REMARK Name = BDB044420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.571 1.380 0.265 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -1.634 2.167 1.569 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.471 -0.064 0.521 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -0.649 -0.525 0.142 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -2.503 -0.947 0.643 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -2.267 -2.144 0.460 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.903 -0.461 1.056 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -4.848 -1.166 0.197 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -4.857 -2.177 0.233 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -5.169 -0.666 -1.030 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -4.899 0.462 -1.412 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.790 -1.630 -1.744 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.203 -1.384 -3.113 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -6.860 -2.696 -3.566 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.246 -0.264 -3.189 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -4.995 -1.104 -4.013 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -4.103 -0.800 2.541 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -5.319 -0.132 3.144 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -6.594 -0.691 2.981 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -7.718 -0.067 3.525 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.579 1.122 4.238 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.316 1.687 4.406 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.191 1.064 3.862 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 0.845 1.249 -0.142 0.00 0.00 -0.308 N ATOM 25 H LIG 1 0.876 0.745 0.739 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -0.337 1.843 -0.535 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -0.393 2.738 -1.373 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.149 1.624 -0.688 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.154 0.460 -0.486 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 3.072 -0.015 0.867 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.986 -0.158 1.171 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.831 -0.716 -1.427 0.00 0.00 +0.040 C BRANCH 32 33 ATOM 33 C LIG 1 3.751 -1.927 -1.255 0.00 0.00 +0.077 C BRANCH 33 34 ATOM 34 C LIG 1 5.176 -1.680 -1.718 0.00 0.00 +0.133 C ATOM 35 O LIG 1 5.530 -0.601 -2.190 0.00 0.00 -0.297 OA BRANCH 34 36 ATOM 36 C LIG 1 6.124 -2.864 -1.594 0.00 0.00 +0.074 C BRANCH 36 37 ATOM 37 C LIG 1 7.596 -2.495 -1.775 0.00 0.00 +0.010 C BRANCH 37 39 ATOM 38 C LIG 1 9.611 -1.196 -1.026 0.00 0.00 +0.007 C ATOM 39 C LIG 1 8.191 -1.627 -0.648 0.00 0.00 -0.017 C ATOM 40 C LIG 1 8.216 -2.354 0.699 0.00 0.00 +0.007 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 2.626 2.978 -0.107 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 2.828 3.039 1.423 0.00 0.00 -0.015 C ATOM 43 C LIG 1 2.275 4.357 1.977 0.00 0.00 +0.007 C ATOM 44 C LIG 1 4.309 2.928 1.798 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 19