REMARK Name = BDB053300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.148 -1.730 1.014 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.727 -3.129 1.387 0.00 0.00 -0.013 C ATOM 3 C LIG 1 2.260 -3.164 1.290 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.331 -3.562 2.805 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.392 -1.583 1.167 0.00 0.00 +0.026 C BRANCH 5 6 ATOM 6 C LIG 1 -2.284 -2.341 0.153 0.00 0.00 +0.080 C BRANCH 6 7 ATOM 7 N LIG 1 -2.253 -3.781 0.424 0.00 0.00 -0.325 NA ATOM 8 H LIG 1 -2.852 -4.274 -0.238 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 -2.626 -3.979 1.352 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -3.751 -1.791 0.103 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 O LIG 1 -3.792 -0.527 -0.566 0.00 0.00 -0.390 OA ATOM 12 H LIG 1 -3.072 0.032 -0.217 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -4.442 -1.686 1.475 0.00 0.00 +0.045 C BRANCH 13 14 ATOM 14 C LIG 1 -5.946 -1.328 1.477 0.00 0.00 +0.074 C ATOM 15 C LIG 1 -6.761 -1.955 0.348 0.00 0.00 +0.017 C BRANCH 14 18 ATOM 16 N LIG 1 -5.764 0.912 0.500 0.00 0.00 -0.315 N ATOM 17 H LIG 1 -5.245 0.438 -0.238 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -6.208 0.173 1.565 0.00 0.00 +0.216 C ATOM 19 O LIG 1 -6.796 0.664 2.525 0.00 0.00 -0.276 OA BRANCH 16 20 ATOM 20 C LIG 1 -5.981 2.337 0.387 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 -7.355 2.673 -0.194 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 -6.654 2.606 -2.650 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -7.619 2.099 -1.590 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 0.583 -1.264 -0.397 0.00 0.00 +0.108 C BRANCH 24 25 ATOM 25 N LIG 1 1.749 -0.401 -0.359 0.00 0.00 -0.311 N ATOM 26 H LIG 1 2.661 -0.835 -0.356 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 1.629 0.936 -0.031 0.00 0.00 +0.244 C ATOM 28 O LIG 1 0.552 1.475 0.202 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 2.895 1.712 0.075 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.047 1.359 -0.637 0.00 0.00 +0.058 A ATOM 31 C LIG 1 5.219 2.112 -0.509 0.00 0.00 +0.121 A ATOM 32 C LIG 1 5.232 3.229 0.328 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.080 3.595 1.028 0.00 0.00 +0.004 A ATOM 34 C LIG 1 2.913 2.842 0.900 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 O LIG 1 6.270 1.653 -1.255 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 7.491 2.388 -1.185 0.00 0.00 +0.231 C BRANCH 36 37 ATOM 37 C LIG 1 8.524 1.720 -2.087 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 8.838 0.293 -1.642 0.00 0.00 +0.163 C BRANCH 38 39 ATOM 39 O LIG 1 9.801 -0.311 -2.507 0.00 0.00 -0.383 OA ATOM 40 C LIG 1 11.142 0.010 -2.166 0.00 0.00 +0.193 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 20