REMARK Name = BDB043324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.140 -1.179 0.034 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.411 -0.243 0.007 0.00 0.00 +0.218 C ATOM 3 N LIG 1 1.394 -0.844 0.708 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.333 -0.595 1.687 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.469 -0.140 -1.210 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 4.636 -0.548 1.333 0.00 0.00 +0.014 C ATOM 7 C LIG 1 4.859 0.564 0.326 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.471 0.308 0.879 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 5.535 1.833 0.719 0.00 0.00 +0.220 C ATOM 10 N LIG 1 5.797 2.752 -0.283 0.00 0.00 -0.297 N ATOM 11 C LIG 1 6.509 3.988 0.040 0.00 0.00 +0.136 C ATOM 12 C LIG 1 7.446 4.386 -1.105 0.00 0.00 +0.179 C ATOM 13 O LIG 1 6.803 4.526 -2.382 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 5.517 3.898 -2.466 0.00 0.00 +0.179 C ATOM 15 C LIG 1 5.444 2.576 -1.696 0.00 0.00 +0.136 C ATOM 16 O LIG 1 5.804 2.028 1.901 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 C LIG 1 4.760 -1.987 0.901 0.00 0.00 +0.008 C BRANCH 17 19 ATOM 18 C LIG 1 7.238 -1.996 0.342 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.139 -2.584 1.230 0.00 0.00 -0.017 C ATOM 20 C LIG 1 6.099 -4.104 1.065 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.742 0.083 0.020 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.824 0.014 -0.833 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -1.800 -0.755 -1.495 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.544 1.041 0.769 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.577 1.191 -1.270 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -3.599 0.802 -2.370 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -4.935 0.128 -1.980 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -5.737 -0.147 -3.277 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -6.739 -1.285 -3.122 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.050 -2.600 -2.760 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.763 -2.414 -1.956 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.811 -1.144 -1.116 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -3.108 2.167 -0.163 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -3.866 3.220 -0.791 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -4.779 2.907 -0.913 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -3.910 1.563 1.026 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 -3.205 0.497 1.667 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -2.303 0.839 1.831 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -4.221 2.645 2.087 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -5.329 2.300 3.110 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -5.001 1.086 3.979 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -6.699 2.131 2.448 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 -0.600 -2.322 0.738 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 0.022 -3.645 0.432 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -0.323 -4.265 -0.760 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 0.338 -5.396 -0.875 0.00 0.00 +0.156 A ATOM 47 S LIG 1 1.394 -5.788 0.417 0.00 0.00 -0.084 S ATOM 48 C LIG 1 0.938 -4.334 1.203 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17