REMARK Name = BDB020895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.261 -1.288 0.586 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.885 -1.556 0.538 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.053 -0.940 1.576 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.366 -0.624 1.096 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.991 -1.885 0.463 0.00 0.00 +0.089 C ATOM 6 C LIG 1 1.091 -2.498 -0.614 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.314 -2.751 -0.087 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.732 -0.548 1.454 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.329 -1.653 -0.071 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.349 -1.025 -0.868 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 4.406 -1.509 0.765 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.598 -1.218 0.130 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.775 -0.958 0.960 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.824 -0.117 0.233 0.00 0.00 +0.026 C ATOM 15 C LIG 1 8.264 -0.775 -1.062 0.00 0.00 -0.026 C ATOM 16 C LIG 1 9.719 -1.179 -1.210 0.00 0.00 +0.007 C ATOM 17 C LIG 1 9.199 0.008 -1.964 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.232 -1.692 -1.691 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.806 -1.278 -1.322 0.00 0.00 +0.110 C ATOM 20 O LIG 1 4.305 -1.636 1.983 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 1.380 0.582 0.155 0.00 0.00 +0.220 C ATOM 22 N LIG 1 0.990 1.770 0.730 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.550 1.779 1.641 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 1.761 0.519 -1.012 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 0.908 2.977 -0.059 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 0.646 4.125 0.858 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -0.945 4.730 1.050 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -0.428 5.918 2.165 0.00 0.00 +0.045 A ATOM 29 C LIG 1 0.928 5.856 2.394 0.00 0.00 +0.008 A ATOM 30 C LIG 1 1.550 4.823 1.635 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -3.159 -1.899 -0.530 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.761 -1.325 -1.845 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -1.742 -1.280 -1.893 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.303 -0.007 -2.207 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -2.976 0.245 -3.687 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -3.646 1.520 -4.209 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -3.880 2.574 -3.128 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.811 2.515 -2.048 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -2.761 1.152 -1.349 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.676 -1.785 -0.256 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -5.255 -2.860 0.682 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -4.816 -2.849 2.149 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 -5.508 -1.803 3.026 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 -5.165 -0.449 2.602 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 -4.173 -0.261 2.380 0.00 0.00 +0.148 HD BRANCH 44 47 ATOM 46 C LIG 1 -7.378 1.014 2.327 0.00 0.00 +0.214 C ATOM 47 S LIG 1 -5.925 0.846 3.340 0.00 0.00 +0.027 S ATOM 48 O LIG 1 -6.328 0.445 4.669 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 -5.094 2.007 3.113 0.00 0.00 -0.158 OA ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 13