REMARK Name = BDB054509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.788 0.314 -1.705 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -0.116 -0.324 -2.764 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.322 -0.030 -2.852 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.403 1.171 -3.784 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.353 0.816 -4.829 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.696 0.004 -4.064 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.546 1.475 -1.370 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.082 0.062 -1.504 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.296 0.714 -1.572 0.00 0.00 -0.300 N ATOM 10 H LIG 1 3.725 0.762 -2.487 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.672 -0.478 -0.479 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.236 0.771 -0.449 0.00 0.00 +0.187 C BRANCH 12 13 ATOM 13 C LIG 1 4.845 -0.617 -0.143 0.00 0.00 +0.236 C ATOM 14 N LIG 1 5.734 -0.635 0.903 0.00 0.00 -0.302 N ATOM 15 H LIG 1 5.813 0.209 1.470 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 4.614 -1.620 -0.818 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 6.486 -1.826 1.307 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 C LIG 1 5.595 -2.717 2.197 0.00 0.00 +0.231 C ATOM 19 O LIG 1 5.856 -3.018 3.357 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 4.478 -3.217 1.586 0.00 0.00 -0.328 N ATOM 21 H LIG 1 3.827 -3.768 2.127 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 4.205 -2.906 0.655 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 7.774 -1.449 2.057 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 8.755 -0.679 1.200 0.00 0.00 -0.045 A ATOM 25 C LIG 1 9.556 -1.347 0.264 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.454 -0.636 -0.533 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.557 0.748 -0.405 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.763 1.422 0.520 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.865 0.713 1.319 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 3.776 1.588 0.787 0.00 0.00 +0.141 C ATOM 31 C LIG 1 2.828 0.915 1.771 0.00 0.00 +0.040 C BRANCH 30 32 ATOM 32 O LIG 1 4.950 1.985 1.529 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 4.666 2.680 2.152 0.00 0.00 +0.210 HD ENDBRANCH 30 32 ENDBRANCH 12 30 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 34 ATOM 34 C LIG 1 -1.746 -0.617 -0.925 0.00 0.00 +0.185 C BRANCH 34 36 ATOM 35 C LIG 1 -3.253 1.034 0.167 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -2.239 0.101 0.260 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -1.528 0.287 0.959 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -3.896 1.224 -0.867 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -3.549 1.799 1.472 0.00 0.00 +0.163 C BRANCH 39 42 ATOM 40 C LIG 1 -5.620 4.987 1.432 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -4.633 3.977 1.951 0.00 0.00 +0.211 C ATOM 42 N LIG 1 -4.495 2.868 1.162 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -4.979 2.795 0.271 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -4.002 4.149 2.988 0.00 0.00 -0.276 OA ENDBRANCH 39 42 BRANCH 39 45 ATOM 45 C LIG 1 -4.043 0.861 2.591 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 -5.262 0.038 2.230 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -6.548 0.590 2.325 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -7.686 -0.146 1.954 0.00 0.00 -0.018 A ATOM 49 C LIG 1 -7.532 -1.469 1.482 0.00 0.00 -0.018 A ATOM 50 C LIG 1 -8.669 -2.202 1.108 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -9.943 -1.638 1.198 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -10.095 -0.336 1.664 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -6.246 -2.021 1.400 0.00 0.00 +0.009 A ATOM 54 C LIG 1 -8.975 0.406 2.040 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -5.124 -1.277 1.773 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 56 ATOM 56 C LIG 1 -2.865 -1.213 -1.788 0.00 0.00 +0.204 C BRANCH 56 57 ATOM 57 O LIG 1 -2.465 -2.459 -2.340 0.00 0.00 -0.284 OA BRANCH 57 58 ATOM 58 P LIG 1 -3.432 -3.188 -3.380 0.00 0.00 +0.472 P ATOM 59 O LIG 1 -2.972 -4.499 -3.915 0.00 0.00 -0.228 OA BRANCH 58 60 ATOM 60 O LIG 1 -4.897 -3.191 -2.752 0.00 0.00 -0.303 OA ATOM 61 H LIG 1 -5.292 -2.303 -2.710 0.00 0.00 +0.222 HD ENDBRANCH 58 60 BRANCH 58 62 ATOM 62 O LIG 1 -3.622 -2.143 -4.575 0.00 0.00 -0.303 OA ATOM 63 H LIG 1 -3.585 -2.636 -5.419 0.00 0.00 +0.222 HD ENDBRANCH 58 62 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 20