REMARK Name = BDB009828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.453 0.526 -0.305 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.505 -0.418 0.158 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.934 0.148 -0.077 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.057 1.664 0.173 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.810 2.369 0.737 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.596 2.120 2.242 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.557 1.887 -0.013 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.348 2.683 -0.268 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.399 -1.846 -0.395 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.043 -2.898 0.469 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.942 -4.209 -0.004 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.197 -4.483 -1.345 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.077 -6.097 -1.927 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.550 -3.458 -2.217 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.651 -2.146 -1.744 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.012 -0.629 0.676 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.050 -0.675 2.079 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.039 -1.409 2.736 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.060 -1.458 4.456 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.004 -2.104 2.014 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.981 -2.066 0.621 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.993 -1.333 -0.042 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.829 0.001 -0.865 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.874 0.095 -2.381 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.201 0.739 -3.236 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.144 1.391 -3.116 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.087 0.575 -0.196 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.439 -0.585 -0.244 0.00 0.00 -0.029 S ATOM 29 O LIG 1 3.808 -0.811 -1.627 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.092 -1.692 0.626 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.761 0.329 0.534 0.00 0.00 +0.177 C BRANCH 31 33 ATOM 32 C LIG 1 6.215 -1.722 1.074 0.00 0.00 +0.017 C ATOM 33 C LIG 1 6.114 -0.360 0.392 0.00 0.00 +0.034 C ATOM 34 C LIG 1 6.756 -0.307 -1.011 0.00 0.00 +0.170 C ATOM 35 O LIG 1 7.932 0.358 -0.489 0.00 0.00 -0.378 OA ATOM 36 C LIG 1 7.281 0.569 0.784 0.00 0.00 +0.170 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -1.928 3.904 0.488 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -3.160 4.565 1.049 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.860 4.178 1.967 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.431 5.731 0.431 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -4.223 6.075 0.895 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11