REMARK Name = BDB043642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.417 -1.159 0.990 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.125 -0.978 0.314 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.202 -0.014 0.333 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.856 -1.950 0.307 0.00 0.00 +0.215 C ATOM 5 O LIG 1 -0.692 -3.091 0.727 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.164 -1.469 -0.282 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.087 -2.649 -0.560 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -4.317 -2.242 -1.220 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -4.352 -2.303 -2.227 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -5.397 -1.765 -0.504 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -5.383 -1.719 0.727 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.667 -1.430 -1.331 0.00 0.00 +0.165 C BRANCH 12 13 ATOM 13 N LIG 1 -7.686 -0.877 -0.427 0.00 0.00 -0.288 N ATOM 14 H LIG 1 -7.947 -1.520 0.303 0.00 0.00 +0.151 HD ATOM 15 C LIG 1 -7.595 0.405 0.056 0.00 0.00 +0.303 C ATOM 16 N LIG 1 -8.622 0.760 0.917 0.00 0.00 -0.286 N ATOM 17 C LIG 1 -8.576 2.055 1.579 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -9.835 2.876 1.309 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -11.128 2.025 1.319 0.00 0.00 +0.059 C ATOM 20 C LIG 1 -10.890 0.649 1.960 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -9.779 -0.086 1.208 0.00 0.00 +0.111 C ATOM 22 O LIG 1 -6.697 1.175 -0.269 0.00 0.00 -0.253 OA BRANCH 19 23 ATOM 23 N LIG 1 -12.261 2.808 1.863 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 -13.550 2.305 1.387 0.00 0.00 +0.104 C ATOM 25 C LIG 1 -12.272 2.908 3.323 0.00 0.00 +0.104 C ENDBRANCH 19 23 ENDBRANCH 12 13 BRANCH 12 26 ATOM 26 C LIG 1 -6.405 -0.600 -2.603 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 -7.641 -0.400 -3.456 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -8.374 0.791 -3.372 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.523 0.974 -4.143 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.950 -0.033 -5.005 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.227 -1.222 -5.099 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.079 -1.407 -4.327 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 12 26 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 2.173 0.197 1.019 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 1.230 1.236 1.353 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 1.706 2.080 1.222 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.300 0.210 2.058 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 5.580 0.969 2.325 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.684 0.043 2.729 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.385 1.193 1.671 0.00 0.00 +0.216 C ATOM 40 O LIG 1 4.211 2.110 0.874 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 6.823 1.515 1.780 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 7.414 0.432 0.845 0.00 0.00 +0.234 C ATOM 43 N LIG 1 8.447 0.852 0.039 0.00 0.00 -0.310 N ATOM 44 H LIG 1 8.669 1.838 -0.021 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 7.004 -0.730 0.844 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 9.057 -0.065 -0.899 0.00 0.00 +0.144 C BRANCH 46 47 ATOM 47 C LIG 1 10.294 0.494 -1.522 0.00 0.00 +0.027 A ATOM 48 C LIG 1 11.571 0.310 -1.021 0.00 0.00 +0.124 A ATOM 49 N LIG 1 12.659 0.849 -1.589 0.00 0.00 -0.218 NA ATOM 50 C LIG 1 12.476 1.589 -2.698 0.00 0.00 +0.128 A ATOM 51 C LIG 1 13.686 2.179 -3.354 0.00 0.00 +0.088 C ATOM 52 N LIG 1 11.280 1.835 -3.262 0.00 0.00 -0.240 NA ATOM 53 C LIG 1 10.217 1.274 -2.658 0.00 0.00 +0.121 A BRANCH 48 54 ATOM 54 N LIG 1 11.817 -0.420 0.139 0.00 0.00 -0.343 N ATOM 55 H LIG 1 11.450 -1.364 0.078 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 12.824 -0.424 0.288 0.00 0.00 +0.144 HD ENDBRANCH 48 54 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 C LIG 1 7.825 1.935 2.885 0.00 0.00 +0.015 C ATOM 58 C LIG 1 7.305 3.189 3.602 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 C LIG 1 9.279 1.106 4.825 0.00 0.00 +0.004 C ATOM 60 C LIG 1 8.120 0.796 3.887 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 41 57 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 1 61 ATOM 61 C LIG 1 2.248 -2.322 0.383 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 2.595 -2.187 -1.124 0.00 0.00 -0.009 C ATOM 63 C LIG 1 2.588 -3.566 -1.806 0.00 0.00 +0.003 C ATOM 64 C LIG 1 3.735 -4.465 -1.347 0.00 0.00 +0.000 C ATOM 65 C LIG 1 5.064 -3.724 -1.190 0.00 0.00 +0.000 C ATOM 66 C LIG 1 5.059 -2.375 -1.893 0.00 0.00 +0.000 C ATOM 67 C LIG 1 3.945 -1.471 -1.359 0.00 0.00 +0.003 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 22