REMARK Name = BDB063459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 1.528 0.650 0.00 0.00 -0.023 C ATOM 2 C LIG 1 0.717 0.018 0.680 0.00 0.00 +0.026 C ATOM 3 C LIG 1 2.224 -0.245 0.722 0.00 0.00 +0.107 C ATOM 4 N LIG 1 2.859 0.343 -0.455 0.00 0.00 -0.310 N ATOM 5 C LIG 1 2.395 1.645 -0.920 0.00 0.00 +0.107 C ATOM 6 C LIG 1 1.581 2.357 0.164 0.00 0.00 +0.026 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.949 -0.281 -0.994 0.00 0.00 +0.162 A ATOM 8 S LIG 1 4.709 0.225 -2.468 0.00 0.00 -0.052 S ATOM 9 C LIG 1 5.854 -1.046 -2.348 0.00 0.00 +0.042 A ATOM 10 C LIG 1 5.586 -1.782 -1.197 0.00 0.00 +0.080 A ATOM 11 C LIG 1 6.405 -2.888 -0.890 0.00 0.00 +0.030 A ATOM 12 C LIG 1 7.465 -3.224 -1.739 0.00 0.00 +0.022 A ATOM 13 C LIG 1 7.710 -2.471 -2.882 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 9.020 -2.900 -3.915 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 6.914 -1.371 -3.212 0.00 0.00 +0.037 A ATOM 16 N LIG 1 4.511 -1.341 -0.452 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 C LIG 1 -0.109 2.034 2.052 0.00 0.00 +0.007 C BRANCH 17 19 ATOM 18 C LIG 1 0.287 2.377 4.519 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.875 1.850 3.216 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 20 ATOM 20 C LIG 1 -0.805 1.762 -0.373 0.00 0.00 +0.048 C BRANCH 20 21 ATOM 21 C LIG 1 -2.125 1.040 -0.083 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 -2.991 1.265 -1.209 0.00 0.00 -0.490 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.250 0.793 -0.940 0.00 0.00 +0.139 A ATOM 24 C LIG 1 -5.265 1.652 -0.514 0.00 0.00 +0.083 A ATOM 25 CL LIG 1 -4.980 3.336 -0.271 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 -6.540 1.143 -0.266 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -6.803 -0.217 -0.458 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.796 -1.079 -0.916 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -4.516 -0.561 -1.159 0.00 0.00 +0.051 A BRANCH 28 30 ATOM 30 C LIG 1 -6.073 -2.550 -1.118 0.00 0.00 +0.155 C BRANCH 30 31 ATOM 31 C LIG 1 -5.678 -3.421 0.059 0.00 0.00 +0.309 C ATOM 32 O LIG 1 -5.176 -3.034 1.103 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.940 -4.734 -0.162 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -6.335 -4.926 -1.034 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10