REMARK Name = BDB043575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 0.043 1.383 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.124 1.202 0.641 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -0.788 2.378 0.796 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.173 0.930 -0.201 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -2.548 1.768 -0.633 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -2.945 -0.313 -0.293 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.956 -0.898 -1.715 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -3.483 -2.355 -1.766 0.00 0.00 +0.145 C ATOM 9 C LIG 1 -2.574 -3.418 -1.101 0.00 0.00 +0.035 C ATOM 10 C LIG 1 -3.087 -4.013 0.226 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -2.514 -3.433 1.525 0.00 0.00 +0.104 C ATOM 12 N LIG 1 -1.066 -3.371 1.516 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -0.577 -4.122 1.037 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -0.232 -2.754 2.398 0.00 0.00 +0.213 C ATOM 15 O LIG 1 0.948 -3.103 2.434 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 -0.744 -1.657 3.309 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -1.208 -0.366 2.631 0.00 0.00 +0.041 C ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 1.984 0.255 0.876 0.00 0.00 +0.234 C ATOM 19 N LIG 1 0.930 0.482 1.743 0.00 0.00 -0.302 N ATOM 20 H LIG 1 0.990 1.305 2.333 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.859 -0.389 -0.166 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.329 0.861 1.319 0.00 0.00 +0.166 C BRANCH 22 24 ATOM 23 C LIG 1 5.681 0.131 1.107 0.00 0.00 +0.401 C ATOM 24 N LIG 1 4.400 0.126 0.668 0.00 0.00 -0.269 N ATOM 25 H LIG 1 4.188 -0.384 -0.183 0.00 0.00 +0.153 HD ATOM 26 O LIG 1 6.072 0.742 2.089 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O LIG 1 6.434 -0.626 0.279 0.00 0.00 -0.445 OA BRANCH 27 29 ATOM 28 C LIG 1 8.152 -1.436 1.855 0.00 0.00 +0.055 C ATOM 29 C LIG 1 7.859 -0.775 0.503 0.00 0.00 +0.107 C ATOM 30 C LIG 1 8.332 -1.718 -0.614 0.00 0.00 +0.055 C ATOM 31 C LIG 1 8.581 0.567 0.350 0.00 0.00 +0.055 C ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 3.391 2.382 1.089 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 3.383 2.818 -0.360 0.00 0.00 -0.045 A ATOM 34 C LIG 1 2.187 3.184 -0.990 0.00 0.00 +0.004 A ATOM 35 C LIG 1 2.181 3.578 -2.329 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.370 3.609 -3.053 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.567 3.253 -2.437 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.575 2.864 -1.097 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 7 39 ATOM 39 O LIG 1 -1.627 -0.902 -2.266 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 -1.190 -0.074 -1.990 0.00 0.00 +0.210 HD ENDBRANCH 7 39 BRANCH 8 41 ATOM 41 O LIG 1 -3.568 -2.699 -3.161 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -2.698 -2.455 -3.540 0.00 0.00 +0.210 HD ENDBRANCH 8 41 BRANCH 6 43 ATOM 43 C LIG 1 -4.335 -0.165 0.367 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -5.457 0.495 -0.464 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -6.797 0.393 0.283 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -7.969 0.885 -0.569 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -7.574 1.944 -1.597 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -6.417 2.798 -1.103 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -5.164 1.964 -0.818 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 6 43 TORSDOF 11