REMARK Name = BDB054239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 -2.223 0.016 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.145 -2.692 -0.327 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.628 -2.224 -1.087 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.621 -2.470 1.109 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.887 -1.474 -1.099 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -3.071 -0.877 -0.469 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.735 -1.566 -0.129 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.005 0.275 0.290 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.981 0.955 0.372 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.287 0.620 1.091 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.103 1.937 1.710 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.515 1.995 2.530 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -4.133 3.095 0.990 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.507 3.198 -0.168 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.670 4.104 1.763 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.690 5.404 1.160 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 -4.936 6.139 1.588 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -6.129 5.993 0.867 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -7.292 6.650 1.277 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.274 7.455 2.414 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.097 7.598 3.147 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.933 6.941 2.738 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -5.595 0.525 0.279 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -6.181 -0.870 0.203 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -6.587 -1.542 1.365 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.108 -2.834 1.291 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.240 -3.463 0.055 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.859 -2.799 -1.109 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.336 -1.507 -1.037 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -1.045 -0.512 -1.955 0.00 0.00 +0.032 C BRANCH 30 31 ATOM 31 C LIG 1 -1.872 0.313 -2.950 0.00 0.00 +0.002 C BRANCH 31 33 ATOM 32 C LIG 1 -1.790 2.108 -4.720 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -0.975 1.240 -3.772 0.00 0.00 -0.003 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 1 5 BRANCH 2 34 ATOM 34 C LIG 1 1.042 -3.296 0.665 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.589 -4.707 1.103 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.819 -5.871 0.116 0.00 0.00 -0.015 C ATOM 37 C LIG 1 0.341 -7.182 0.750 0.00 0.00 +0.007 C ATOM 38 C LIG 1 0.122 -5.676 -1.230 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 2.510 -3.222 0.148 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 2.713 -1.926 -0.431 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 2.425 -1.265 0.249 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 3.534 -3.475 1.260 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 5.048 -3.331 0.959 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 C LIG 1 5.547 -1.894 1.154 0.00 0.00 +0.217 C ATOM 45 N LIG 1 5.102 -0.972 0.243 0.00 0.00 -0.304 N ATOM 46 H LIG 1 4.313 -1.279 -0.327 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.280 -1.596 2.096 0.00 0.00 -0.275 OA BRANCH 45 48 ATOM 48 C LIG 1 5.128 0.455 0.554 0.00 0.00 +0.162 C BRANCH 48 49 ATOM 49 C LIG 1 3.793 0.797 1.272 0.00 0.00 +0.234 C ATOM 50 N LIG 1 3.786 2.014 1.919 0.00 0.00 -0.308 N ATOM 51 H LIG 1 4.505 2.686 1.685 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 2.810 0.054 1.241 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 2.534 2.607 2.345 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C LIG 1 1.892 3.369 1.206 0.00 0.00 +0.058 A ATOM 55 N LIG 1 2.644 4.335 0.608 0.00 0.00 -0.258 NA ATOM 56 C LIG 1 2.076 5.015 -0.413 0.00 0.00 +0.111 A ATOM 57 C LIG 1 0.791 4.781 -0.879 0.00 0.00 +0.020 A ATOM 58 C LIG 1 0.043 3.785 -0.263 0.00 0.00 +0.003 A ATOM 59 C LIG 1 0.597 3.069 0.794 0.00 0.00 +0.025 A ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 60 ATOM 60 C LIG 1 5.313 1.378 -0.689 0.00 0.00 +0.015 C ATOM 61 C LIG 1 5.312 0.630 -2.029 0.00 0.00 +0.010 C BRANCH 60 62 ATOM 62 C LIG 1 6.605 2.211 -0.517 0.00 0.00 +0.002 C ATOM 63 C LIG 1 6.772 3.313 -1.555 0.00 0.00 +0.004 C ENDBRANCH 60 62 ENDBRANCH 48 60 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 C LIG 1 5.663 -4.068 -0.260 0.00 0.00 -0.005 C ATOM 65 C LIG 1 5.416 -3.465 -1.644 0.00 0.00 +0.008 C ATOM 66 C LIG 1 5.283 -5.554 -0.267 0.00 0.00 +0.008 C ENDBRANCH 43 64 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 2 34 TORSDOF 27