REMARK Name = BDB009720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.525 -1.367 -0.300 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.554 -0.305 -0.227 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.576 0.311 1.206 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.458 -0.746 2.323 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.502 -2.220 1.875 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.933 -2.713 1.582 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.644 -2.434 0.615 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.143 -3.538 0.394 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.586 0.755 -1.329 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.475 0.597 -2.413 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.590 1.574 -3.407 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.830 2.737 -3.322 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.968 3.945 -4.541 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.958 2.927 -2.252 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.835 1.940 -1.265 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.760 1.240 1.479 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.089 0.832 1.280 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.144 1.712 1.537 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.768 1.195 1.275 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.896 3.001 2.002 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.582 3.415 2.217 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.522 2.540 1.961 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.330 -1.651 -1.487 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.323 -3.077 -3.623 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -0.502 -2.235 -2.654 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.330 -0.555 -1.956 0.00 0.00 +0.133 C BRANCH 26 27 ATOM 27 N LIG 1 2.148 0.118 -0.895 0.00 0.00 -0.165 NA ATOM 28 S LIG 1 2.755 -0.845 0.386 0.00 0.00 +0.062 S ATOM 29 O LIG 1 1.800 -0.863 1.470 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 3.379 -2.021 -0.172 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 4.029 0.272 0.808 0.00 0.00 +0.110 A ATOM 32 C LIG 1 4.196 1.241 -0.181 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.172 2.215 0.003 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.934 2.204 1.180 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.726 1.225 2.166 0.00 0.00 +0.002 A ATOM 36 C LIG 1 4.757 0.241 1.987 0.00 0.00 +0.029 A ATOM 37 C LIG 1 3.252 1.066 -1.366 0.00 0.00 +0.064 C ATOM 38 C LIG 1 4.056 0.502 -2.550 0.00 0.00 +0.034 C ATOM 39 C LIG 1 2.623 2.410 -1.749 0.00 0.00 +0.034 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -0.873 -3.112 2.988 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -1.503 -2.992 4.351 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -2.630 -2.609 4.622 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -0.672 -3.411 5.330 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.194 -3.300 6.149 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 9