REMARK Name = BDB009604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.161 0.236 0.045 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.804 -0.268 1.034 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.259 0.168 0.687 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.371 1.690 0.488 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.049 2.444 0.183 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.500 3.034 1.502 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.049 1.548 -0.421 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.872 2.012 -1.210 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.734 -1.765 1.349 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.673 -2.183 2.690 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.626 -3.542 3.015 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.642 -4.498 2.004 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.587 -6.169 2.405 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.702 -4.108 0.670 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.748 -2.750 0.345 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.916 -0.566 -0.486 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.513 -0.378 -1.819 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.137 -1.079 -2.854 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.616 -0.843 -4.477 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.171 -1.970 -2.585 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.586 -2.164 -1.270 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.965 -1.467 -0.230 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.508 -0.398 -0.085 0.00 0.00 +0.185 C BRANCH 23 24 ATOM 24 C LIG 1 2.517 0.380 0.788 0.00 0.00 +0.328 C ATOM 25 O LIG 1 2.216 0.944 1.837 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 3.785 0.290 0.304 0.00 0.00 -0.464 OA BRANCH 26 28 ATOM 27 C LIG 1 6.108 0.837 0.385 0.00 0.00 +0.048 C ATOM 28 C LIG 1 4.766 0.994 1.074 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 1.913 -0.596 -1.560 0.00 0.00 +0.030 C ATOM 30 C LIG 1 2.744 -1.857 -1.773 0.00 0.00 +0.006 C ENDBRANCH 23 29 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 -1.403 3.588 -0.811 0.00 0.00 +0.136 C BRANCH 31 32 ATOM 32 C LIG 1 -0.296 4.489 -1.303 0.00 0.00 +0.306 C ATOM 33 O LIG 1 -0.074 4.766 -2.471 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 0.393 5.097 -0.324 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 1.064 5.619 -0.814 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10