REMARK Name = BDB001297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.889 0.544 0.981 0.00 0.00 -0.295 N ATOM 2 H LIG 1 1.309 1.308 0.671 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.557 0.053 2.218 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.204 0.103 2.518 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.874 0.340 1.544 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -2.072 -0.611 1.764 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -2.615 -0.451 3.212 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -1.603 0.140 4.192 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.189 -0.304 3.862 0.00 0.00 +0.109 C ATOM 10 O LIG 1 2.395 -0.394 2.998 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.292 0.579 0.532 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 4.037 1.747 1.236 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 5.786 0.626 2.480 0.00 0.00 +0.101 C ATOM 14 N LIG 1 5.485 1.572 1.408 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 5.888 2.473 1.665 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.282 0.637 -1.012 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 4.591 0.556 -1.823 0.00 0.00 -0.009 C ATOM 18 C LIG 1 5.538 -0.577 -1.391 0.00 0.00 +0.003 C ATOM 19 C LIG 1 6.986 -0.367 -1.847 0.00 0.00 +0.000 C ATOM 20 C LIG 1 7.071 0.425 -3.143 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.450 1.817 -3.005 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.323 1.895 -1.969 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.202 -0.447 0.673 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -4.420 -1.341 0.972 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -4.254 -2.703 1.291 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -5.352 -3.522 1.567 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.642 -3.006 1.507 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.835 -1.672 1.160 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.737 -0.849 0.891 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 O LIG 1 -3.552 0.945 0.692 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.158 1.088 1.438 0.00 0.00 +0.211 HD ENDBRANCH 23 30 BRANCH 23 32 ATOM 32 C LIG 1 -2.652 -0.775 -0.748 0.00 0.00 +0.040 C BRANCH 32 33 ATOM 33 C LIG 1 -3.642 -0.725 -1.930 0.00 0.00 +0.005 C BRANCH 33 34 ATOM 34 C LIG 1 -4.185 0.673 -2.238 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -4.978 0.720 -3.541 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 O LIG 1 -6.085 -0.175 -3.462 0.00 0.00 -0.383 OA ATOM 37 C LIG 1 -6.948 -0.048 -4.582 0.00 0.00 +0.193 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 13