00 +0.010 A ATOM 79 C LIG 1 4.498 -5.885 3.222 0.00 0.00 +0.098 A ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 80 ATOM 80 C LIG 1 6.291 -0.229 -0.116 0.00 0.00 +0.012 C ATOM 81 C LIG 1 6.811 0.950 -0.943 0.00 0.00 +0.009 C ATOM 82 C LIG 1 6.186 0.179 1.359 0.00 0.00 +0.009 C ENDBRANCH 57 80 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 83 ATOM 83 C LIG 1 3.083 -1.185 -3.532 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 3.854 -0.019 -4.112 0.00 0.00 -0.045 A ATOM 85 C LIG 1 3.306 1.260 -4.230 0.00 0.00 +0.004 A ATOM 86 C LIG 1 4.048 2.311 -4.772 0.00 0.00 +0.000 A ATOM 87 C LIG 1 5.342 2.090 -5.232 0.00 0.00 +0.000 A ATOM 88 C LIG 1 5.894 0.817 -5.152 0.00 0.00 +0.000 A ATOM 89 C LIG 1 5.151 -0.232 -4.605 0.00 0.00 +0.004 A ENDBRANCH 83 84 ENDBRANCH 52 83 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 90 ATOM 90 C LIG 1 -2.185 -1.235 -3.378 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 -3.692 -1.295 -3.282 0.00 0.00 -0.045 A ATOM 92 C LIG 1 -4.329 -2.517 -3.012 0.00 0.00 +0.004 A ATOM 93 C LIG 1 -5.719 -2.575 -2.884 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -6.481 -1.413 -3.021 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -5.859 -0.198 -3.297 0.00 0.00 +0.000 A ATOM 96 C LIG 1 -4.469 -0.139 -3.429 0.00 0.00 +0.004 A ENDBRANCH 90 91 ENDBRANCH 1 90 TORSDOF 27