REMARK Name = BDB061684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.062 -1.305 -0.928 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.668 -1.401 -2.411 0.00 0.00 +0.237 C ATOM 3 O LIG 1 2.383 -2.011 -3.213 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.502 -0.844 -2.856 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.431 -0.935 -3.868 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.117 0.380 -2.326 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -1.633 0.427 -2.568 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.546 -1.012 -1.895 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.288 -0.750 -0.112 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.723 -1.954 0.697 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.939 -3.135 0.731 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -2.361 -4.258 1.462 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.545 -4.224 2.180 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.331 -3.076 2.151 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.671 -3.327 -0.021 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.452 -4.314 -0.703 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 0.207 -2.341 0.282 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.950 -1.940 1.411 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.559 -2.538 -0.174 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -4.882 -0.800 1.386 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -5.681 -0.558 0.256 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -6.596 0.511 0.206 0.00 0.00 -0.036 A ATOM 23 C LIG 1 -7.389 0.707 -1.056 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.740 1.326 1.344 0.00 0.00 +0.062 A ATOM 25 C LIG 1 -5.933 1.101 2.471 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.015 0.048 2.491 0.00 0.00 +0.009 A BRANCH 24 27 ATOM 27 C LIG 1 -7.700 2.450 1.449 0.00 0.00 +0.337 C ATOM 28 O LIG 1 -7.530 3.468 2.096 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 -8.859 2.211 0.816 0.00 0.00 -0.477 OA ATOM 30 H LIG 1 -9.399 3.005 1.003 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 18 20 BRANCH 6 31 ATOM 31 C LIG 1 0.513 1.571 -3.082 0.00 0.00 +0.236 C ATOM 32 N LIG 1 0.718 2.768 -2.394 0.00 0.00 -0.306 N ATOM 33 C LIG 1 0.697 2.866 -0.942 0.00 0.00 +0.131 C ATOM 34 C LIG 1 1.494 3.790 -3.082 0.00 0.00 +0.131 C ATOM 35 O LIG 1 0.775 1.454 -4.285 0.00 0.00 -0.274 OA ENDBRANCH 6 31 BRANCH 1 37 ATOM 36 C LIG 1 4.176 -0.454 0.035 0.00 0.00 +0.234 C ATOM 37 N LIG 1 3.524 -1.214 -0.910 0.00 0.00 -0.300 N ATOM 38 H LIG 1 4.000 -1.483 -1.769 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 3.594 0.012 1.013 0.00 0.00 -0.274 OA BRANCH 36 43 ATOM 40 C LIG 1 6.749 3.171 0.922 0.00 0.00 +0.109 C ATOM 41 C LIG 1 6.061 2.100 0.116 0.00 0.00 +0.213 C ATOM 42 N LIG 1 6.259 0.805 0.527 0.00 0.00 -0.290 N ATOM 43 C LIG 1 5.691 -0.310 -0.219 0.00 0.00 +0.162 C ATOM 44 C LIG 1 6.442 -1.536 0.302 0.00 0.00 +0.033 C ATOM 45 C LIG 1 6.805 -1.140 1.732 0.00 0.00 +0.021 C ATOM 46 C LIG 1 7.090 0.349 1.626 0.00 0.00 +0.108 C ATOM 47 O LIG 1 5.358 2.382 -0.854 0.00 0.00 -0.276 OA ENDBRANCH 36 43 ENDBRANCH 1 37 TORSDOF 6