REMARK Name = BDB010406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.526 -1.735 0.182 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.651 -0.896 -0.483 0.00 0.00 -0.307 N ATOM 3 C LIG 1 0.622 -1.395 -0.298 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.417 -2.534 0.469 0.00 0.00 +0.185 A ATOM 5 N LIG 1 1.389 -3.366 0.874 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.592 -2.978 0.435 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.892 -1.898 -0.307 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.916 -1.053 -0.691 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.898 -2.722 0.770 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.397 -1.865 -1.713 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -3.643 -2.546 -0.567 0.00 0.00 +0.094 C ATOM 12 N LIG 1 -2.873 -1.514 0.196 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -3.363 -1.216 1.566 0.00 0.00 +0.131 C ATOM 14 C LIG 1 -4.844 -0.933 1.569 0.00 0.00 +0.185 C ATOM 15 S LIG 1 -5.711 -2.439 1.218 0.00 0.00 -0.028 S ATOM 16 O LIG 1 -6.819 -2.122 0.337 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -5.950 -3.113 2.481 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -4.538 -3.409 0.308 0.00 0.00 +0.188 C ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 3.721 -3.848 0.837 0.00 0.00 +0.220 A ATOM 20 N LIG 1 3.474 -4.946 1.570 0.00 0.00 -0.269 N ATOM 21 H LIG 1 2.580 -5.271 1.900 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 4.654 -5.540 1.791 0.00 0.00 +0.440 A ATOM 23 O LIG 1 4.833 -6.567 2.425 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 5.635 -4.795 1.184 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 4.975 -3.684 0.565 0.00 0.00 -0.051 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 N LIG 1 2.218 0.075 -1.435 0.00 0.00 -0.324 N ATOM 27 H LIG 1 1.600 0.846 -1.229 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.603 0.528 -1.637 0.00 0.00 +0.072 C ATOM 29 C LIG 1 4.412 -0.439 -2.499 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.329 0.862 -0.334 0.00 0.00 +0.009 C ATOM 31 C LIG 1 5.578 1.782 -0.449 0.00 0.00 +0.005 C ATOM 32 C LIG 1 5.143 2.417 0.888 0.00 0.00 +0.001 C ATOM 33 C LIG 1 3.704 1.986 0.540 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 -1.056 0.234 -1.300 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.494 1.479 -0.504 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.062 2.538 -1.463 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.521 3.790 -0.717 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.398 4.384 0.142 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -1.900 5.597 0.923 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -0.823 3.327 1.093 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.360 2.083 0.337 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7