REMARK Name = BDB033874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.397 -1.860 0.579 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.871 -1.512 2.000 0.00 0.00 +0.018 C ATOM 3 C LIG 1 3.211 -2.129 2.405 0.00 0.00 +0.006 C ATOM 4 C LIG 1 3.515 -1.410 3.713 0.00 0.00 +0.000 C ATOM 5 C LIG 1 3.037 0.022 3.488 0.00 0.00 +0.000 C ATOM 6 C LIG 1 2.104 -0.021 2.273 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.001 -1.257 0.292 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.032 -1.770 1.057 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.775 -2.184 1.949 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.176 -0.367 -0.540 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.314 -1.071 1.067 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.188 0.105 2.058 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -3.007 1.177 1.777 0.00 0.00 -0.306 N ATOM 14 H LIG 1 -3.347 1.258 0.827 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.453 0.056 3.045 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.872 2.430 2.517 0.00 0.00 +0.117 C ATOM 17 C LIG 1 -3.552 3.527 1.715 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -4.824 4.002 2.092 0.00 0.00 -0.029 A ATOM 19 C LIG 1 -5.439 4.992 1.315 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -4.815 5.490 0.170 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.561 5.015 -0.204 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.492 3.527 3.364 0.00 0.00 +0.116 C ATOM 23 N LIG 1 -4.961 2.261 3.887 0.00 0.00 -0.310 NA ATOM 24 H LIG 1 -5.206 1.520 3.227 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -2.929 4.042 0.567 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -3.486 2.337 3.938 0.00 0.00 +0.108 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -3.464 -1.975 1.529 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.661 -3.254 0.709 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.026 -2.987 -0.752 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -4.284 -4.261 -1.562 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -5.418 -5.036 -1.071 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -6.180 -4.410 -0.805 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -5.153 -5.523 -0.216 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 3.206 -2.177 -1.102 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.318 -1.368 -0.440 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.112 -0.438 -0.790 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.325 -3.370 -0.815 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.186 -1.476 -2.081 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 4.387 -3.178 -3.906 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.917 -2.521 -2.815 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.536 -3.082 -2.242 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.350 -2.848 -4.468 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 4.820 -4.908 -5.696 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.239 -4.354 -4.345 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.589 -0.391 -2.999 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 3.312 0.955 -2.357 0.00 0.00 -0.045 A ATOM 47 C LIG 1 2.082 1.589 -2.605 0.00 0.00 +0.012 A ATOM 48 C LIG 1 1.774 2.835 -2.038 0.00 0.00 -0.018 A ATOM 49 C LIG 1 2.719 3.466 -1.200 0.00 0.00 -0.018 A ATOM 50 C LIG 1 2.401 4.708 -0.623 0.00 0.00 +0.008 A ATOM 51 C LIG 1 1.177 5.323 -0.884 0.00 0.00 +0.001 A ATOM 52 C LIG 1 0.256 4.708 -1.731 0.00 0.00 +0.001 A ATOM 53 C LIG 1 3.957 2.844 -0.975 0.00 0.00 +0.009 A ATOM 54 C LIG 1 0.548 3.467 -2.296 0.00 0.00 +0.008 A ATOM 55 C LIG 1 4.255 1.609 -1.559 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16