REMARK Name = BDB053453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 -1.050 -1.933 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.983 -1.387 -2.433 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.260 -1.603 -1.691 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.155 -2.335 -2.694 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.716 -1.750 -4.033 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.785 -1.574 -3.859 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -3.178 -0.846 -2.688 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.919 -0.274 -1.258 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.963 -0.443 -0.371 0.00 0.00 -0.303 N ATOM 10 H LIG 1 2.014 -1.314 0.138 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.566 0.820 -1.692 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.568 0.703 0.294 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 3.197 0.229 1.603 0.00 0.00 -0.023 A ATOM 14 C LIG 1 4.521 -0.236 1.680 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.045 -0.701 2.889 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.252 -0.724 4.033 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.931 -0.286 3.971 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.407 0.181 2.764 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 3.526 1.490 -0.600 0.00 0.00 -0.023 A ATOM 20 C LIG 1 3.788 2.839 -0.300 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.672 3.587 -1.079 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.312 2.997 -2.167 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.070 1.661 -2.476 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.185 0.911 -1.697 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.373 -0.829 -0.409 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -3.651 -1.522 0.123 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -3.606 -3.042 -0.156 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -4.456 -3.881 0.802 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -5.639 -3.097 1.347 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.183 -1.865 2.128 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.864 -1.270 1.625 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -1.632 1.316 0.626 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -2.453 0.620 -0.242 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -2.999 1.129 -0.928 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -0.837 0.740 1.365 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -1.824 2.853 0.549 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -1.055 3.441 -0.630 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -0.175 3.649 2.211 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -1.580 3.529 1.843 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -1.976 4.467 1.796 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 9