REMARK Name = BDB055965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 2.772 -0.089 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.593 3.909 0.829 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.368 4.779 0.348 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.962 3.846 1.627 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.080 2.790 -0.683 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.173 1.906 -1.792 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.100 0.994 -1.432 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.208 2.540 0.341 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.629 2.253 -0.218 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -2.745 0.754 -0.552 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.018 0.240 -0.429 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -4.770 0.845 -0.125 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.789 0.043 -0.854 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.340 -1.141 -0.743 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 -4.241 -2.114 0.458 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -4.659 -3.512 -0.042 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -5.211 -1.685 1.574 0.00 0.00 +0.015 C BRANCH 15 18 ATOM 18 C LIG 1 -2.816 -2.197 1.043 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -1.851 -2.519 0.049 0.00 0.00 -0.394 OA ATOM 20 H LIG 1 -1.691 -1.690 -0.456 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 -3.080 4.667 -0.900 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -3.076 3.203 -1.365 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -4.469 2.884 -1.922 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 1.756 1.446 0.637 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 N LIG 1 1.657 0.239 -0.204 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 2.852 -0.122 -1.039 0.00 0.00 +0.033 C ATOM 27 C LIG 1 4.113 0.757 -0.844 0.00 0.00 +0.029 C ATOM 28 C LIG 1 2.413 0.020 -2.511 0.00 0.00 +0.029 C ATOM 29 C LIG 1 3.308 -1.615 -0.826 0.00 0.00 +0.135 C ATOM 30 N LIG 1 3.389 -1.950 0.597 0.00 0.00 -0.267 N ATOM 31 C LIG 1 2.304 -1.557 1.397 0.00 0.00 +0.234 C ATOM 32 O LIG 1 2.203 -1.723 2.612 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 1.174 -0.919 0.587 0.00 0.00 +0.181 C BRANCH 30 34 ATOM 34 C LIG 1 4.565 -2.562 1.135 0.00 0.00 +0.055 A ATOM 35 C LIG 1 5.276 -3.598 0.493 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 4.705 -4.412 -0.928 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 6.456 -4.110 1.053 0.00 0.00 +0.022 A ATOM 38 C LIG 1 6.941 -3.614 2.260 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.240 -2.613 2.920 0.00 0.00 +0.002 A ATOM 40 C LIG 1 5.065 -2.097 2.365 0.00 0.00 +0.025 A ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14