REMARK Name = BDB013463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.268 0.619 -2.403 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.050 0.011 -1.764 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.067 -0.500 -0.451 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.119 -1.040 0.094 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.321 -1.068 -0.630 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.313 -0.546 -1.932 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.150 -0.012 -2.487 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.322 -0.495 0.408 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 2.847 0.863 0.724 0.00 0.00 -0.180 NA ATOM 10 C LIG 1 1.867 1.674 1.496 0.00 0.00 +0.131 C BRANCH 9 11 ATOM 11 S LIG 1 4.410 0.883 1.417 0.00 0.00 +0.035 S ATOM 12 O LIG 1 4.662 2.239 1.860 0.00 0.00 -0.158 OA ATOM 13 O LIG 1 4.493 -0.221 2.350 0.00 0.00 -0.158 OA BRANCH 11 14 ATOM 14 C LIG 1 5.484 0.581 0.008 0.00 0.00 +0.148 C ATOM 15 C LIG 1 6.899 1.108 0.270 0.00 0.00 +0.028 C ATOM 16 C LIG 1 7.775 0.259 -0.632 0.00 0.00 +0.002 C ATOM 17 C LIG 1 7.180 -1.127 -0.461 0.00 0.00 +0.002 C ATOM 18 C LIG 1 5.673 -0.894 -0.366 0.00 0.00 +0.028 C ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 19 ATOM 19 C LIG 1 -2.626 -1.648 -0.075 0.00 0.00 +0.060 C BRANCH 19 20 ATOM 20 C LIG 1 -3.775 -0.622 -0.003 0.00 0.00 -0.034 A ATOM 21 C LIG 1 -3.700 0.619 0.693 0.00 0.00 -0.017 A ATOM 22 C LIG 1 -2.462 1.106 1.390 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -4.850 1.445 0.669 0.00 0.00 +0.116 A ATOM 24 N LIG 1 -5.056 2.684 1.228 0.00 0.00 -0.129 NA ATOM 25 N LIG 1 -6.292 3.071 0.945 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 -6.862 2.091 0.222 0.00 0.00 -0.247 N ATOM 27 C LIG 1 -8.221 2.248 -0.223 0.00 0.00 +0.175 C ATOM 28 C LIG 1 -6.004 1.047 0.007 0.00 0.00 +0.089 A ATOM 29 C LIG 1 -6.109 -0.162 -0.675 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -4.975 -0.978 -0.665 0.00 0.00 +0.007 A ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 -2.497 -2.451 1.233 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -3.738 -3.229 1.568 0.00 0.00 +0.306 C ATOM 33 O LIG 1 -4.360 -3.173 2.616 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.102 -4.099 0.608 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -4.881 -4.554 0.994 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 19 31 ENDBRANCH 5 19 TORSDOF 9