REMARK Name = BDB009556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.210 -0.963 0.811 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.796 0.094 0.552 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.245 -0.431 0.797 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.511 -1.824 0.197 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.294 -2.514 -0.411 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.017 -2.263 0.365 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.814 -3.165 0.471 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.576 1.375 1.365 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.621 1.372 2.771 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.431 2.552 3.492 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.193 3.746 2.816 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.041 5.200 3.706 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.141 3.770 1.425 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.332 2.590 0.702 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.332 0.554 0.374 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.236 1.043 1.332 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.228 1.955 0.969 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.323 2.544 2.159 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.339 2.391 -0.348 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.451 1.912 -1.309 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.454 1.000 -0.951 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.617 -0.591 1.150 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 3.354 -0.660 3.034 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.045 -1.220 2.494 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.604 -0.914 -0.002 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.630 0.079 -0.047 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 4.736 -0.265 -0.888 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 4.382 -0.474 -2.365 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 O LIG 1 3.815 0.721 -2.907 0.00 0.00 -0.381 OA ATOM 30 C LIG 1 3.481 0.568 -4.280 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -1.058 -2.159 -1.887 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -1.848 -3.048 -2.808 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -2.800 -3.751 -2.522 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.414 -2.964 -4.081 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -2.002 -3.574 -4.575 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12