REMARK Name = BDB001301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.005 0.487 1.040 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.897 1.477 0.888 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.822 -0.208 1.078 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.823 0.318 0.274 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.512 -0.283 0.367 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.609 0.675 -0.130 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.351 1.076 -1.598 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.127 1.029 -1.989 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.051 1.279 -0.805 0.00 0.00 +0.109 C ATOM 10 O LIG 1 1.671 -1.209 1.773 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 4.145 0.083 1.866 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.896 0.501 3.346 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 5.066 -1.292 4.487 0.00 0.00 +0.101 C ATOM 14 N LIG 1 4.951 0.152 4.311 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 4.703 0.563 5.212 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.447 0.699 1.310 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 6.045 -0.031 0.083 0.00 0.00 -0.009 C ATOM 18 C LIG 1 5.133 -0.009 -1.154 0.00 0.00 +0.003 C ATOM 19 C LIG 1 5.796 -0.642 -2.377 0.00 0.00 +0.000 C ATOM 20 C LIG 1 7.148 -0.012 -2.683 0.00 0.00 +0.000 C ATOM 21 C LIG 1 8.066 -0.062 -1.468 0.00 0.00 +0.000 C ATOM 22 C LIG 1 7.416 0.588 -0.251 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.067 0.182 0.170 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -3.362 -1.200 -0.433 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -3.920 -1.358 -1.715 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -4.184 -2.627 -2.256 0.00 0.00 -0.050 A ATOM 27 C LIG 1 -4.752 -2.758 -3.638 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.856 -3.766 -1.517 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -3.293 -3.638 -0.251 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.051 -2.372 0.284 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -3.169 0.093 1.604 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.969 -0.424 1.808 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 -4.089 1.286 -0.246 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 -5.541 1.024 0.191 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -6.478 2.123 -0.324 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -7.932 1.871 0.066 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 -8.052 1.907 1.486 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -9.389 1.672 1.906 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13