REMARK Name = BDB061320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.406 -0.009 2.385 0.00 0.00 -0.005 A ATOM 2 S LIG 1 -1.278 -0.307 0.942 0.00 0.00 -0.093 S ATOM 3 C LIG 1 -2.394 0.961 1.261 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.151 1.526 2.501 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.007 0.972 3.145 0.00 0.00 +0.012 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.399 1.276 0.308 0.00 0.00 +0.052 A ATOM 7 C LIG 1 -3.060 1.896 -1.019 0.00 0.00 +0.204 A ATOM 8 O LIG 1 -1.917 2.273 -1.271 0.00 0.00 -0.286 OA ATOM 9 C LIG 1 -4.184 2.088 -1.976 0.00 0.00 +0.122 A ATOM 10 C LIG 1 -5.428 1.815 -1.546 0.00 0.00 +0.104 A ATOM 11 N LIG 1 -5.747 1.328 -0.281 0.00 0.00 -0.347 N ATOM 12 C LIG 1 -4.695 1.057 0.586 0.00 0.00 +0.098 A BRANCH 9 13 ATOM 13 C LIG 1 -4.036 2.564 -3.356 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -4.897 3.133 -4.008 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.852 2.257 -3.906 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 -2.891 2.627 -4.811 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 11 17 ATOM 17 C LIG 1 -7.143 1.005 0.082 0.00 0.00 +0.156 C BRANCH 17 18 ATOM 18 C LIG 1 -7.566 -0.330 -0.489 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -7.160 -1.528 0.119 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.538 -2.760 -0.418 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.324 -2.808 -1.569 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.732 -1.626 -2.184 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.353 -0.393 -1.649 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 3 6 BRANCH 1 24 ATOM 24 C LIG 1 0.858 -0.775 2.675 0.00 0.00 +0.086 C BRANCH 24 30 ATOM 25 C LIG 1 2.442 0.799 1.346 0.00 0.00 +0.123 C ATOM 26 C LIG 1 3.820 0.766 0.784 0.00 0.00 +0.188 C ATOM 27 N LIG 1 4.256 -0.561 1.141 0.00 0.00 -0.260 N ATOM 28 C LIG 1 3.256 -1.240 1.840 0.00 0.00 +0.251 C ATOM 29 O LIG 1 3.249 -2.367 2.306 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 2.094 -0.331 1.970 0.00 0.00 +0.058 C BRANCH 27 31 ATOM 31 C LIG 1 5.547 -1.056 0.801 0.00 0.00 +0.038 A ATOM 32 C LIG 1 6.460 -0.249 0.099 0.00 0.00 +0.032 A ATOM 33 C LIG 1 7.746 -0.707 -0.252 0.00 0.00 -0.016 A ATOM 34 C LIG 1 8.136 -2.013 0.108 0.00 0.00 -0.018 A ATOM 35 C LIG 1 9.418 -2.473 -0.238 0.00 0.00 +0.008 A ATOM 36 C LIG 1 10.306 -1.652 -0.932 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.924 -0.363 -1.290 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.232 -2.820 0.806 0.00 0.00 +0.010 A ATOM 39 C LIG 1 8.653 0.107 -0.953 0.00 0.00 +0.008 A ATOM 40 C LIG 1 5.958 -2.347 1.145 0.00 0.00 +0.024 A ENDBRANCH 27 31 BRANCH 25 42 ATOM 41 C LIG 1 1.375 2.358 -0.012 0.00 0.00 +0.276 C ATOM 42 O LIG 1 1.693 1.947 1.317 0.00 0.00 -0.497 OA ENDBRANCH 25 42 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 9