REMARK Name = BDB033529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.818 0.976 -2.039 0.00 0.00 +0.048 A ATOM 2 C LIG 1 1.623 1.692 -2.159 0.00 0.00 +0.136 A ATOM 3 N LIG 1 0.404 1.296 -1.711 0.00 0.00 -0.238 NA ATOM 4 C LIG 1 0.303 0.095 -1.123 0.00 0.00 +0.124 A ATOM 5 C LIG 1 1.436 -0.700 -0.953 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.683 -0.262 -1.418 0.00 0.00 +0.028 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 5.193 0.605 -2.799 0.00 0.00 +0.087 C ATOM 8 N LIG 1 4.023 1.481 -2.521 0.00 0.00 -0.323 N ATOM 9 C LIG 1 4.363 2.858 -2.082 0.00 0.00 +0.121 C ATOM 10 C LIG 1 5.666 2.853 -1.252 0.00 0.00 +0.103 C ATOM 11 N LIG 1 6.860 2.396 -2.002 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 6.467 1.463 -3.086 0.00 0.00 +0.106 C BRANCH 7 14 ATOM 13 C LIG 1 4.561 0.325 -5.294 0.00 0.00 +0.006 C ATOM 14 C LIG 1 4.908 -0.354 -3.975 0.00 0.00 +0.020 C ENDBRANCH 7 14 BRANCH 11 15 ATOM 15 C LIG 1 7.855 1.824 -1.080 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 9.272 1.804 -1.678 0.00 0.00 +0.050 C BRANCH 16 17 ATOM 17 C LIG 1 10.269 1.210 -0.712 0.00 0.00 -0.046 A ATOM 18 C LIG 1 10.616 -0.140 -0.789 0.00 0.00 +0.005 A ATOM 19 C LIG 1 11.521 -0.697 0.123 0.00 0.00 +0.024 A ATOM 20 C LIG 1 12.101 0.073 1.141 0.00 0.00 +0.038 A ATOM 21 C LIG 1 11.741 1.427 1.209 0.00 0.00 +0.024 A ATOM 22 C LIG 1 10.840 1.990 0.296 0.00 0.00 +0.005 A BRANCH 20 23 ATOM 23 N LIG 1 13.011 -0.507 2.090 0.00 0.00 -0.255 N ATOM 24 C LIG 1 13.840 -1.586 1.763 0.00 0.00 +0.313 C ATOM 25 O LIG 1 13.898 -2.173 0.685 0.00 0.00 -0.252 OA ATOM 26 N LIG 1 14.671 -2.010 2.773 0.00 0.00 -0.240 N ATOM 27 H LIG 1 15.267 -2.788 2.527 0.00 0.00 +0.159 HD ATOM 28 C LIG 1 14.442 -1.855 4.111 0.00 0.00 +0.222 C ATOM 29 O LIG 1 15.006 -2.560 4.944 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 13.390 -0.858 4.484 0.00 0.00 +0.115 C ATOM 31 C LIG 1 13.238 0.158 3.370 0.00 0.00 +0.124 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 8 BRANCH 4 32 ATOM 32 N LIG 1 -0.913 -0.381 -0.575 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -1.007 -1.365 -0.792 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.193 0.227 -0.638 0.00 0.00 +0.128 A ATOM 35 N LIG 1 -2.419 1.344 -1.339 0.00 0.00 -0.221 NA ATOM 36 C LIG 1 -3.654 1.854 -1.302 0.00 0.00 +0.223 A ATOM 37 N LIG 1 -4.695 1.351 -0.630 0.00 0.00 -0.235 NA ATOM 38 C LIG 1 -4.462 0.225 0.074 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -3.209 -0.367 0.096 0.00 0.00 +0.072 A BRANCH 38 40 ATOM 40 C LIG 1 -5.615 -0.312 0.827 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.796 -1.691 1.044 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -6.889 -2.206 1.774 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -6.993 -3.699 1.944 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -7.850 -1.321 2.305 0.00 0.00 -0.025 A ATOM 45 C LIG 1 -7.680 0.058 2.077 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -6.588 0.547 1.354 0.00 0.00 +0.010 A BRANCH 44 47 ATOM 47 C LIG 1 -9.064 -1.806 3.090 0.00 0.00 +0.101 C ATOM 48 C LIG 1 -9.079 -1.243 4.513 0.00 0.00 +0.033 C BRANCH 47 49 ATOM 49 N LIG 1 -10.286 -1.446 2.395 0.00 0.00 -0.301 N ATOM 50 H LIG 1 -10.521 -0.463 2.304 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -10.895 -2.290 1.479 0.00 0.00 +0.302 C ATOM 52 O LIG 1 -10.588 -3.475 1.371 0.00 0.00 -0.265 OA BRANCH 51 53 ATOM 53 C LIG 1 -11.905 -1.628 0.679 0.00 0.00 +0.313 A ATOM 54 O LIG 1 -12.615 -2.333 -0.245 0.00 0.00 -0.328 OA ATOM 55 N LIG 1 -13.484 -1.422 -0.851 0.00 0.00 -0.060 NA ATOM 56 C LIG 1 -13.201 -0.262 -0.239 0.00 0.00 +0.178 A ATOM 57 N LIG 1 -12.233 -0.350 0.734 0.00 0.00 -0.187 NA BRANCH 56 58 ATOM 58 C LIG 1 -13.896 1.032 -0.588 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -13.222 2.228 0.115 0.00 0.00 +0.019 C ATOM 60 C LIG 1 -15.369 0.976 -0.142 0.00 0.00 +0.019 C ATOM 61 C LIG 1 -13.838 1.282 -2.109 0.00 0.00 +0.019 C ENDBRANCH 56 58 ENDBRANCH 51 53 ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 38 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 13