REMARK Name = BDB050967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 -2.402 -0.539 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.831 -0.909 -0.939 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.193 -1.672 -1.512 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.770 -1.195 -0.110 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.526 -0.556 0.915 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.830 0.121 -0.604 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -2.211 1.526 -0.804 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -2.937 2.687 -0.099 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.752 2.627 1.427 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.405 3.817 2.125 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.890 5.143 1.575 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.060 5.221 0.062 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.410 4.030 -0.637 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.088 -0.080 -1.478 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 -4.158 -1.472 -1.899 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -5.045 -1.597 -2.292 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -5.667 0.393 -0.721 0.00 0.00 +0.363 P ATOM 18 O LIG 1 -6.322 1.573 -1.378 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 -5.432 0.576 0.864 0.00 0.00 -0.306 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.469 1.212 1.595 0.00 0.00 +0.167 C ATOM 21 C LIG 1 -6.209 1.018 3.074 0.00 0.00 +0.034 C ENDBRANCH 19 20 ENDBRANCH 17 19 BRANCH 17 22 ATOM 22 O LIG 1 -6.584 -0.942 -0.801 0.00 0.00 -0.306 OA BRANCH 22 24 ATOM 23 C LIG 1 -6.882 -3.291 -0.485 0.00 0.00 +0.034 C ATOM 24 C LIG 1 -6.348 -2.006 0.113 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 1.405 -2.196 0.076 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.389 -2.067 1.083 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.386 -1.503 -0.607 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.302 -1.232 -1.805 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.563 -1.023 0.267 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 4.712 -0.817 -0.617 0.00 0.00 -0.288 N ATOM 31 H LIG 1 4.479 -0.287 -1.448 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 5.551 -1.864 -0.896 0.00 0.00 +0.303 C ATOM 33 N LIG 1 6.570 -1.559 -1.786 0.00 0.00 -0.281 N ATOM 34 C LIG 1 7.099 -0.198 -1.947 0.00 0.00 +0.137 C ATOM 35 C LIG 1 7.892 -0.054 -3.248 0.00 0.00 +0.179 C ATOM 36 O LIG 1 8.915 -1.054 -3.351 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 8.331 -2.365 -3.335 0.00 0.00 +0.179 C ATOM 38 C LIG 1 7.555 -2.612 -2.040 0.00 0.00 +0.137 C ATOM 39 O LIG 1 5.411 -2.972 -0.386 0.00 0.00 -0.253 OA ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 3.143 0.282 0.964 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 4.059 0.849 2.031 0.00 0.00 -0.045 A ATOM 42 C LIG 1 3.652 2.027 2.682 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.435 2.605 3.682 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.641 2.014 4.047 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.060 0.849 3.411 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.275 0.269 2.411 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 47 ATOM 47 C LIG 1 -0.533 -3.712 -0.042 0.00 0.00 +0.100 C BRANCH 47 48 ATOM 48 S LIG 1 -1.973 -4.291 -1.013 0.00 0.00 -0.162 S ATOM 49 C LIG 1 -1.118 -4.851 -2.509 0.00 0.00 +0.084 C ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18