REMARK Name = BDB020321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.527 1.153 -0.053 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.554 0.963 1.044 0.00 0.00 +0.233 C ATOM 3 N LIG 1 1.542 -0.011 0.937 0.00 0.00 -0.286 N ATOM 4 C LIG 1 2.516 -0.076 2.061 0.00 0.00 +0.179 C ATOM 5 C LIG 1 3.162 -1.467 2.215 0.00 0.00 +0.143 C ATOM 6 N LIG 1 3.591 -2.037 0.942 0.00 0.00 -0.263 N ATOM 7 C LIG 1 4.915 -2.408 0.768 0.00 0.00 +0.408 C ATOM 8 O LIG 1 5.728 -2.442 1.687 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 2.591 -2.026 -0.116 0.00 0.00 +0.130 C ATOM 10 C LIG 1 2.011 -0.620 -0.322 0.00 0.00 +0.127 C ATOM 11 O LIG 1 0.522 1.710 2.033 0.00 0.00 -0.274 OA BRANCH 4 12 ATOM 12 C LIG 1 3.593 1.014 1.861 0.00 0.00 +0.235 C ATOM 13 N LIG 1 3.319 2.197 2.516 0.00 0.00 -0.309 N ATOM 14 H LIG 1 2.344 2.358 2.772 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.553 0.885 1.105 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 4.159 3.354 2.320 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 3.938 4.307 3.448 0.00 0.00 +0.007 A ATOM 18 S LIG 1 4.814 4.117 4.912 0.00 0.00 -0.100 S ATOM 19 C LIG 1 4.072 5.490 5.609 0.00 0.00 +0.045 A ATOM 20 C LIG 1 3.174 6.084 4.752 0.00 0.00 +0.008 A ATOM 21 C LIG 1 3.098 5.403 3.503 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 4 12 BRANCH 7 22 ATOM 22 O LIG 1 5.198 -2.747 -0.552 0.00 0.00 -0.411 OA BRANCH 22 23 ATOM 23 C LIG 1 6.549 -2.971 -0.848 0.00 0.00 +0.134 A ATOM 24 C LIG 1 6.910 -4.230 -1.327 0.00 0.00 +0.051 A ATOM 25 C LIG 1 8.238 -4.475 -1.704 0.00 0.00 -0.030 A ATOM 26 C LIG 1 9.172 -3.430 -1.612 0.00 0.00 +0.005 A ATOM 27 C LIG 1 8.794 -2.168 -1.146 0.00 0.00 +0.004 A ATOM 28 C LIG 1 7.475 -1.932 -0.767 0.00 0.00 +0.046 A BRANCH 25 29 ATOM 29 C LIG 1 8.658 -5.827 -2.218 0.00 0.00 +0.113 C BRANCH 29 30 ATOM 30 N LIG 1 8.959 -5.780 -3.644 0.00 0.00 -0.326 NA ATOM 31 H LIG 1 8.140 -5.435 -4.143 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 9.127 -6.726 -3.981 0.00 0.00 +0.119 HD ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 7 22 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 N LIG 1 -1.284 -0.096 -0.314 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -0.637 -0.858 -0.494 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -2.178 -0.485 0.793 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -2.578 -1.970 0.652 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.834 -2.138 -0.199 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -5.071 -1.465 0.469 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -6.082 -1.035 -0.624 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -7.231 -2.051 -0.560 0.00 0.00 +0.059 C ATOM 41 N LIG 1 -6.694 -3.146 0.260 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -7.459 -3.675 0.676 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -5.885 -2.487 1.280 0.00 0.00 +0.088 C ATOM 44 C LIG 1 -4.643 -0.287 1.374 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.418 0.434 0.821 0.00 0.00 +0.019 C BRANCH 40 46 ATOM 46 C LIG 1 -7.693 -2.513 -1.949 0.00 0.00 +0.053 C BRANCH 46 47 ATOM 47 C LIG 1 -8.955 -3.344 -1.901 0.00 0.00 -0.046 A ATOM 48 C LIG 1 -10.213 -2.727 -1.856 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -11.375 -3.497 -1.796 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -11.291 -4.888 -1.774 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -10.046 -5.511 -1.817 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -8.882 -4.743 -1.880 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 40 46 ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 1 53 ATOM 53 C LIG 1 0.003 1.774 -1.359 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 0.853 3.039 -1.163 0.00 0.00 +0.003 C BRANCH 54 55 ATOM 55 C LIG 1 0.066 4.221 -0.586 0.00 0.00 +0.017 C BRANCH 55 56 ATOM 56 C LIG 1 0.956 5.411 -0.231 0.00 0.00 +0.105 C BRANCH 56 57 ATOM 57 N LIG 1 1.510 6.022 -1.446 0.00 0.00 -0.195 NA ATOM 58 H LIG 1 2.106 5.427 -2.024 0.00 0.00 +0.148 HD BRANCH 57 60 ATOM 59 C LIG 1 0.823 8.612 -1.566 0.00 0.00 +0.214 C ATOM 60 S LIG 1 2.217 7.543 -1.284 0.00 0.00 +0.027 S ATOM 61 O LIG 1 2.664 7.686 0.083 0.00 0.00 -0.158 OA ATOM 62 O LIG 1 3.122 7.671 -2.403 0.00 0.00 -0.158 OA ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 18