REMARK Name = BDB056813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 0.290 -0.417 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.837 -0.080 -0.621 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.655 -0.084 0.700 0.00 0.00 +0.114 C ATOM 4 N LIG 1 3.079 -0.383 0.488 0.00 0.00 -0.301 N ATOM 5 C LIG 1 4.031 0.307 1.239 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.725 1.132 2.099 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 3.416 -1.463 -0.431 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.198 -2.261 -0.864 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.133 -1.349 -1.465 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 5.491 -0.012 0.933 0.00 0.00 +0.096 C BRANCH 10 11 ATOM 11 C LIG 1 6.458 0.874 1.722 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 7.931 0.501 1.515 0.00 0.00 +0.015 C BRANCH 12 13 ATOM 13 C LIG 1 8.450 0.615 0.080 0.00 0.00 +0.077 C BRANCH 13 14 ATOM 14 N LIG 1 8.393 1.980 -0.423 0.00 0.00 -0.330 NA ATOM 15 H LIG 1 7.431 2.315 -0.439 0.00 0.00 +0.118 HD ATOM 16 H LIG 1 8.721 2.005 -1.387 0.00 0.00 +0.118 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 -2.256 2.175 -1.457 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -1.296 1.127 -1.599 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -0.915 0.795 -2.924 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.381 1.486 -4.047 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -2.269 2.532 -3.889 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -2.702 2.859 -2.612 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -3.596 3.857 -2.498 0.00 0.00 -0.205 F BRANCH 17 26 ATOM 24 C LIG 1 -4.628 2.311 1.499 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -4.031 1.939 0.285 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -2.874 2.584 -0.186 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -2.341 3.638 0.570 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -2.926 4.014 1.779 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.060 3.349 2.245 0.00 0.00 +0.003 A BRANCH 24 31 ATOM 30 C LIG 1 -5.478 0.299 2.726 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -5.848 1.583 2.000 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 -0.709 1.091 0.770 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -1.601 1.083 1.158 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -1.656 -0.916 -0.177 0.00 0.00 +0.041 C BRANCH 34 35 ATOM 35 C LIG 1 -1.291 -1.827 1.003 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 -2.406 -2.812 1.363 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 -2.699 -3.739 0.295 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -2.117 -4.550 0.141 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -3.738 -3.574 -0.568 0.00 0.00 +0.400 C ATOM 40 O LIG 1 -4.536 -2.651 -0.548 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.735 -4.592 -1.462 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 -4.794 -4.527 -2.417 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 15