REMARK Name = BDB044578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.959 0.504 0.359 0.00 0.00 -0.304 N ATOM 2 H LIG 1 1.843 0.249 1.337 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.151 -0.071 -0.594 0.00 0.00 +0.216 C ATOM 4 O LIG 1 1.359 0.028 -1.799 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.206 1.193 0.027 0.00 0.00 +0.156 C ATOM 6 C LIG 1 2.920 2.582 -0.538 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 5.236 1.942 1.221 0.00 0.00 -0.308 N ATOM 8 H LIG 1 5.529 2.260 0.304 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.045 1.265 1.325 0.00 0.00 +0.233 C ATOM 10 O LIG 1 3.670 0.720 2.363 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.186 2.190 2.307 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 5.973 3.553 3.018 0.00 0.00 +0.028 C BRANCH 12 13 ATOM 13 C LIG 1 4.726 3.892 3.858 0.00 0.00 -0.015 C ATOM 14 C LIG 1 3.469 4.150 3.028 0.00 0.00 +0.007 C ATOM 15 C LIG 1 4.435 2.931 5.006 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 6.497 0.984 3.239 0.00 0.00 +0.143 C BRANCH 16 17 ATOM 17 O LIG 1 7.570 1.316 4.133 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 7.660 0.589 4.772 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 6.810 -0.339 2.520 0.00 0.00 +0.129 C BRANCH 19 22 ATOM 20 N LIG 1 7.884 -1.432 0.653 0.00 0.00 -0.302 N ATOM 21 H LIG 1 7.059 -2.016 0.689 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 7.835 -0.267 1.400 0.00 0.00 +0.216 C ATOM 23 O LIG 1 8.563 0.689 1.174 0.00 0.00 -0.276 OA BRANCH 20 24 ATOM 24 C LIG 1 8.611 -1.452 -0.628 0.00 0.00 +0.182 C BRANCH 24 25 ATOM 25 C LIG 1 7.632 -0.974 -1.713 0.00 0.00 +0.327 C ATOM 26 O LIG 1 6.411 -0.926 -1.569 0.00 0.00 -0.249 OA BRANCH 25 28 ATOM 27 C LIG 1 7.439 -0.177 -3.909 0.00 0.00 +0.280 C ATOM 28 O LIG 1 8.287 -0.638 -2.859 0.00 0.00 -0.467 OA ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 9.096 -2.873 -0.943 0.00 0.00 +0.035 C BRANCH 29 30 ATOM 30 C LIG 1 10.122 -3.421 0.059 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 11.453 -2.666 0.116 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 12.255 -2.937 -1.069 0.00 0.00 -0.356 N ATOM 33 H LIG 1 13.172 -3.300 -0.837 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 12.293 -2.087 -2.121 0.00 0.00 +0.188 C ATOM 35 N LIG 1 11.525 -1.076 -2.284 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 11.766 -0.589 -3.147 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 13.241 -2.451 -3.009 0.00 0.00 -0.370 N ATOM 38 H LIG 1 13.316 -3.457 -3.110 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 13.159 -2.008 -3.915 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 20 24 ENDBRANCH 19 22 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 40 ATOM 40 C LIG 1 -0.057 -0.769 -0.001 0.00 0.00 +0.129 C BRANCH 40 41 ATOM 41 C LIG 1 -0.793 -1.614 -1.047 0.00 0.00 +0.143 C BRANCH 41 42 ATOM 42 O LIG 1 -0.067 -2.840 -1.188 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 0.100 -2.974 -2.141 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 -2.250 -1.920 -0.607 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 N LIG 1 -3.060 -0.703 -0.525 0.00 0.00 -0.308 N ATOM 46 H LIG 1 -2.952 -0.008 -1.254 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -4.203 -0.645 0.247 0.00 0.00 +0.234 C ATOM 48 O LIG 1 -4.552 -1.550 1.004 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 -4.990 0.680 0.132 0.00 0.00 +0.161 C BRANCH 49 50 ATOM 50 N LIG 1 -6.335 0.443 0.650 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -6.369 0.036 1.580 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -7.367 0.100 -0.199 0.00 0.00 +0.234 C ATOM 53 O LIG 1 -7.282 0.181 -1.425 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C LIG 1 -8.628 -0.444 0.507 0.00 0.00 +0.161 C BRANCH 54 55 ATOM 55 N LIG 1 -9.752 -0.303 -0.418 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -9.571 -0.633 -1.361 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -10.622 0.766 -0.310 0.00 0.00 +0.214 C ATOM 58 O LIG 1 -10.642 1.516 0.659 0.00 0.00 -0.276 OA BRANCH 57 59 ATOM 59 C LIG 1 -11.540 0.889 -1.518 0.00 0.00 +0.098 C BRANCH 59 60 ATOM 60 C LIG 1 -12.591 2.011 -1.478 0.00 0.00 -0.008 C ATOM 61 C LIG 1 -11.974 3.408 -1.407 0.00 0.00 +0.008 C ATOM 62 C LIG 1 -13.623 1.806 -0.367 0.00 0.00 +0.008 C ENDBRANCH 59 60 ENDBRANCH 57 59 ENDBRANCH 54 55 BRANCH 54 63 ATOM 63 C LIG 1 -8.429 -1.902 0.975 0.00 0.00 +0.012 C ATOM 64 C LIG 1 -8.180 -2.887 -0.174 0.00 0.00 +0.009 C ATOM 65 C LIG 1 -9.620 -2.375 1.814 0.00 0.00 +0.009 C ENDBRANCH 54 63 ENDBRANCH 52 54 ENDBRANCH 49 50 BRANCH 49 66 ATOM 66 C LIG 1 -4.266 1.828 0.868 0.00 0.00 +0.012 C ATOM 67 C LIG 1 -4.181 1.618 2.384 0.00 0.00 +0.009 C ATOM 68 C LIG 1 -4.933 3.174 0.567 0.00 0.00 +0.009 C ENDBRANCH 49 66 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 69 ATOM 69 C LIG 1 -2.943 -3.012 -1.461 0.00 0.00 +0.028 C BRANCH 69 70 ATOM 70 C LIG 1 -2.927 -2.852 -2.997 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -3.649 -1.599 -3.490 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -3.568 -4.089 -3.638 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 44 69 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 3 40 TORSDOF 33