REMARK Name = BDB043647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 -1.868 1.163 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.564 -1.859 1.063 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.057 -2.082 1.919 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.286 -1.077 0.185 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -1.753 -0.405 -0.696 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.820 -1.157 0.370 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -4.324 -2.549 0.009 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N LIG 1 -4.483 -0.160 -0.460 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -4.414 -0.292 -1.465 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.645 1.133 -0.009 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -4.330 1.481 1.130 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.255 2.115 -1.037 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -5.733 3.281 -0.299 0.00 0.00 -0.269 N ATOM 14 H LIG 1 -5.087 3.725 0.343 0.00 0.00 +0.153 HD ATOM 15 C LIG 1 -7.035 3.400 0.080 0.00 0.00 +0.401 C ATOM 16 O LIG 1 -7.948 2.699 -0.326 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -7.138 4.420 0.963 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.425 4.785 1.526 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -9.016 3.642 2.357 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.396 5.264 0.440 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -8.119 5.967 2.460 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 22 ATOM 22 C LIG 1 -4.224 2.545 -2.092 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -4.083 1.572 -3.240 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -2.870 0.910 -3.465 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -2.745 -0.005 -4.510 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.828 -0.259 -5.350 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.034 0.407 -5.149 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.161 1.320 -4.102 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 0.627 -2.386 -0.135 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 0.521 -1.475 -1.239 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -0.314 -0.969 -1.139 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.123 -2.716 -0.032 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 4.313 -1.692 0.060 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.511 -2.273 -0.749 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 2.995 -1.568 0.446 0.00 0.00 +0.216 C ATOM 36 O LIG 1 2.607 -0.673 1.187 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 5.291 -0.641 0.323 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 6.009 -0.302 -1.002 0.00 0.00 +0.234 C ATOM 39 N LIG 1 6.788 0.834 -0.964 0.00 0.00 -0.310 N ATOM 40 H LIG 1 6.834 1.376 -0.110 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.885 -0.992 -2.014 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 7.495 1.321 -2.130 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 7.293 2.790 -2.306 0.00 0.00 +0.027 A ATOM 44 C LIG 1 8.269 3.755 -2.123 0.00 0.00 +0.124 A ATOM 45 N LIG 1 8.020 5.062 -2.280 0.00 0.00 -0.218 NA ATOM 46 C LIG 1 6.777 5.428 -2.634 0.00 0.00 +0.128 A ATOM 47 C LIG 1 6.494 6.888 -2.798 0.00 0.00 +0.088 C ATOM 48 N LIG 1 5.765 4.575 -2.846 0.00 0.00 -0.240 NA ATOM 49 C LIG 1 6.048 3.273 -2.674 0.00 0.00 +0.121 A BRANCH 44 50 ATOM 50 N LIG 1 9.586 3.429 -1.787 0.00 0.00 -0.343 N ATOM 51 H LIG 1 10.023 2.896 -2.531 0.00 0.00 +0.144 HD ATOM 52 H LIG 1 9.633 2.902 -0.922 0.00 0.00 +0.144 HD ENDBRANCH 44 50 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 6.264 -1.002 1.475 0.00 0.00 +0.015 C ATOM 54 C LIG 1 5.574 -0.779 2.830 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 7.709 -2.749 0.239 0.00 0.00 +0.004 C ATOM 56 C LIG 1 6.835 -2.438 1.444 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 37 53 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 0.316 -2.651 2.443 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 0.143 -4.193 2.439 0.00 0.00 -0.009 C ATOM 59 C LIG 1 -1.322 -4.654 2.386 0.00 0.00 +0.003 C ATOM 60 C LIG 1 -1.466 -6.171 2.508 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -0.765 -6.711 3.747 0.00 0.00 +0.000 C ATOM 62 C LIG 1 0.698 -6.291 3.776 0.00 0.00 +0.000 C ATOM 63 C LIG 1 0.842 -4.775 3.686 0.00 0.00 +0.003 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 22