REMARK Name = BDB044302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.023 -1.628 0.801 0.00 0.00 -0.314 N ATOM 2 H LIG 1 0.205 -2.419 1.385 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.252 -1.014 0.924 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.509 0.067 0.393 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.063 -1.061 0.019 0.00 0.00 +0.107 C BRANCH 5 6 ATOM 6 C LIG 1 1.826 0.063 0.748 0.00 0.00 +0.005 C ATOM 7 C LIG 1 2.104 -0.298 2.217 0.00 0.00 +0.009 C BRANCH 6 8 ATOM 8 C LIG 1 3.178 0.408 0.077 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 3.113 0.900 -1.380 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 N LIG 1 2.797 -0.205 -2.304 0.00 0.00 -0.325 NA ATOM 11 H LIG 1 3.571 -0.867 -2.335 0.00 0.00 +0.119 HD ATOM 12 H LIG 1 2.779 0.211 -3.242 0.00 0.00 +0.119 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 4.420 1.633 -1.815 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 O LIG 1 4.240 2.071 -3.172 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 5.010 2.646 -3.372 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 5.681 0.764 -1.726 0.00 0.00 +0.128 C BRANCH 16 19 ATOM 17 N LIG 1 8.076 0.931 -1.544 0.00 0.00 -0.304 N ATOM 18 H LIG 1 8.035 -0.073 -1.385 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.934 1.588 -1.933 0.00 0.00 +0.216 C ATOM 20 O LIG 1 6.924 2.716 -2.418 0.00 0.00 -0.276 OA BRANCH 17 21 ATOM 21 C LIG 1 9.419 1.470 -1.760 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 C LIG 1 10.294 0.298 -2.261 0.00 0.00 +0.234 C ATOM 23 N LIG 1 11.542 0.655 -2.721 0.00 0.00 -0.308 N ATOM 24 H LIG 1 11.902 1.567 -2.475 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 9.899 -0.869 -2.228 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 12.559 -0.359 -2.914 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 13.245 -0.673 -1.603 0.00 0.00 +0.058 A ATOM 28 N LIG 1 13.992 0.320 -1.049 0.00 0.00 -0.258 NA ATOM 29 C LIG 1 14.573 0.064 0.144 0.00 0.00 +0.111 A ATOM 30 C LIG 1 14.437 -1.133 0.827 0.00 0.00 +0.020 A ATOM 31 C LIG 1 13.657 -2.131 0.255 0.00 0.00 +0.003 A ATOM 32 C LIG 1 13.047 -1.901 -0.975 0.00 0.00 +0.025 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 C LIG 1 10.008 2.123 -0.482 0.00 0.00 +0.015 C ATOM 34 C LIG 1 9.269 3.426 -0.152 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 10.790 1.684 1.922 0.00 0.00 +0.004 C ATOM 36 C LIG 1 10.014 1.153 0.723 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 21 33 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 37 ATOM 37 C LIG 1 -2.249 -1.715 1.883 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 N LIG 1 -3.471 -0.889 1.919 0.00 0.00 -0.301 N ATOM 39 H LIG 1 -3.283 0.070 2.188 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.548 -1.045 1.066 0.00 0.00 +0.243 C ATOM 41 O LIG 1 -4.712 -2.050 0.375 0.00 0.00 -0.273 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.523 0.161 1.022 0.00 0.00 +0.208 C BRANCH 42 43 ATOM 43 O LIG 1 -6.641 -0.052 0.160 0.00 0.00 -0.365 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.351 0.151 -1.221 0.00 0.00 +0.183 C BRANCH 44 45 ATOM 45 C LIG 1 -7.513 -0.367 -2.087 0.00 0.00 +0.105 C ATOM 46 N LIG 1 -8.596 0.595 -2.339 0.00 0.00 -0.262 N ATOM 47 C LIG 1 -9.387 1.139 -1.352 0.00 0.00 +0.404 C ATOM 48 O LIG 1 -9.243 0.942 -0.155 0.00 0.00 -0.226 OA ATOM 49 C LIG 1 -8.905 0.694 -3.756 0.00 0.00 +0.111 C ATOM 50 C LIG 1 -8.238 -0.523 -4.373 0.00 0.00 +0.021 C ATOM 51 C LIG 1 -7.010 -0.708 -3.499 0.00 0.00 +0.026 C BRANCH 47 52 ATOM 52 O LIG 1 -10.362 1.926 -1.882 0.00 0.00 -0.445 OA BRANCH 52 53 ATOM 53 C LIG 1 -11.338 2.583 -1.036 0.00 0.00 +0.107 C ATOM 54 C LIG 1 -12.252 3.337 -2.018 0.00 0.00 +0.055 C ATOM 55 C LIG 1 -10.673 3.603 -0.105 0.00 0.00 +0.055 C ATOM 56 C LIG 1 -12.188 1.567 -0.263 0.00 0.00 +0.055 C ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 BRANCH 42 57 ATOM 57 C LIG 1 -6.051 0.541 2.417 0.00 0.00 +0.076 C BRANCH 57 58 ATOM 58 C LIG 1 -6.727 -0.572 3.188 0.00 0.00 -0.044 A ATOM 59 C LIG 1 -6.102 -1.155 4.298 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -6.742 -2.164 5.020 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -8.009 -2.603 4.640 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -8.638 -2.032 3.536 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -8.001 -1.022 2.815 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 42 57 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 64 ATOM 64 C LIG 1 -2.406 -3.216 1.575 0.00 0.00 +0.086 C BRANCH 64 65 ATOM 65 C LIG 1 -3.245 -3.947 2.567 0.00 0.00 +0.038 A ATOM 66 N LIG 1 -4.610 -4.049 2.449 0.00 0.00 -0.348 N ATOM 67 H LIG 1 -5.178 -3.617 1.726 0.00 0.00 +0.166 HD ATOM 68 C LIG 1 -5.057 -4.808 3.492 0.00 0.00 +0.196 A ATOM 69 N LIG 1 -4.070 -5.188 4.272 0.00 0.00 -0.244 NA ATOM 70 C LIG 1 -2.939 -4.662 3.704 0.00 0.00 +0.133 A ENDBRANCH 64 65 ENDBRANCH 37 64 ENDBRANCH 3 37 TORSDOF 27