REMARK Name = BDB056685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.506 -0.745 -0.224 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.458 -1.653 -0.333 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.311 -1.710 0.439 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.837 -2.146 -0.232 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.215 -1.465 -1.476 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.085 -0.218 -1.184 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.269 -0.469 -0.331 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.840 -1.198 0.892 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.994 -2.459 0.609 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.318 -1.494 1.650 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.893 -2.704 -1.226 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -3.079 -2.013 -1.950 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -3.520 -0.919 -1.022 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.206 -3.979 -0.444 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -1.354 -5.090 -0.570 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -1.605 -6.268 0.140 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.704 -6.343 0.991 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.008 -7.793 1.864 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.551 -5.250 1.142 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.300 -4.071 0.434 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -4.198 -2.883 -2.488 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -3.909 -3.951 -3.354 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.933 -4.757 -3.861 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -6.255 -4.493 -3.519 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -7.515 -5.483 -4.147 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -6.564 -3.429 -2.678 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.541 -2.627 -2.169 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -1.712 1.508 0.418 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -2.434 0.359 0.733 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -3.097 0.249 1.952 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -3.013 1.296 2.873 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.283 2.473 2.592 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -1.622 2.549 1.350 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -2.203 3.598 3.641 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -1.365 3.109 4.839 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -3.619 3.977 4.133 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -1.556 4.898 3.111 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -1.039 1.566 -0.774 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -1.910 2.105 -2.935 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -1.453 2.662 -1.598 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 4.358 -1.176 -1.019 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 C LIG 1 5.033 -0.361 -2.136 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 5.472 1.054 -1.741 0.00 0.00 +0.001 C BRANCH 43 44 ATOM 44 C LIG 1 6.490 1.083 -0.597 0.00 0.00 +0.001 C BRANCH 44 45 ATOM 45 C LIG 1 6.988 2.496 -0.273 0.00 0.00 +0.009 C BRANCH 45 46 ATOM 46 C LIG 1 5.894 3.395 0.306 0.00 0.00 +0.098 C BRANCH 46 47 ATOM 47 C LIG 1 6.418 4.752 0.728 0.00 0.00 +0.235 C ATOM 48 N LIG 1 5.429 5.576 1.218 0.00 0.00 -0.197 N ATOM 49 H LIG 1 4.455 5.445 0.969 0.00 0.00 +0.182 HD ATOM 50 O LIG 1 7.591 5.109 0.657 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 O LIG 1 5.830 6.906 1.482 0.00 0.00 -0.295 OA ATOM 52 H LIG 1 6.801 6.864 1.336 0.00 0.00 +0.241 HD ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 14