REMARK Name = BDB064991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.428 0.272 2.061 0.00 0.00 +0.259 C ATOM 2 C LIG 1 0.756 1.573 1.548 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -0.572 1.018 1.013 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.893 -0.021 2.112 0.00 0.00 +0.257 C ATOM 5 O LIG 1 0.355 -0.548 2.550 0.00 0.00 -0.300 OA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.593 2.454 0.635 0.00 0.00 -0.034 A ATOM 7 C LIG 1 1.581 2.344 -0.764 0.00 0.00 +0.053 A ATOM 8 C LIG 1 2.401 3.164 -1.542 0.00 0.00 +0.158 A ATOM 9 C LIG 1 3.234 4.106 -0.942 0.00 0.00 +0.158 A ATOM 10 C LIG 1 3.261 4.229 0.443 0.00 0.00 +0.049 A ATOM 11 C LIG 1 2.448 3.405 1.224 0.00 0.00 +0.008 A BRANCH 9 12 ATOM 12 O LIG 1 4.027 4.898 -1.723 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 4.512 5.519 -1.159 0.00 0.00 +0.292 HD ENDBRANCH 9 12 BRANCH 8 14 ATOM 14 O LIG 1 2.400 3.047 -2.905 0.00 0.00 -0.503 OA ATOM 15 H LIG 1 1.821 2.314 -3.162 0.00 0.00 +0.292 HD ENDBRANCH 8 14 ENDBRANCH 2 6 BRANCH 3 16 ATOM 16 C LIG 1 -1.661 2.031 0.701 0.00 0.00 -0.034 A ATOM 17 C LIG 1 -2.448 1.851 -0.453 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -3.483 2.737 -0.751 0.00 0.00 +0.158 A ATOM 19 C LIG 1 -3.741 3.821 0.084 0.00 0.00 +0.158 A ATOM 20 C LIG 1 -2.972 4.019 1.226 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -1.942 3.125 1.535 0.00 0.00 +0.008 A BRANCH 19 22 ATOM 22 O LIG 1 -4.759 4.679 -0.222 0.00 0.00 -0.503 OA ATOM 23 H LIG 1 -4.749 5.418 0.404 0.00 0.00 +0.292 HD ENDBRANCH 19 22 BRANCH 18 24 ATOM 24 O LIG 1 -4.258 2.546 -1.860 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -3.978 1.738 -2.316 0.00 0.00 +0.292 HD ENDBRANCH 18 24 ENDBRANCH 3 16 BRANCH 4 26 ATOM 26 C LIG 1 -1.881 -1.109 1.563 0.00 0.00 +0.277 C ATOM 27 N LIG 1 -3.201 -0.660 1.554 0.00 0.00 -0.287 N ATOM 28 H LIG 1 -3.347 0.272 1.941 0.00 0.00 +0.154 HD ATOM 29 O LIG 1 -1.503 -2.217 1.197 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.327 -1.300 1.092 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.384 -2.518 0.537 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -5.627 -3.129 0.044 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -6.843 -3.020 0.735 0.00 0.00 +0.011 A ATOM 34 C LIG 1 -7.999 -3.639 0.247 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -7.935 -4.376 -0.930 0.00 0.00 +0.117 A ATOM 36 C LIG 1 -6.737 -4.510 -1.621 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -5.584 -3.893 -1.131 0.00 0.00 +0.011 A BRANCH 35 38 ATOM 38 O LIG 1 -9.037 -4.995 -1.442 0.00 0.00 -0.507 OA ATOM 39 H LIG 1 -9.791 -4.818 -0.857 0.00 0.00 +0.292 HD ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 30 ENDBRANCH 4 26 BRANCH 1 40 ATOM 40 C LIG 1 2.187 -0.445 0.876 0.00 0.00 +0.277 C ATOM 41 N LIG 1 3.527 -0.077 0.794 0.00 0.00 -0.287 N ATOM 42 H LIG 1 3.827 0.600 1.493 0.00 0.00 +0.154 HD ATOM 43 O LIG 1 1.604 -1.198 0.099 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 4.475 -0.469 -0.120 0.00 0.00 +0.075 C ATOM 45 C LIG 1 4.309 -1.345 -1.119 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 5.376 -1.701 -2.066 0.00 0.00 -0.024 A ATOM 47 C LIG 1 6.691 -1.952 -1.649 0.00 0.00 +0.011 A ATOM 48 C LIG 1 7.670 -2.313 -2.578 0.00 0.00 +0.046 A ATOM 49 C LIG 1 7.336 -2.433 -3.921 0.00 0.00 +0.117 A ATOM 50 C LIG 1 6.035 -2.205 -4.353 0.00 0.00 +0.046 A ATOM 51 C LIG 1 5.056 -1.845 -3.423 0.00 0.00 +0.011 A BRANCH 49 52 ATOM 52 O LIG 1 8.323 -2.787 -4.792 0.00 0.00 -0.507 OA ATOM 53 H LIG 1 7.946 -2.827 -5.686 0.00 0.00 +0.292 HD ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 41 44 ENDBRANCH 1 40 BRANCH 1 55 ATOM 54 C LIG 1 2.699 -0.476 3.938 0.00 0.00 +0.198 C ATOM 55 O LIG 1 2.325 0.632 3.124 0.00 0.00 -0.344 OA ENDBRANCH 1 55 BRANCH 4 56 ATOM 56 O LIG 1 -1.462 0.609 3.260 0.00 0.00 -0.357 OA ATOM 57 H LIG 1 -1.568 -0.118 3.901 0.00 0.00 +0.213 HD ENDBRANCH 4 56 TORSDOF 16