REMARK Name = BDB050850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 0.759 -0.530 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.642 0.142 -0.621 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.794 1.041 -0.170 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.361 -0.268 -0.913 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.113 -1.355 -1.435 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.815 -0.700 -0.788 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.109 0.137 -1.049 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -5.261 -0.712 -1.094 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -5.059 -1.442 -1.708 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.365 1.331 -0.081 0.00 0.00 +0.148 C BRANCH 10 12 ATOM 11 C LIG 1 -3.195 3.109 1.034 0.00 0.00 +0.194 C ATOM 12 O LIG 1 -3.221 2.209 -0.073 0.00 0.00 -0.377 OA ENDBRANCH 10 12 BRANCH 10 13 ATOM 13 C LIG 1 -5.677 2.082 -0.404 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -5.865 2.608 -1.845 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -7.205 3.342 -1.931 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -4.747 3.536 -2.317 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.915 -1.833 0.267 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -3.440 -1.512 1.683 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.527 -0.573 2.498 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -1.641 -1.328 3.484 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.480 -2.080 4.515 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.792 -2.625 3.941 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.699 -2.840 2.435 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.042 0.138 -0.686 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.252 -0.115 -1.648 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.559 -0.637 0.324 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.024 -0.739 1.422 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.846 -1.359 -0.063 0.00 0.00 +0.101 C BRANCH 28 29 ATOM 29 C LIG 1 4.912 -0.351 -0.517 0.00 0.00 +0.185 C BRANCH 29 30 ATOM 30 S LIG 1 5.386 0.842 0.732 0.00 0.00 -0.002 S ATOM 31 O LIG 1 6.150 0.147 1.753 0.00 0.00 -0.169 OA ATOM 32 O LIG 1 4.258 1.687 1.071 0.00 0.00 -0.169 OA BRANCH 30 33 ATOM 33 C LIG 1 6.525 1.880 -0.165 0.00 0.00 +0.088 A ATOM 34 C LIG 1 6.021 2.793 -1.097 0.00 0.00 +0.027 A ATOM 35 C LIG 1 6.904 3.604 -1.807 0.00 0.00 +0.002 A ATOM 36 C LIG 1 8.277 3.511 -1.578 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.773 2.611 -0.633 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.897 1.788 0.079 0.00 0.00 +0.027 A ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 4.353 -2.283 1.066 0.00 0.00 +0.049 C BRANCH 39 40 ATOM 40 C LIG 1 3.816 -3.706 1.047 0.00 0.00 -0.047 A ATOM 41 C LIG 1 4.639 -4.743 1.519 0.00 0.00 +0.003 A ATOM 42 C LIG 1 4.186 -6.065 1.539 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.901 -6.369 1.098 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.063 -5.347 0.658 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.510 -4.025 0.644 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.625 2.050 -1.350 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 0.688 1.850 -2.835 0.00 0.00 +0.051 A ATOM 48 N LIG 1 1.628 0.973 -3.369 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 1.490 0.925 -4.676 0.00 0.00 +0.156 A ATOM 50 S LIG 1 0.282 1.939 -5.349 0.00 0.00 -0.084 S ATOM 51 C LIG 1 -0.119 2.474 -3.772 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19