REMARK Name = BDB033964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.247 2.094 2.155 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.661 2.510 4.171 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.947 2.997 3.093 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.358 3.810 2.649 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.562 1.363 4.587 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -3.312 3.027 6.008 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -2.579 3.552 4.786 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.325 1.530 1.187 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.924 0.529 0.328 0.00 0.00 -0.309 N ATOM 10 H LIG 1 0.060 0.405 0.140 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.464 2.000 1.139 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.860 -0.101 -0.614 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -2.013 0.758 -1.890 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.142 0.301 -2.785 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -4.469 0.610 -2.453 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.521 0.169 -3.257 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.258 -0.588 -4.399 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.942 -0.900 -4.739 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.888 -0.458 -3.937 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -1.422 -1.565 -0.899 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -0.086 -1.720 -1.489 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 0.631 -1.477 -0.810 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 0.026 -1.107 -2.293 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.609 1.019 2.849 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.741 0.554 1.978 0.00 0.00 +0.081 A ATOM 26 S LIG 1 1.888 -1.095 1.543 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.243 -0.724 0.548 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.538 0.627 0.673 0.00 0.00 +0.053 A ATOM 29 C LIG 1 4.674 1.374 0.062 0.00 0.00 +0.067 C ATOM 30 N LIG 1 2.648 1.352 1.458 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 3.849 -1.772 -0.276 0.00 0.00 -0.009 A ATOM 32 C LIG 1 4.038 -1.562 -1.654 0.00 0.00 +0.011 A ATOM 33 C LIG 1 4.530 -2.582 -2.474 0.00 0.00 +0.033 A ATOM 34 C LIG 1 4.850 -3.824 -1.913 0.00 0.00 +0.126 A ATOM 35 C LIG 1 4.698 -4.042 -0.538 0.00 0.00 +0.033 A ATOM 36 C LIG 1 4.200 -3.017 0.272 0.00 0.00 +0.011 A BRANCH 34 37 ATOM 37 N LIG 1 5.338 -4.908 -2.774 0.00 0.00 +0.056 N ATOM 38 O LIG 1 5.522 -6.017 -2.254 0.00 0.00 -0.126 OA ATOM 39 O LIG 1 5.535 -4.649 -3.970 0.00 0.00 -0.126 OA ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12