REMARK Name = BDB044916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 -2.287 -0.134 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.098 -1.231 -1.092 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.425 -0.909 -1.005 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.663 -0.215 -1.705 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.548 -0.666 -1.978 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.286 -0.973 0.188 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.954 0.168 1.205 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 0.612 -0.038 1.688 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 0.498 0.507 2.491 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.020 1.588 0.637 0.00 0.00 +0.129 C BRANCH 10 11 ATOM 11 C LIG 1 3.406 2.184 0.655 0.00 0.00 +0.216 C ATOM 12 N LIG 1 3.568 3.220 -0.237 0.00 0.00 -0.315 N ATOM 13 H LIG 1 2.790 3.506 -0.824 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.289 1.812 1.422 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 4.808 3.973 -0.320 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 4.868 5.078 0.724 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 6.174 5.817 0.707 0.00 0.00 +0.306 C ATOM 18 O LIG 1 6.702 6.346 1.673 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 6.725 5.947 -0.516 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 7.538 6.473 -0.344 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.752 -1.025 -0.280 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 4.771 -1.422 0.807 0.00 0.00 -0.015 C ATOM 23 C LIG 1 6.194 -1.160 0.305 0.00 0.00 +0.007 C ATOM 24 C LIG 1 4.635 -2.890 1.210 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 25 C LIG 1 -2.977 -1.989 -0.614 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -1.874 -1.822 0.203 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -1.898 -0.997 0.798 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -3.009 -2.729 -1.592 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.179 -1.109 -0.200 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -3.859 0.228 -0.684 0.00 0.00 -0.270 N ATOM 31 H LIG 1 -3.754 0.374 -1.681 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -3.317 1.192 0.105 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -3.098 1.068 1.301 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.080 2.285 -0.649 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.676 3.535 -0.029 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -3.759 4.046 0.928 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -1.310 3.403 0.659 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -2.543 4.532 -1.192 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -5.520 -1.620 -0.786 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -5.865 -2.991 -0.188 0.00 0.00 +0.010 C BRANCH 39 42 ATOM 41 C LIG 1 -8.001 -1.025 -1.129 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -6.662 -0.612 -0.526 0.00 0.00 +0.002 C ENDBRANCH 39 42 ENDBRANCH 29 39 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 1 43 ATOM 43 C LIG 1 -0.414 -3.751 -0.657 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -1.046 -4.724 0.357 0.00 0.00 +0.010 C BRANCH 43 45 ATOM 45 C LIG 1 1.047 -4.163 -0.957 0.00 0.00 +0.002 C ATOM 46 C LIG 1 1.188 -5.584 -1.486 0.00 0.00 +0.004 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 21