REMARK Name = BDB054631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.212 0.112 -0.658 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -3.195 0.538 -1.596 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.933 1.261 -2.871 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -4.418 0.196 -1.027 0.00 0.00 +0.078 A ATOM 5 N LIG 1 -4.110 -0.486 0.148 0.00 0.00 -0.230 N ATOM 6 N LIG 1 -2.785 -0.417 0.439 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.973 -1.110 1.089 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -6.011 -1.978 0.722 0.00 0.00 +0.068 A ATOM 9 CL LIG 1 -6.212 -2.620 -0.870 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -6.857 -2.504 1.708 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -6.647 -2.194 3.050 0.00 0.00 +0.042 A ATOM 12 CL LIG 1 -7.688 -2.852 4.251 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.585 -1.378 3.428 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.741 -0.845 2.452 0.00 0.00 +0.031 A ENDBRANCH 5 7 BRANCH 4 15 ATOM 15 C LIG 1 -5.769 0.571 -1.461 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.606 1.318 -0.619 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -7.890 1.680 -1.035 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -8.340 1.305 -2.299 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -9.922 1.748 -2.809 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -7.516 0.576 -3.152 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -6.231 0.216 -2.736 0.00 0.00 +0.011 A ENDBRANCH 4 15 BRANCH 1 24 ATOM 22 N LIG 1 -0.113 -0.282 0.363 0.00 0.00 -0.280 N ATOM 23 H LIG 1 -0.763 -0.665 1.045 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 -0.739 0.241 -0.753 0.00 0.00 +0.269 C ATOM 25 O LIG 1 -0.194 0.755 -1.723 0.00 0.00 -0.268 OA BRANCH 22 29 ATOM 26 C LIG 1 3.976 -0.490 1.404 0.00 0.00 +0.122 A ATOM 27 C LIG 1 2.977 -0.999 2.235 0.00 0.00 +0.047 A ATOM 28 C LIG 1 1.629 -0.920 1.870 0.00 0.00 +0.027 A ATOM 29 C LIG 1 1.258 -0.336 0.657 0.00 0.00 +0.034 A ATOM 30 C LIG 1 2.256 0.158 -0.181 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.608 0.078 0.189 0.00 0.00 +0.047 A BRANCH 26 32 ATOM 32 O LIG 1 5.237 -0.632 1.900 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 6.364 0.056 1.343 0.00 0.00 +0.200 C ATOM 34 C LIG 1 6.205 1.577 1.503 0.00 0.00 +0.067 C ATOM 35 C LIG 1 7.542 -0.388 2.235 0.00 0.00 +0.067 C BRANCH 33 36 ATOM 36 C LIG 1 6.764 -0.373 -0.089 0.00 0.00 +0.351 C ATOM 37 O LIG 1 6.405 -1.407 -0.640 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 7.615 0.538 -0.649 0.00 0.00 -0.462 OA BRANCH 38 40 ATOM 39 C LIG 1 9.321 -0.646 -1.892 0.00 0.00 +0.048 C ATOM 40 C LIG 1 8.086 0.231 -1.970 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 29 ENDBRANCH 1 24 TORSDOF 9