REMARK Name = BDB010857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.799 -2.406 0.205 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.496 -1.057 0.202 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.827 -0.935 -0.164 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.183 -2.218 -0.552 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.377 -2.553 -1.063 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.196 -1.497 -1.154 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.959 -0.228 -0.771 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.766 0.092 -0.234 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.186 -3.114 -0.308 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.533 -1.786 -1.720 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.819 -3.037 -2.120 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.213 -3.841 -2.080 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.075 -3.021 -2.582 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.688 -3.976 -3.030 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.564 -1.743 -2.465 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.513 -0.958 -1.890 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 2.115 -3.076 0.817 0.00 0.00 +0.126 C ATOM 18 C LIG 1 2.155 -4.636 0.673 0.00 0.00 +0.043 C ATOM 19 C LIG 1 2.879 -4.460 -0.670 0.00 0.00 +0.006 C ATOM 20 C LIG 1 3.310 -3.065 -0.191 0.00 0.00 +0.043 C BRANCH 17 22 ATOM 21 C LIG 1 1.593 -2.946 3.203 0.00 0.00 +0.195 C ATOM 22 O LIG 1 2.462 -2.576 2.138 0.00 0.00 -0.369 OA ENDBRANCH 17 22 ENDBRANCH 1 17 BRANCH 8 23 ATOM 23 N LIG 1 -1.524 1.378 0.225 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -0.905 1.413 1.024 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.650 2.316 0.309 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -2.061 3.728 0.275 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -3.488 2.049 1.565 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.593 3.052 2.007 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.296 2.619 3.459 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -2.877 2.243 2.983 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.408 0.015 0.560 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.694 1.048 -0.555 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.432 0.450 -1.770 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.945 0.604 -1.658 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.372 2.083 -1.588 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.802 2.606 -2.959 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.274 2.985 -0.997 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.456 2.244 0.053 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8