REMARK Name = BDB044643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.346 0.444 -0.302 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.078 0.629 0.117 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.124 0.907 -0.863 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.880 0.124 0.576 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.795 -0.544 1.607 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.343 0.284 0.762 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -4.405 1.372 0.513 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -4.015 2.775 1.030 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.104 3.797 0.680 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.686 5.225 1.041 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.715 5.298 2.220 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.935 4.157 3.201 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.734 2.787 2.545 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.821 -1.125 0.344 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 -4.901 -1.564 1.184 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -4.520 -1.732 2.065 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.267 -1.229 -1.409 0.00 0.00 +0.363 P ATOM 18 O LIG 1 -3.321 -0.470 -2.302 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.324 -2.809 -1.746 0.00 0.00 -0.306 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.360 -3.169 -3.117 0.00 0.00 +0.167 C ATOM 21 C LIG 1 -4.628 -4.656 -3.221 0.00 0.00 +0.034 C ENDBRANCH 19 20 ENDBRANCH 17 19 BRANCH 17 22 ATOM 22 O LIG 1 -5.797 -0.743 -1.575 0.00 0.00 -0.306 OA BRANCH 22 24 ATOM 23 C LIG 1 -7.886 -0.673 -0.425 0.00 0.00 +0.034 C ATOM 24 C LIG 1 -6.867 -1.554 -1.117 0.00 0.00 +0.167 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.545 0.132 0.464 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.439 -0.536 1.223 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.781 0.641 0.151 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.957 1.455 -0.755 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.921 0.172 1.073 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 5.162 0.254 0.305 0.00 0.00 -0.303 N ATOM 31 H LIG 1 5.377 1.169 -0.076 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.591 -0.833 -0.432 0.00 0.00 +0.217 C ATOM 33 O LIG 1 5.071 -1.940 -0.354 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 6.776 -0.512 -1.337 0.00 0.00 +0.075 C ATOM 35 C LIG 1 6.355 0.422 -2.485 0.00 0.00 +0.013 C ATOM 36 C LIG 1 6.866 -0.231 -3.763 0.00 0.00 +0.001 C ATOM 37 C LIG 1 6.854 -1.714 -3.441 0.00 0.00 +0.001 C ATOM 38 C LIG 1 7.372 -1.755 -2.011 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.943 1.077 2.313 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.923 0.611 3.365 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.177 1.224 3.492 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.087 0.779 4.452 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.755 -0.283 5.291 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.510 -0.899 5.173 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.598 -0.455 4.215 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.299 -0.265 -1.668 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 -0.001 -1.782 -1.666 0.00 0.00 -0.015 C ATOM 48 C LIG 1 -0.144 -2.272 -3.111 0.00 0.00 +0.007 C ATOM 49 C LIG 1 1.067 -2.614 -0.956 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19