REMARK Name = BDB010314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.557 -1.604 0.614 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.260 -1.603 0.107 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.549 -2.712 0.304 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.757 -2.569 -0.301 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.740 -1.382 -0.858 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.179 -3.816 0.968 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.076 -3.745 1.421 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.517 -0.758 -0.665 0.00 0.00 -0.307 N ATOM 9 N LIG 1 1.941 -2.716 1.272 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.717 -0.863 -1.656 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -3.792 -0.020 -1.054 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -5.177 -0.287 -1.681 0.00 0.00 +0.027 C ATOM 13 C LIG 1 -5.538 -1.765 -1.790 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -4.366 -2.625 -2.255 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -3.176 -1.789 -2.712 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 -3.874 0.028 0.464 0.00 0.00 -0.009 A ATOM 17 C LIG 1 -4.071 -1.100 1.255 0.00 0.00 +0.116 A ATOM 18 N LIG 1 -4.206 -1.077 2.604 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 -4.130 0.125 3.206 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -3.937 1.311 2.522 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.816 1.258 1.136 0.00 0.00 +0.008 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 2.441 -0.538 0.463 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.961 0.336 0.631 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 4.239 0.793 1.412 0.00 0.00 +0.028 C ATOM 25 C LIG 1 3.742 -0.631 1.144 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 4.727 -1.446 0.294 0.00 0.00 +0.009 C ATOM 27 C LIG 1 6.239 -1.504 0.662 0.00 0.00 +0.005 C ATOM 28 C LIG 1 6.521 -1.653 -0.848 0.00 0.00 +0.001 C ATOM 29 C LIG 1 5.184 -0.924 -1.099 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 1.574 -4.954 2.169 0.00 0.00 +0.375 C ATOM 31 O LIG 1 0.968 -5.992 2.381 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 2.840 -4.817 2.633 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 3.011 -5.669 3.083 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.056 0.415 -1.388 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.543 1.779 -0.858 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.133 2.885 -1.853 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -0.169 4.261 -1.201 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.861 4.370 -0.063 0.00 0.00 -0.014 C ATOM 39 C LIG 1 0.425 5.435 0.944 0.00 0.00 +0.007 C ATOM 40 C LIG 1 1.121 3.016 0.623 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.103 2.106 0.582 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9