REMARK Name = BDB055253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 -2.288 0.245 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.779 -1.531 1.707 0.00 0.00 +0.224 C ATOM 3 N LIG 1 -1.234 -2.485 0.868 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -1.869 -3.127 0.403 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.147 -0.559 2.109 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.250 -1.758 2.039 0.00 0.00 +0.147 C BRANCH 6 10 ATOM 7 C LIG 1 -5.310 0.467 -1.855 0.00 0.00 +0.087 A ATOM 8 C LIG 1 -4.976 -0.591 -0.945 0.00 0.00 +0.183 A ATOM 9 N LIG 1 -4.117 -0.334 0.085 0.00 0.00 -0.282 N ATOM 10 C LIG 1 -4.042 -1.515 0.790 0.00 0.00 +0.150 A ATOM 11 N LIG 1 -4.770 -2.430 0.167 0.00 0.00 -0.133 NA ATOM 12 C LIG 1 -3.534 0.911 0.203 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -3.836 1.858 -0.713 0.00 0.00 +0.088 A ATOM 14 N LIG 1 -5.367 -1.842 -0.925 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -4.753 1.646 -1.740 0.00 0.00 -0.246 NA BRANCH 13 16 ATOM 16 C LIG 1 -3.205 3.197 -0.622 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.963 4.343 -0.907 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -3.395 5.617 -0.827 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -2.055 5.763 -0.474 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.281 4.635 -0.208 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.851 3.361 -0.283 0.00 0.00 +0.010 A ENDBRANCH 13 16 BRANCH 7 22 ATOM 22 C LIG 1 -6.334 0.218 -2.942 0.00 0.00 +0.062 C BRANCH 22 24 ATOM 23 C LIG 1 -8.303 -0.091 -1.340 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -7.765 0.642 -2.569 0.00 0.00 -0.011 C ATOM 25 C LIG 1 -7.899 2.154 -2.386 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 7 22 ENDBRANCH 6 10 BRANCH 6 26 ATOM 26 C LIG 1 -3.706 -0.898 3.229 0.00 0.00 +0.057 C BRANCH 26 27 ATOM 27 C LIG 1 -5.176 -1.026 3.542 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -6.038 0.060 3.395 0.00 0.00 +0.114 A ATOM 29 N LIG 1 -7.370 0.009 3.624 0.00 0.00 -0.263 NA ATOM 30 C LIG 1 -7.872 -1.178 4.022 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -7.103 -2.314 4.209 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.734 -2.234 3.970 0.00 0.00 +0.006 A ENDBRANCH 26 27 ENDBRANCH 6 26 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 -0.073 -1.289 -0.966 0.00 0.00 +0.080 C BRANCH 33 34 ATOM 34 N LIG 1 0.047 -1.862 -2.313 0.00 0.00 -0.325 NA ATOM 35 H LIG 1 1.020 -2.153 -2.460 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 -0.517 -2.708 -2.396 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 0.805 -0.036 -0.806 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 C LIG 1 2.296 -0.278 -0.900 0.00 0.00 +0.215 C ATOM 39 N LIG 1 3.035 0.858 -0.669 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.588 1.688 -0.287 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 2.800 -1.359 -1.182 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 4.493 0.879 -0.720 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 4.989 2.031 0.181 0.00 0.00 +0.234 C ATOM 44 N LIG 1 6.352 2.202 0.236 0.00 0.00 -0.308 N ATOM 45 H LIG 1 6.938 1.771 -0.468 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.207 2.726 0.835 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.922 3.338 0.935 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 8.377 3.520 0.571 0.00 0.00 +0.058 A ATOM 49 N LIG 1 8.637 4.202 -0.575 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 9.932 4.341 -0.939 0.00 0.00 +0.111 A ATOM 51 C LIG 1 10.992 3.802 -0.229 0.00 0.00 +0.020 A ATOM 52 C LIG 1 10.710 3.079 0.926 0.00 0.00 +0.003 A ATOM 53 C LIG 1 9.385 2.931 1.335 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 5.013 0.914 -2.170 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 C LIG 1 4.433 2.003 -3.099 0.00 0.00 -0.015 C ATOM 56 C LIG 1 4.963 1.787 -4.522 0.00 0.00 +0.007 C ATOM 57 C LIG 1 4.757 3.427 -2.652 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 42 54 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 1 33 BRANCH 1 58 ATOM 58 C LIG 1 0.683 -3.665 -0.109 0.00 0.00 +0.027 C BRANCH 58 59 ATOM 59 C LIG 1 0.939 -4.583 1.111 0.00 0.00 -0.009 C ATOM 60 C LIG 1 2.046 -4.063 2.037 0.00 0.00 +0.003 C ATOM 61 C LIG 1 2.206 -4.933 3.287 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.782 -6.387 3.087 0.00 0.00 +0.000 C ATOM 63 C LIG 1 2.022 -6.862 1.664 0.00 0.00 +0.000 C ATOM 64 C LIG 1 1.283 -6.009 0.628 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 20