REMARK Name = BDB050544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 1.311 -0.358 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.312 2.065 0.039 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.692 2.726 -0.630 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.118 0.280 0.221 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.275 1.552 1.013 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.468 1.035 0.184 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.067 -0.099 0.685 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.507 -0.695 1.278 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.862 1.631 -0.819 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.137 -0.766 -0.045 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.186 -1.389 0.881 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -7.236 -2.148 0.326 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.230 -2.705 1.133 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.204 -2.501 2.509 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.187 -1.738 3.078 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.191 -1.183 2.270 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.508 -1.760 -1.019 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.415 -1.434 -2.382 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -3.835 -2.322 -3.290 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.328 -3.541 -2.846 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.396 -3.873 -1.494 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.978 -2.987 -0.584 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.707 2.683 1.955 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.678 2.285 3.072 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -3.104 1.256 4.050 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -4.059 1.020 5.221 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -3.536 0.008 6.130 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -2.619 0.293 6.475 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -3.389 -0.870 5.634 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.503 1.841 -1.609 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -0.306 1.548 -2.881 0.00 0.00 +0.018 C ATOM 32 C LIG 1 -0.565 0.067 -3.181 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -0.785 -0.013 -4.694 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.459 1.368 -5.252 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.359 2.047 -4.164 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 2.921 1.912 -1.113 0.00 0.00 +0.234 C ATOM 37 N LIG 1 1.834 1.237 -1.628 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.847 0.225 -1.564 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 2.886 3.100 -0.793 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.181 1.053 -0.927 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.519 1.635 -1.534 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.325 1.961 -0.938 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.188 2.884 -0.538 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.706 0.577 -2.125 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 8.899 2.329 -1.995 0.00 0.00 +0.013 C ATOM 46 C LIG 1 7.564 2.723 -1.389 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.049 0.284 0.394 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 5.186 -0.659 0.636 0.00 0.00 +0.082 A ATOM 49 S LIG 1 5.218 -2.199 -0.123 0.00 0.00 -0.072 S ATOM 50 C LIG 1 6.726 -2.542 0.634 0.00 0.00 +0.041 A ATOM 51 C LIG 1 7.089 -1.455 1.433 0.00 0.00 +0.079 A ATOM 52 C LIG 1 8.298 -1.517 2.155 0.00 0.00 +0.030 A ATOM 53 C LIG 1 9.106 -2.656 2.065 0.00 0.00 +0.022 A ATOM 54 C LIG 1 8.719 -3.724 1.262 0.00 0.00 +0.042 A ATOM 55 CL LIG 1 9.725 -5.120 1.169 0.00 0.00 -0.084 Cl ATOM 56 C LIG 1 7.529 -3.692 0.532 0.00 0.00 +0.037 A ATOM 57 N LIG 1 6.195 -0.398 1.439 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18