REMARK Name = BDB044620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.375 -1.091 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.944 -0.967 0.275 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -2.283 -0.049 0.002 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.841 -1.452 -0.392 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.501 -2.634 -0.361 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.945 -1.868 0.853 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -4.018 -2.177 -0.199 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -4.151 -1.577 -1.261 0.00 0.00 -0.249 OA BRANCH 7 10 ATOM 9 C LIG 1 -5.816 -3.583 -0.725 0.00 0.00 +0.280 C ATOM 10 O LIG 1 -4.805 -3.213 0.214 0.00 0.00 -0.467 OA ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -3.561 -1.299 2.142 0.00 0.00 +0.069 C BRANCH 11 12 ATOM 12 C LIG 1 -4.200 0.065 1.991 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -5.549 0.185 1.630 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.125 1.445 1.468 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.360 2.596 1.665 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.019 2.487 2.027 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.441 1.228 2.191 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 1.285 -0.397 -0.361 0.00 0.00 -0.302 N ATOM 19 H LIG 1 1.753 -1.298 -0.351 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 1.464 0.406 0.744 0.00 0.00 +0.244 C ATOM 21 O LIG 1 0.674 1.294 1.069 0.00 0.00 -0.273 OA BRANCH 20 22 ATOM 22 C LIG 1 2.727 0.122 1.576 0.00 0.00 +0.216 C BRANCH 22 23 ATOM 23 O LIG 1 2.418 0.434 2.951 0.00 0.00 -0.381 OA ATOM 24 H LIG 1 1.873 1.246 2.916 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 3.927 1.000 1.119 0.00 0.00 +0.089 C BRANCH 25 26 ATOM 26 N LIG 1 4.964 1.001 2.174 0.00 0.00 -0.325 NA ATOM 27 H LIG 1 5.344 0.059 2.275 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 4.481 1.166 3.067 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 4.532 0.528 -0.219 0.00 0.00 +0.024 C BRANCH 29 30 ATOM 30 C LIG 1 5.404 1.564 -0.963 0.00 0.00 -0.016 C ATOM 31 C LIG 1 5.768 1.016 -2.349 0.00 0.00 +0.007 C ATOM 32 C LIG 1 6.684 1.946 -0.219 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 33 ATOM 33 C LIG 1 0.221 -0.715 -2.583 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -1.117 -0.785 -3.329 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.122 0.320 -3.267 0.00 0.00 +0.009 C ENDBRANCH 1 33 TORSDOF 14