REMARK Name = BDB010901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.343 0.869 -0.833 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.538 0.186 -0.723 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.415 1.129 -0.203 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.696 0.888 0.118 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -4.053 -0.382 -0.113 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -3.295 -1.368 -0.628 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.823 2.344 -0.063 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 -2.015 -1.099 -0.967 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.581 2.185 -0.471 0.00 0.00 +0.155 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.450 -0.720 0.242 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -6.250 0.234 0.747 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.017 1.198 0.925 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.439 -0.337 0.976 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.424 0.218 1.435 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.365 -1.658 0.607 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.031 -1.869 0.128 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.272 -2.191 -1.568 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.866 -3.301 -0.817 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.145 -4.324 -1.425 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.385 -5.677 -0.515 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.146 -4.215 -2.776 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.239 -3.168 -3.544 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.956 -2.197 -2.928 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 0.459 3.371 -0.488 0.00 0.00 +0.214 C ATOM 25 C LIG 1 0.915 3.823 0.909 0.00 0.00 +0.210 C ATOM 26 O LIG 1 0.587 5.205 0.617 0.00 0.00 -0.372 OA ATOM 27 C LIG 1 -0.154 4.780 -0.559 0.00 0.00 +0.210 C ATOM 28 F LIG 1 1.445 3.120 -1.384 0.00 0.00 -0.229 F ENDBRANCH 9 24 BRANCH 1 29 ATOM 29 C LIG 1 0.951 0.333 -1.226 0.00 0.00 +0.127 C BRANCH 29 34 ATOM 30 C LIG 1 3.834 0.639 2.793 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.947 -0.574 1.864 0.00 0.00 -0.014 C ATOM 32 C LIG 1 4.424 -0.166 0.458 0.00 0.00 +0.003 C ATOM 33 C LIG 1 3.335 -0.226 -0.618 0.00 0.00 +0.005 C ATOM 34 C LIG 1 1.984 0.261 -0.085 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.506 -0.620 1.085 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.634 -1.360 1.807 0.00 0.00 +0.003 C ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 5