REMARK Name = BDB044912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.739 1.759 -0.420 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.105 1.558 0.975 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.725 0.791 1.922 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.189 0.764 2.784 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.952 2.118 1.287 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.760 -0.243 1.737 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.516 -0.418 3.074 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.394 0.789 3.465 0.00 0.00 -0.015 C ATOM 9 C LIG 1 -4.649 0.883 2.593 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -3.807 0.678 4.936 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -1.087 -1.558 1.226 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 O LIG 1 -0.551 -2.353 2.299 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 0.090 -1.782 2.766 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -1.999 -2.429 0.365 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 C LIG 1 -3.139 -3.047 1.126 0.00 0.00 +0.307 C ATOM 16 O LIG 1 -4.312 -2.942 0.799 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.742 -3.757 2.206 0.00 0.00 -0.481 OA ATOM 18 H LIG 1 -1.773 -3.639 2.373 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 0.354 1.593 -1.388 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.107 2.260 -1.289 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.650 0.357 -1.919 0.00 0.00 +0.235 C ATOM 22 O LIG 1 -0.077 -0.612 -1.693 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 1.858 0.297 -2.910 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 N LIG 1 1.931 -1.046 -3.496 0.00 0.00 -0.269 N ATOM 25 H LIG 1 1.624 -1.170 -4.451 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 2.249 -2.227 -2.898 0.00 0.00 +0.401 C ATOM 27 O LIG 1 2.255 -3.266 -3.543 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 2.549 -2.104 -1.587 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 2.901 -3.274 -0.803 0.00 0.00 +0.107 C ATOM 30 C LIG 1 3.101 -2.750 0.628 0.00 0.00 +0.055 C ATOM 31 C LIG 1 1.767 -4.306 -0.785 0.00 0.00 +0.055 C ATOM 32 C LIG 1 4.221 -3.881 -1.292 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 3.243 0.923 -2.492 0.00 0.00 -0.011 C ATOM 34 C LIG 1 3.507 0.901 -0.976 0.00 0.00 +0.013 C ATOM 35 C LIG 1 3.303 2.398 -2.965 0.00 0.00 +0.013 C ATOM 36 C LIG 1 4.427 0.214 -3.193 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 37 ATOM 37 C LIG 1 -1.352 3.178 -0.560 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -2.033 3.321 -1.931 0.00 0.00 +0.010 C BRANCH 37 40 ATOM 39 C LIG 1 -2.949 4.898 0.491 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.335 3.506 0.583 0.00 0.00 +0.002 C ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 17