REMARK Name = BDB043564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.226 0.169 -0.063 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.266 -1.323 -0.148 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.810 -1.955 -1.065 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.840 -1.220 -2.398 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.074 0.286 -2.249 0.00 0.00 +0.052 C ATOM 6 C LIG 1 0.621 0.924 -3.595 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.242 0.934 -1.134 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.094 2.160 -1.166 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.199 -1.985 1.234 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.227 -2.841 1.661 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.166 -3.453 2.915 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.075 -3.217 3.749 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.003 -3.967 5.296 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.956 -2.376 3.341 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.895 -1.764 2.088 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.604 -3.453 -1.296 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.591 -4.357 -0.868 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.418 -5.729 -1.047 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.635 -6.821 -0.508 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.268 -6.223 -1.656 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.718 -5.338 -2.090 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.552 -3.962 -1.911 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.181 0.799 0.890 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.788 2.175 1.393 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.948 2.532 2.855 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.425 2.356 2.273 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.682 0.661 0.625 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.391 0.860 -0.991 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -2.451 0.396 -1.993 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.664 0.154 -0.894 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.923 2.645 -2.388 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.818 2.624 -1.310 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -2.627 3.411 -1.859 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.356 3.293 -0.041 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.564 0.679 -2.084 0.00 0.00 +0.090 C BRANCH 35 36 ATOM 36 C LIG 1 3.193 0.436 -0.754 0.00 0.00 +0.108 A ATOM 37 N LIG 1 3.220 1.392 0.231 0.00 0.00 -0.345 N ATOM 38 H LIG 1 2.806 2.320 0.174 0.00 0.00 +0.167 HD ATOM 39 C LIG 1 3.999 0.918 1.262 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.381 -0.341 0.852 0.00 0.00 +0.134 A ATOM 41 N LIG 1 3.873 -0.629 -0.385 0.00 0.00 -0.240 NA BRANCH 39 42 ATOM 42 C LIG 1 4.309 1.674 2.511 0.00 0.00 +0.175 C BRANCH 42 43 ATOM 43 C LIG 1 4.213 3.184 2.365 0.00 0.00 +0.311 C ATOM 44 O LIG 1 3.642 3.777 1.461 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 4.793 3.848 3.394 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 5.215 3.275 4.063 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12