REMARK Name = BDB009747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.460 -0.563 -0.324 0.00 0.00 -0.287 N ATOM 2 C LIG 1 0.550 0.509 -0.190 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.984 -0.001 -0.542 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.340 -1.379 0.060 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.173 -2.121 0.742 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.006 -1.602 2.188 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.117 -1.891 -0.057 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.828 -2.829 -0.409 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.229 1.728 -1.065 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.167 3.009 -0.491 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.106 4.128 -1.281 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.319 3.977 -2.650 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.659 5.357 -3.619 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.258 2.716 -3.237 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.017 1.597 -2.450 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.075 1.025 -0.247 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.796 1.598 -1.309 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.780 2.556 -1.062 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 5.645 3.250 -2.377 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.065 2.956 0.240 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.360 2.395 1.303 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.371 1.438 1.062 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.920 -0.220 -0.361 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 -2.555 -0.375 1.052 0.00 0.00 +0.197 C ATOM 25 O LIG 1 -2.595 -1.730 1.514 0.00 0.00 -0.459 OA ATOM 26 C LIG 1 -3.623 -1.876 2.398 0.00 0.00 +0.308 C ATOM 27 O LIG 1 -3.825 -2.878 3.063 0.00 0.00 -0.251 OA ATOM 28 C LIG 1 -4.424 -0.609 2.458 0.00 0.00 +0.124 C ATOM 29 C LIG 1 -3.992 0.084 1.185 0.00 0.00 +0.057 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.576 -0.065 -2.310 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -2.654 -0.970 -1.499 0.00 0.00 +0.023 C ENDBRANCH 23 31 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 1.519 -3.640 0.770 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 0.453 -4.596 1.259 0.00 0.00 +0.306 C ATOM 34 O LIG 1 0.253 -5.713 0.806 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.225 -4.165 2.333 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.944 -4.824 2.450 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8