REMARK Name = BDB044649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.183 -0.181 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.204 -1.301 0.304 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.095 -1.662 1.244 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.104 -1.237 -0.520 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.107 -0.564 -1.552 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.407 -0.478 0.094 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -4.628 -1.382 0.378 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -6.021 -0.777 0.100 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.197 -0.285 -1.341 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.558 0.384 -1.561 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -8.652 -0.115 -0.619 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -8.449 -1.577 -0.254 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.112 -1.813 0.452 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.377 0.776 0.989 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 -2.790 0.454 2.272 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -1.845 0.705 2.196 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -2.504 2.178 0.251 0.00 0.00 +0.362 P ATOM 18 O LIG 1 -2.897 2.550 -1.145 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.696 3.381 1.317 0.00 0.00 -0.309 OA ATOM 20 C LIG 1 -3.879 4.149 1.215 0.00 0.00 +0.204 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -0.003 2.570 -0.243 0.00 0.00 +0.204 C ATOM 22 O LIG 1 -0.951 1.808 0.481 0.00 0.00 -0.309 OA ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.243 -1.704 -0.945 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.068 -1.692 -1.944 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.055 -0.672 -0.513 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.035 -0.228 0.635 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.010 -0.102 -1.591 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 3.742 1.024 -1.004 0.00 0.00 -0.288 N ATOM 29 H LIG 1 3.905 0.890 -0.015 0.00 0.00 +0.151 HD ATOM 30 C LIG 1 3.469 2.315 -1.362 0.00 0.00 +0.303 C ATOM 31 N LIG 1 4.156 3.276 -0.647 0.00 0.00 -0.281 N ATOM 32 C LIG 1 5.223 3.005 0.324 0.00 0.00 +0.137 C ATOM 33 C LIG 1 5.667 4.279 1.049 0.00 0.00 +0.179 C ATOM 34 O LIG 1 6.112 5.311 0.159 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 5.388 5.362 -1.081 0.00 0.00 +0.179 C ATOM 36 C LIG 1 4.017 4.682 -1.033 0.00 0.00 +0.137 C ATOM 37 O LIG 1 2.695 2.591 -2.275 0.00 0.00 -0.253 OA ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 3.966 -1.155 -2.177 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.952 -1.758 -1.201 0.00 0.00 -0.045 A ATOM 40 C LIG 1 6.151 -1.096 -0.899 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.058 -1.649 0.006 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.778 -2.870 0.617 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.593 -3.540 0.319 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.686 -2.988 -0.588 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.309 -2.444 1.319 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 1.536 -3.308 1.673 0.00 0.00 -0.015 C ATOM 47 C LIG 1 1.470 -4.699 1.041 0.00 0.00 +0.007 C ATOM 48 C LIG 1 1.657 -3.436 3.194 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16