REMARK Name = BDB043870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.407 -2.058 0.406 0.00 0.00 -0.311 NA ATOM 2 H LIG 1 -0.098 -3.006 0.193 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.724 -1.138 0.340 0.00 0.00 +0.084 C BRANCH 3 4 ATOM 4 C LIG 1 1.941 -1.706 1.103 0.00 0.00 +0.002 C ATOM 5 C LIG 1 1.635 -1.929 2.588 0.00 0.00 +0.009 C BRANCH 4 6 ATOM 6 C LIG 1 3.215 -0.855 0.874 0.00 0.00 +0.037 C BRANCH 6 7 ATOM 7 C LIG 1 3.134 0.647 1.215 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 2.769 0.804 2.582 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.508 0.491 3.133 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.469 1.393 0.896 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 N LIG 1 4.702 1.435 -0.548 0.00 0.00 -0.275 N ATOM 12 H LIG 1 4.117 2.008 -1.144 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 5.572 0.611 -1.193 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.298 -0.204 -0.649 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 5.477 0.840 -2.521 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 6.291 0.089 -3.458 0.00 0.00 +0.107 C ATOM 17 C LIG 1 7.785 0.344 -3.231 0.00 0.00 +0.055 C ATOM 18 C LIG 1 5.951 -1.406 -3.416 0.00 0.00 +0.055 C ATOM 19 C LIG 1 5.905 0.640 -4.840 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 4.502 2.837 1.451 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 4.972 2.941 2.885 0.00 0.00 -0.046 A ATOM 22 C LIG 1 6.309 2.675 3.214 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.745 2.767 4.536 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.851 3.128 5.542 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.522 3.400 5.226 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.084 3.310 3.904 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.592 -1.723 -0.408 0.00 0.00 +0.083 C BRANCH 27 28 ATOM 28 C LIG 1 -2.072 -0.227 -0.335 0.00 0.00 +0.136 C BRANCH 28 29 ATOM 29 O LIG 1 -1.094 0.619 -0.979 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -0.885 0.227 -1.843 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.421 0.036 -1.048 0.00 0.00 +0.072 C BRANCH 31 33 ATOM 32 C LIG 1 -3.528 2.456 -0.214 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -4.073 1.383 -0.812 0.00 0.00 +0.010 C BRANCH 33 34 ATOM 34 C LIG 1 -5.514 1.522 -1.190 0.00 0.00 +0.240 C ATOM 35 N LIG 1 -5.804 1.056 -2.448 0.00 0.00 -0.311 N ATOM 36 H LIG 1 -5.048 0.790 -3.062 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -6.337 2.017 -0.429 0.00 0.00 -0.271 OA BRANCH 35 38 ATOM 38 C LIG 1 -7.141 1.121 -3.005 0.00 0.00 +0.107 C BRANCH 38 39 ATOM 39 C LIG 1 -7.327 2.307 -3.963 0.00 0.00 -0.000 C ATOM 40 C LIG 1 -7.267 3.653 -3.238 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -8.662 2.175 -4.699 0.00 0.00 +0.009 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -2.690 -2.762 -0.053 0.00 0.00 +0.024 C BRANCH 42 43 ATOM 43 C LIG 1 -3.411 -2.600 1.310 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -4.638 -3.541 1.387 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.346 -4.817 2.166 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.952 -4.517 3.613 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -3.230 -3.179 3.777 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.468 -2.794 2.514 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 21