REMARK Name = BDB004473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.196 1.428 -0.562 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.985 1.456 -0.677 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.033 0.741 0.038 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.328 1.251 -0.215 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -0.086 2.239 -1.342 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.963 2.994 -2.106 0.00 0.00 +0.050 A ATOM 7 CL LIG 1 -2.668 2.926 -1.900 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -0.445 3.845 -3.094 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.939 3.937 -3.319 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.821 3.173 -2.560 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.279 2.339 -1.598 0.00 0.00 +0.046 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -0.951 1.967 1.000 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.203 2.902 1.749 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.761 3.568 2.845 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.081 3.323 3.205 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.768 4.141 4.553 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.849 2.423 2.475 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.289 1.757 1.379 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 3 19 ATOM 19 C LIG 1 1.413 0.067 1.272 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 2.228 -1.206 1.112 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.736 -1.815 2.274 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.481 -2.996 2.202 0.00 0.00 +0.033 A ATOM 23 C LIG 1 3.722 -3.582 0.955 0.00 0.00 +0.126 A ATOM 24 C LIG 1 3.222 -2.996 -0.212 0.00 0.00 +0.033 A ATOM 25 C LIG 1 2.478 -1.815 -0.128 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 4.501 -4.823 0.871 0.00 0.00 +0.056 N ATOM 27 O LIG 1 4.956 -5.291 1.926 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 4.652 -5.337 -0.247 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 29 ATOM 29 O LIG 1 -1.133 0.243 -0.830 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.263 -1.007 -0.172 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -2.313 -1.821 -0.900 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -1.913 -2.466 -2.213 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -2.118 -3.324 -0.997 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -3.720 -1.297 -0.771 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.145 -1.432 0.579 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -4.200 -2.386 0.757 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9