REMARK Name = BDB011072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.139 1.371 -0.865 0.00 0.00 +0.156 A ATOM 2 N LIG 1 -0.363 0.214 -0.946 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.178 -0.857 -0.610 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.337 -0.256 -0.139 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.383 -0.910 0.384 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.212 -2.228 0.406 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.155 -2.927 -0.067 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.118 -2.250 -0.618 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.312 1.086 -0.326 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.302 -3.046 0.984 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.186 -4.385 0.986 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.424 -4.934 0.625 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.297 -4.872 1.554 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.553 -6.052 1.728 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.101 -3.817 1.909 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.406 -2.628 1.513 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.100 -3.083 -1.237 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.170 -3.035 -2.612 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.128 -3.882 -3.164 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.484 -3.815 -4.841 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.783 -4.774 -2.331 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.538 -4.874 -1.004 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.596 -4.041 -0.496 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.319 3.021 -2.731 0.00 0.00 +0.063 C ATOM 25 C LIG 1 -0.737 2.772 -1.333 0.00 0.00 +0.210 C ATOM 26 F LIG 1 0.626 2.826 -1.527 0.00 0.00 -0.227 F BRANCH 25 27 ATOM 27 C LIG 1 -1.153 3.837 -0.315 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -2.471 4.274 -0.197 0.00 0.00 +0.148 A ATOM 29 F LIG 1 -3.442 3.812 -0.995 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -2.801 5.225 0.763 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -1.808 5.727 1.594 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -0.518 5.255 1.426 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -0.170 4.334 0.499 0.00 0.00 -0.253 NA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 1.041 0.154 -1.317 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 2.086 0.261 -0.178 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.217 -1.026 0.640 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.433 -0.997 1.573 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.723 0.375 2.205 0.00 0.00 -0.014 C ATOM 39 C LIG 1 4.944 1.047 1.570 0.00 0.00 +0.007 C ATOM 40 C LIG 1 2.494 1.282 2.156 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.919 1.478 0.750 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6