REMARK Name = BDB043320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.385 0.196 -1.403 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 3.429 -0.370 -0.104 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.951 0.239 -0.725 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.062 -0.508 -0.201 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.436 -1.239 0.568 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.220 -1.119 0.870 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 5.129 -2.155 0.153 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.486 -3.349 -0.591 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.506 -4.177 0.267 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.475 -4.944 -0.568 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.070 -5.424 -1.885 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.539 -4.256 -2.755 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.883 -2.992 -1.955 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 5.110 -0.174 1.721 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 5.856 0.706 0.872 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 6.258 1.354 1.486 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.383 0.590 2.856 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 5.396 1.144 3.713 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 5.545 0.499 4.425 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 3.384 1.706 2.506 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 2.684 3.932 1.577 0.00 0.00 +0.007 C ATOM 22 C LIG 1 3.863 2.960 1.734 0.00 0.00 -0.015 C ATOM 23 C LIG 1 5.010 3.721 2.411 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.050 -0.145 -1.396 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -0.240 -1.113 -1.607 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -0.938 0.439 -0.526 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -0.701 1.433 0.154 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.258 -0.241 -0.468 0.00 0.00 +0.091 C ATOM 29 C LIG 1 -3.275 0.144 0.596 0.00 0.00 +0.091 C ATOM 30 C LIG 1 -3.533 0.479 -0.859 0.00 0.00 +0.018 C BRANCH 29 31 ATOM 31 C LIG 1 -3.982 -0.922 1.347 0.00 0.00 +0.220 C ATOM 32 N LIG 1 -5.285 -0.616 1.730 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -5.718 -1.150 3.023 0.00 0.00 +0.136 C ATOM 34 C LIG 1 -6.262 -2.580 2.889 0.00 0.00 +0.179 C ATOM 35 O LIG 1 -7.324 -2.631 1.916 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -6.858 -2.184 0.631 0.00 0.00 +0.179 C ATOM 37 C LIG 1 -6.340 -0.733 0.712 0.00 0.00 +0.136 C ATOM 38 O LIG 1 -3.363 -1.895 1.761 0.00 0.00 -0.275 OA ENDBRANCH 29 31 BRANCH 30 39 ATOM 39 C LIG 1 -3.563 1.929 -1.265 0.00 0.00 +0.040 C BRANCH 39 40 ATOM 40 C LIG 1 -4.980 2.452 -1.187 0.00 0.00 -0.047 A ATOM 41 C LIG 1 -5.567 2.724 0.061 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -6.895 3.142 0.142 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.646 3.311 -1.021 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.069 3.058 -2.267 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.745 2.624 -2.349 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 1.711 1.690 -1.518 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 1.193 2.280 -2.791 0.00 0.00 +0.051 A ATOM 48 N LIG 1 1.885 2.020 -3.966 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 1.252 2.581 -4.979 0.00 0.00 +0.156 A ATOM 50 S LIG 1 -0.187 3.444 -4.595 0.00 0.00 -0.084 S ATOM 51 C LIG 1 0.063 3.067 -2.937 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17