REMARK Name = BDB061148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.131 -0.797 -2.004 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.948 -0.632 -0.673 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -0.718 -0.981 -0.208 0.00 0.00 +0.155 A ATOM 4 C LIG 1 0.327 -1.470 -1.002 0.00 0.00 +0.140 A ATOM 5 N LIG 1 0.114 -1.633 -2.326 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -1.109 -1.282 -2.808 0.00 0.00 +0.146 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.142 -0.843 -0.531 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -6.952 -0.936 -2.067 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -5.865 -0.001 -2.591 0.00 0.00 +0.108 C ATOM 10 N LIG 1 -4.602 -0.226 -1.888 0.00 0.00 -0.296 N ATOM 11 C LIG 1 -3.443 -0.460 -2.645 0.00 0.00 +0.266 C ATOM 12 O LIG 1 -3.465 -0.423 -3.879 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -4.672 -0.280 -0.429 0.00 0.00 +0.108 C ATOM 14 C LIG 1 -6.063 0.041 0.114 0.00 0.00 +0.025 C BRANCH 7 15 ATOM 15 C LIG 1 -8.580 -0.455 -0.088 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 -9.029 0.914 -0.669 0.00 0.00 +0.237 C ATOM 17 N LIG 1 -8.829 2.052 0.081 0.00 0.00 -0.291 N ATOM 18 C LIG 1 -8.539 2.163 1.516 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -8.125 3.627 1.675 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -8.995 4.353 0.654 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -9.094 3.362 -0.498 0.00 0.00 +0.108 C ATOM 22 O LIG 1 -9.487 0.983 -1.815 0.00 0.00 -0.274 OA BRANCH 18 23 ATOM 23 C LIG 1 -9.771 1.840 2.331 0.00 0.00 +0.099 A ATOM 24 S LIG 1 -9.607 1.171 3.906 0.00 0.00 -0.078 S ATOM 25 C LIG 1 -11.313 1.065 4.025 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -11.911 1.516 2.859 0.00 0.00 +0.118 A ATOM 27 N LIG 1 -11.011 2.029 1.930 0.00 0.00 -0.239 NA BRANCH 26 28 ATOM 28 C LIG 1 -13.360 1.483 2.645 0.00 0.00 +0.212 C ATOM 29 O LIG 1 -14.141 1.273 3.573 0.00 0.00 -0.285 OA BRANCH 28 30 ATOM 30 C LIG 1 -13.926 1.705 1.280 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -15.237 2.198 1.187 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -15.838 2.381 -0.060 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -15.128 2.073 -1.216 0.00 0.00 +0.123 A ATOM 34 F LIG 1 -15.707 2.242 -2.410 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -13.831 1.577 -1.147 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -13.232 1.388 0.102 0.00 0.00 +0.014 A ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 18 23 ENDBRANCH 15 16 BRANCH 15 38 ATOM 37 C LIG 1 -10.710 -1.738 0.109 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -9.515 -1.487 -0.537 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -9.466 -1.781 -1.506 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -11.020 -1.208 1.170 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -11.603 -2.766 -0.631 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -13.021 -2.752 -0.052 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -11.492 -5.076 -1.416 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -10.943 -4.086 -0.506 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -11.046 -4.406 0.463 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 15 38 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 46 ATOM 46 N LIG 1 1.553 -1.854 -0.434 0.00 0.00 -0.312 N ATOM 47 C LIG 1 2.240 -0.771 0.300 0.00 0.00 +0.122 C ATOM 48 C LIG 1 3.513 -1.315 0.992 0.00 0.00 +0.103 C ATOM 49 N LIG 1 4.450 -1.986 0.059 0.00 0.00 -0.299 NA ATOM 50 C LIG 1 3.714 -3.047 -0.672 0.00 0.00 +0.103 C ATOM 51 C LIG 1 2.456 -2.519 -1.399 0.00 0.00 +0.122 C BRANCH 49 52 ATOM 52 C LIG 1 5.603 -2.530 0.796 0.00 0.00 +0.088 C BRANCH 52 53 ATOM 53 C LIG 1 6.779 -2.902 -0.119 0.00 0.00 +0.056 C BRANCH 53 54 ATOM 54 C LIG 1 7.457 -1.674 -0.728 0.00 0.00 +0.230 C BRANCH 54 55 ATOM 55 O LIG 1 8.258 -1.036 0.281 0.00 0.00 -0.490 OA BRANCH 55 56 ATOM 56 C LIG 1 9.578 -0.906 -0.043 0.00 0.00 +0.147 A ATOM 57 C LIG 1 10.209 0.327 0.066 0.00 0.00 +0.131 A ATOM 58 C LIG 1 11.569 0.434 -0.253 0.00 0.00 +0.044 A ATOM 59 C LIG 1 12.320 -0.702 -0.646 0.00 0.00 +0.042 A ATOM 60 C LIG 1 11.693 -1.953 -0.686 0.00 0.00 +0.080 A ATOM 61 N LIG 1 12.337 -3.074 -1.008 0.00 0.00 -0.235 NA ATOM 62 C LIG 1 13.639 -2.956 -1.296 0.00 0.00 +0.223 A ATOM 63 N LIG 1 14.338 -1.821 -1.318 0.00 0.00 -0.220 NA ATOM 64 C LIG 1 13.686 -0.692 -0.995 0.00 0.00 +0.135 A ATOM 65 C LIG 1 10.340 -2.034 -0.378 0.00 0.00 +0.076 A BRANCH 57 66 ATOM 66 S LIG 1 9.330 1.812 0.510 0.00 0.00 +0.005 S ATOM 67 O LIG 1 7.988 1.727 -0.036 0.00 0.00 -0.169 OA ATOM 68 O LIG 1 10.184 2.913 0.088 0.00 0.00 -0.169 OA BRANCH 66 69 ATOM 69 C LIG 1 9.248 1.842 2.332 0.00 0.00 +0.085 C ATOM 70 C LIG 1 8.400 0.684 2.870 0.00 0.00 +0.035 C ATOM 71 C LIG 1 10.660 1.769 2.935 0.00 0.00 +0.035 C ATOM 72 C LIG 1 8.591 3.173 2.748 0.00 0.00 +0.035 C ENDBRANCH 66 69 ENDBRANCH 57 66 BRANCH 64 73 ATOM 73 N LIG 1 14.376 0.548 -1.022 0.00 0.00 -0.282 N ATOM 74 H LIG 1 13.851 1.210 -1.576 0.00 0.00 +0.155 HD BRANCH 73 75 ATOM 75 C LIG 1 15.710 0.758 -0.929 0.00 0.00 +0.149 A ATOM 76 C LIG 1 16.332 1.926 -1.468 0.00 0.00 +0.012 A ATOM 77 C LIG 1 15.682 3.041 -2.200 0.00 0.00 +0.049 C ATOM 78 C LIG 1 17.675 1.778 -1.172 0.00 0.00 +0.038 A ATOM 79 C LIG 1 18.855 2.622 -1.464 0.00 0.00 +0.065 C ATOM 80 N LIG 1 17.771 0.602 -0.486 0.00 0.00 -0.280 N ATOM 81 H LIG 1 18.604 0.158 -0.113 0.00 0.00 +0.189 HD ATOM 82 N LIG 1 16.602 -0.015 -0.304 0.00 0.00 -0.158 NA ENDBRANCH 73 75 ENDBRANCH 64 73 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 4 46 TORSDOF 19