REMARK Name = BDB010417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.234 -1.599 0.350 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.053 -1.098 0.529 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.932 -1.744 1.385 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.157 -1.150 1.402 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.053 -0.120 0.598 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.627 -2.838 2.102 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.639 -3.230 1.902 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.779 -0.021 0.069 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -1.558 -2.681 1.086 0.00 0.00 -0.208 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 3.032 0.764 0.253 0.00 0.00 -0.295 N ATOM 11 C LIG 1 4.237 0.199 -0.421 0.00 0.00 +0.105 C ATOM 12 C LIG 1 5.187 -0.526 0.559 0.00 0.00 +0.139 C ATOM 13 O LIG 1 6.404 -0.933 -0.081 0.00 0.00 -0.375 OA ATOM 14 C LIG 1 6.249 -1.538 -1.365 0.00 0.00 +0.160 C ATOM 15 C LIG 1 4.815 -1.902 -1.724 0.00 0.00 +0.030 C ATOM 16 C LIG 1 5.572 0.407 1.710 0.00 0.00 +0.035 C ATOM 17 C LIG 1 4.345 1.024 2.371 0.00 0.00 +0.022 C ATOM 18 C LIG 1 3.906 -0.678 -1.644 0.00 0.00 +0.027 C ATOM 19 C LIG 1 3.422 1.688 1.346 0.00 0.00 +0.108 C ENDBRANCH 5 10 BRANCH 7 20 ATOM 20 C LIG 1 -1.053 -4.428 2.666 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -0.171 -5.016 3.490 0.00 0.00 -0.269 N ATOM 22 H LIG 1 0.781 -4.736 3.663 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -0.793 -6.064 4.043 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -0.310 -6.847 4.845 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -2.075 -6.116 3.553 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -2.205 -5.016 2.644 0.00 0.00 -0.051 NA ENDBRANCH 7 20 BRANCH 1 27 ATOM 27 N LIG 1 -2.159 -1.040 -0.517 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -1.751 -0.648 -1.355 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 -3.238 -2.847 -1.771 0.00 0.00 +0.028 C ATOM 30 C LIG 1 -3.432 -1.731 -0.745 0.00 0.00 +0.072 C BRANCH 30 31 ATOM 31 C LIG 1 -4.469 -0.678 -1.184 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -4.350 0.013 -2.569 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -5.495 -0.881 -3.075 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -5.886 -1.144 -1.609 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 8 35 ATOM 35 C LIG 1 0.333 1.001 -0.861 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -0.715 1.979 -0.295 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.304 2.818 -1.440 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.328 3.833 -0.934 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.730 4.744 0.143 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.780 5.724 0.665 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.146 3.913 1.291 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.127 2.890 0.792 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 7