REMARK Name = BDB043805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.591 -1.567 0.623 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.677 -0.583 0.386 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.848 -1.694 0.344 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.092 -2.394 -0.348 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.308 0.504 0.826 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.103 -0.833 -0.141 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 4.847 0.520 -1.240 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.707 0.434 -0.509 0.00 0.00 -0.269 N ATOM 9 H LIG 1 3.419 1.269 -0.012 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.402 -0.430 -1.770 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.263 1.805 -1.254 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 6.467 1.889 -3.404 0.00 0.00 +0.055 C ATOM 13 C LIG 1 6.507 2.175 -1.899 0.00 0.00 +0.107 C ATOM 14 C LIG 1 6.618 3.693 -1.690 0.00 0.00 +0.055 C ATOM 15 C LIG 1 7.703 1.499 -1.217 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.934 -1.653 0.865 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.548 -0.858 1.998 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.926 -0.593 1.998 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.508 0.149 3.027 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.720 0.634 4.068 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.351 0.378 4.079 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.767 -0.364 3.050 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.233 -0.738 -0.526 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.531 -0.303 -0.346 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.981 -0.392 0.552 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.661 -0.579 -1.607 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.225 0.456 -1.390 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 -2.714 1.928 -1.452 0.00 0.00 +0.177 C BRANCH 28 29 ATOM 29 C LIG 1 -3.090 2.795 -0.237 0.00 0.00 +0.225 C ATOM 30 O LIG 1 -2.236 3.965 -0.197 0.00 0.00 -0.443 OA ATOM 31 C LIG 1 -2.972 5.017 0.262 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -2.542 6.137 0.468 0.00 0.00 -0.226 OA ATOM 33 N LIG 1 -4.276 4.636 0.433 0.00 0.00 -0.278 N ATOM 34 H LIG 1 -4.956 5.382 0.486 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -4.483 3.398 -0.239 0.00 0.00 +0.154 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 O LIG 1 -3.188 2.535 -2.664 0.00 0.00 -0.386 OA ATOM 37 H LIG 1 -2.551 2.294 -3.363 0.00 0.00 +0.210 HD ENDBRANCH 28 36 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -4.755 0.337 -1.235 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -5.369 -0.982 -1.766 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -4.855 -2.238 -1.046 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -5.557 -3.509 -1.524 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -7.072 -3.398 -1.418 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -7.589 -2.168 -2.154 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -6.904 -0.896 -1.663 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.907 -1.121 2.067 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.673 -2.222 3.058 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -1.676 -2.797 3.804 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -2.658 -2.554 3.795 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -1.112 -3.765 4.583 0.00 0.00 +0.196 A ATOM 50 N LIG 1 0.184 -3.840 4.393 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.471 -2.878 3.461 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16