REMARK Name = BDB053613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.252 -0.339 0.120 0.00 0.00 +0.099 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 3.526 -0.160 -1.039 0.00 0.00 -0.295 N ATOM 3 H LIG 1 3.655 -0.074 -2.036 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 2.296 -0.683 -0.725 0.00 0.00 +0.302 C ATOM 5 N LIG 1 1.265 -0.231 -1.544 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -0.081 -0.739 -1.272 0.00 0.00 +0.116 C ATOM 7 C LIG 1 -0.834 0.209 -0.308 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -0.760 1.682 -0.775 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.654 2.099 -1.202 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.274 1.091 -2.164 0.00 0.00 +0.109 C ATOM 11 O LIG 1 2.131 -1.474 0.197 0.00 0.00 -0.253 OA BRANCH 2 12 ATOM 12 C LIG 1 4.729 -0.532 -0.267 0.00 0.00 +0.089 C BRANCH 12 13 ATOM 13 C LIG 1 4.672 0.116 1.141 0.00 0.00 +0.103 C BRANCH 13 15 ATOM 14 C LIG 1 4.507 2.176 2.384 0.00 0.00 +0.101 C ATOM 15 N LIG 1 4.689 1.587 1.065 0.00 0.00 -0.317 NA ATOM 16 H LIG 1 3.918 1.867 0.458 0.00 0.00 +0.122 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 5.978 -0.163 -1.108 0.00 0.00 +0.029 C BRANCH 17 18 ATOM 18 C LIG 1 7.393 -0.590 -0.618 0.00 0.00 -0.036 C ATOM 19 C LIG 1 7.968 0.393 0.417 0.00 0.00 +0.010 C ATOM 20 C LIG 1 8.339 -0.561 -1.841 0.00 0.00 +0.010 C ATOM 21 C LIG 1 7.400 -2.013 -0.041 0.00 0.00 +0.010 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 2 12 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -3.304 -0.675 -0.950 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -4.460 -1.432 -0.633 0.00 0.00 +0.134 A ATOM 24 C LIG 1 -5.449 -1.709 -1.593 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -5.301 -1.267 -2.901 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -4.177 -0.530 -3.244 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -3.201 -0.234 -2.282 0.00 0.00 +0.010 A BRANCH 23 28 ATOM 28 O LIG 1 -4.684 -1.824 0.674 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.930 -3.162 0.892 0.00 0.00 +0.128 A ATOM 30 C LIG 1 -5.981 -3.481 1.753 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -6.265 -4.817 2.037 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.489 -5.831 1.473 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.423 -5.509 0.632 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.137 -4.173 0.346 0.00 0.00 +0.046 A ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 22 BRANCH 1 35 ATOM 35 O LIG 1 -1.932 -1.614 0.730 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 -1.415 -1.446 1.536 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -2.859 0.549 1.255 0.00 0.00 +0.040 C BRANCH 37 38 ATOM 38 C LIG 1 -3.747 1.718 0.804 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 -4.087 2.638 1.982 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -4.979 3.802 1.561 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 O LIG 1 -4.265 4.635 0.649 0.00 0.00 -0.383 OA ATOM 42 C LIG 1 -5.058 5.729 0.210 0.00 0.00 +0.193 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15