REMARK Name = BDB056689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.201 0.892 -1.288 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.933 1.190 -1.786 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.107 0.424 -2.585 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.425 -0.723 -2.022 0.00 0.00 -0.283 N ATOM 5 C LIG 1 0.522 -0.963 -0.575 0.00 0.00 +0.124 C ATOM 6 C LIG 1 1.998 -1.012 -0.148 0.00 0.00 +0.104 C ATOM 7 N LIG 1 2.781 -2.085 -0.808 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 2.119 -2.571 -2.038 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.371 -1.488 -2.837 0.00 0.00 +0.124 C ATOM 10 O LIG 1 0.158 0.774 -3.738 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.762 2.621 -1.731 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -2.176 3.116 -1.334 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -2.919 1.897 -0.880 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 0.409 2.930 -0.797 0.00 0.00 -0.024 A ATOM 15 C LIG 1 0.345 2.676 0.584 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.448 2.911 1.408 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.632 3.392 0.858 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 3.997 3.667 1.867 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.722 3.639 -0.509 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.617 3.406 -1.333 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -2.284 4.308 -0.404 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.696 5.534 -0.764 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.773 6.641 0.086 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.451 6.537 1.299 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.540 7.898 2.350 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -3.062 5.340 1.662 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.982 4.234 0.814 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -2.939 -1.124 -0.026 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -2.692 -0.491 -1.242 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -2.940 -1.167 -2.438 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -3.400 -2.490 -2.414 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.622 -3.163 -1.200 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -3.374 -2.453 -0.007 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -4.106 -4.624 -1.137 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -4.410 -5.242 -2.520 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -3.018 -5.495 -0.475 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -5.403 -4.710 -0.303 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -2.645 -0.507 1.162 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -3.459 0.709 3.051 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -3.846 -0.021 1.778 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 4.162 -1.655 -1.075 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 C LIG 1 4.923 -1.283 0.181 0.00 0.00 -0.033 A ATOM 43 C LIG 1 5.163 -2.238 1.179 0.00 0.00 +0.005 A ATOM 44 C LIG 1 5.834 -1.886 2.353 0.00 0.00 +0.013 A ATOM 45 C LIG 1 6.270 -0.572 2.545 0.00 0.00 +0.039 A ATOM 46 C LIG 1 6.057 0.383 1.543 0.00 0.00 +0.013 A ATOM 47 C LIG 1 5.383 0.029 0.373 0.00 0.00 +0.005 A BRANCH 45 48 ATOM 48 C LIG 1 6.965 -0.237 3.815 0.00 0.00 +0.267 C ATOM 49 N LIG 1 6.922 1.083 4.217 0.00 0.00 -0.193 N ATOM 50 H LIG 1 6.191 1.713 3.900 0.00 0.00 +0.183 HD ATOM 51 O LIG 1 7.503 -1.105 4.497 0.00 0.00 -0.268 OA BRANCH 49 52 ATOM 52 O LIG 1 7.402 1.310 5.532 0.00 0.00 -0.295 OA ATOM 53 H LIG 1 7.710 0.415 5.797 0.00 0.00 +0.241 HD ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 10