REMARK Name = BDB063463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.578 0.763 -0.033 0.00 0.00 -0.021 C ATOM 2 C LIG 1 1.353 0.361 1.278 0.00 0.00 +0.026 C ATOM 3 C LIG 1 2.196 -0.909 1.137 0.00 0.00 +0.107 C ATOM 4 N LIG 1 3.183 -0.736 0.078 0.00 0.00 -0.310 N ATOM 5 C LIG 1 2.811 0.063 -1.090 0.00 0.00 +0.107 C ATOM 6 C LIG 1 1.291 0.088 -1.242 0.00 0.00 +0.026 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.393 -1.369 0.069 0.00 0.00 +0.162 A ATOM 8 S LIG 1 4.875 -2.544 1.248 0.00 0.00 -0.052 S ATOM 9 C LIG 1 6.390 -2.748 0.469 0.00 0.00 +0.042 A ATOM 10 C LIG 1 6.436 -1.912 -0.643 0.00 0.00 +0.080 A ATOM 11 C LIG 1 7.596 -1.910 -1.445 0.00 0.00 +0.030 A ATOM 12 C LIG 1 8.673 -2.740 -1.112 0.00 0.00 +0.022 A ATOM 13 C LIG 1 8.598 -3.564 0.005 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 9.933 -4.580 0.399 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 7.462 -3.588 0.817 0.00 0.00 +0.037 A ATOM 16 N LIG 1 5.306 -1.149 -0.854 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 C LIG 1 0.605 2.352 -0.121 0.00 0.00 -0.008 C ATOM 18 C LIG 1 0.320 2.951 -1.507 0.00 0.00 +0.008 C BRANCH 17 20 ATOM 19 C LIG 1 0.021 4.488 1.197 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -0.289 3.014 0.958 0.00 0.00 +0.000 C ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 -0.859 0.155 0.093 0.00 0.00 +0.048 C BRANCH 21 22 ATOM 22 C LIG 1 -1.824 0.373 -1.073 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 -2.920 -0.545 -0.979 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.052 -0.168 -0.315 0.00 0.00 +0.122 A ATOM 25 C LIG 1 -5.125 -1.057 -0.456 0.00 0.00 +0.050 A ATOM 26 C LIG 1 -6.357 -0.820 0.173 0.00 0.00 -0.032 A ATOM 27 C LIG 1 -6.504 0.336 0.949 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -5.434 1.218 1.095 0.00 0.00 +0.045 A ATOM 29 CL LIG 1 -5.621 2.628 2.065 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -4.210 0.971 0.471 0.00 0.00 +0.065 A BRANCH 26 31 ATOM 31 C LIG 1 -7.507 -1.780 -0.004 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 -8.503 -1.371 -1.071 0.00 0.00 +0.309 C ATOM 33 O LIG 1 -8.486 -0.330 -1.709 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -9.474 -2.301 -1.253 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -9.388 -3.091 -0.686 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10