REMARK Name = BDB047066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.562 0.652 -0.399 0.00 0.00 +0.086 A ATOM 2 C LIG 1 4.201 0.466 -0.656 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.251 1.321 -0.112 0.00 0.00 +0.093 A ATOM 4 C LIG 1 1.976 0.878 -0.539 0.00 0.00 +0.095 A ATOM 5 C LIG 1 2.161 -0.233 -1.339 0.00 0.00 +0.195 A ATOM 6 N LIG 1 3.566 2.371 0.682 0.00 0.00 -0.253 NA ATOM 7 C LIG 1 4.884 2.534 0.919 0.00 0.00 +0.112 A ATOM 8 N LIG 1 3.512 -0.465 -1.394 0.00 0.00 -0.324 N ATOM 9 H LIG 1 3.948 -1.220 -1.906 0.00 0.00 +0.169 HD ATOM 10 C LIG 1 5.896 1.731 0.421 0.00 0.00 +0.037 A ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 7.816 -0.086 -0.707 0.00 0.00 -0.245 OA ATOM 12 C LIG 1 6.627 -0.212 -0.933 0.00 0.00 +0.339 C BRANCH 12 13 ATOM 13 O LIG 1 6.166 -1.195 -1.730 0.00 0.00 -0.477 OA ATOM 14 H LIG 1 6.984 -1.663 -2.002 0.00 0.00 +0.295 HD ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 O LIG 1 1.351 -1.059 -2.005 0.00 0.00 -0.473 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.047 -0.748 -1.989 0.00 0.00 +0.266 C BRANCH 16 17 ATOM 17 C LIG 1 -0.741 -1.217 -0.728 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -1.734 -0.423 -0.135 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -2.399 -0.862 1.014 0.00 0.00 +0.139 A ATOM 20 C LIG 1 -2.059 -2.082 1.601 0.00 0.00 +0.083 A ATOM 21 CL LIG 1 -2.811 -2.632 3.054 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 -1.084 -2.886 1.009 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -0.436 -2.460 -0.155 0.00 0.00 +0.008 A BRANCH 19 24 ATOM 24 O LIG 1 -3.328 -0.019 1.569 0.00 0.00 -0.490 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.640 -0.320 1.076 0.00 0.00 +0.232 C BRANCH 25 26 ATOM 26 C LIG 1 -5.534 0.831 1.422 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -6.779 1.106 0.616 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -5.606 2.045 0.530 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 8