REMARK Name = BDB046784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.091 -1.407 -0.982 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -2.384 -0.898 -0.684 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -2.941 -1.040 0.590 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -2.187 -1.708 1.531 0.00 0.00 +0.072 A ATOM 5 N LIG 1 -2.473 -2.004 2.870 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.381 -2.700 3.433 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -0.430 -2.838 2.396 0.00 0.00 -0.295 N ATOM 8 C LIG 1 0.855 -3.464 2.522 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -1.277 -3.099 4.582 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -3.663 -1.613 3.571 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -0.922 -2.225 1.237 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -0.352 -2.099 -0.012 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -3.099 -0.159 -1.681 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -2.931 -0.458 -2.645 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.970 1.533 -1.615 0.00 0.00 +0.073 S ATOM 16 O LIG 1 -1.686 1.896 -1.054 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -3.396 2.023 -2.908 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.240 1.964 -0.452 0.00 0.00 +0.112 A ATOM 19 C LIG 1 -5.579 1.780 -0.811 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -6.588 2.099 0.101 0.00 0.00 +0.163 A ATOM 21 C LIG 1 -6.247 2.606 1.375 0.00 0.00 +0.162 A ATOM 22 C LIG 1 -4.901 2.797 1.711 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -3.895 2.481 0.797 0.00 0.00 +0.032 A BRANCH 20 24 ATOM 24 O LIG 1 -7.930 1.940 -0.145 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 -8.322 1.591 -1.466 0.00 0.00 +0.277 C ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 -7.299 2.881 2.213 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 -7.004 3.459 3.477 0.00 0.00 +0.277 C ENDBRANCH 21 26 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 28 ATOM 28 O LIG 1 -0.650 -1.249 -2.285 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 2.745 -1.785 -3.502 0.00 0.00 +0.127 A ATOM 30 C LIG 1 1.381 -1.957 -3.278 0.00 0.00 +0.092 A ATOM 31 C LIG 1 0.697 -1.046 -2.471 0.00 0.00 +0.135 A ATOM 32 C LIG 1 1.351 0.059 -1.927 0.00 0.00 +0.092 A ATOM 33 C LIG 1 2.715 0.242 -2.153 0.00 0.00 +0.127 A ATOM 34 C LIG 1 3.405 -0.687 -2.933 0.00 0.00 +0.091 A BRANCH 29 35 ATOM 35 O LIG 1 3.554 -2.607 -4.237 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 2.984 -3.735 -4.900 0.00 0.00 +0.229 C BRANCH 36 38 ATOM 37 C LIG 1 4.249 -5.362 -3.423 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.893 -4.952 -3.981 0.00 0.00 +0.038 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 33 39 ATOM 39 O LIG 1 3.244 1.348 -1.550 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 4.605 1.693 -1.802 0.00 0.00 +0.229 C BRANCH 40 41 ATOM 41 C LIG 1 5.562 0.996 -0.832 0.00 0.00 +0.041 C BRANCH 41 42 ATOM 42 C LIG 1 5.194 1.142 0.649 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 5.199 2.593 1.137 0.00 0.00 +0.001 C BRANCH 43 44 ATOM 44 C LIG 1 4.953 2.669 2.646 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 4.930 4.119 3.130 0.00 0.00 +0.077 C BRANCH 45 46 ATOM 46 N LIG 1 4.722 4.188 4.572 0.00 0.00 -0.330 NA ATOM 47 H LIG 1 5.463 3.675 5.048 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 3.853 3.711 4.814 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 18