REMARK Name = BDB019951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 0.901 0.678 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.285 2.112 1.111 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.499 2.582 0.587 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.160 1.804 -0.378 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.622 0.588 -0.824 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.406 0.142 -0.283 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.072 3.849 1.056 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.048 5.040 0.307 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.607 6.204 0.771 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.179 6.195 1.993 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.237 5.077 2.799 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.678 3.896 2.323 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.394 5.073 -1.071 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.073 4.330 -1.996 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.115 4.595 -1.077 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.309 6.325 -1.613 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.301 -0.456 0.573 0.00 0.00 -0.305 N ATOM 18 H LIG 1 2.038 -0.682 -0.376 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.554 0.453 1.290 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.908 0.908 2.372 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 3.390 -1.957 2.202 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.576 -0.953 1.061 0.00 0.00 +0.100 C BRANCH 22 23 ATOM 23 C LIG 1 4.367 -1.551 -0.092 0.00 0.00 -0.026 A ATOM 24 C LIG 1 3.940 -2.723 -0.745 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.676 -3.250 -1.809 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 4.130 -4.688 -2.583 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 5.836 -2.609 -2.234 0.00 0.00 +0.142 A ATOM 28 F LIG 1 6.556 -3.099 -3.254 0.00 0.00 -0.204 F ATOM 29 C LIG 1 6.269 -1.445 -1.608 0.00 0.00 +0.040 A ATOM 30 C LIG 1 5.537 -0.916 -0.543 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 5 31 ATOM 31 C LIG 1 -2.340 -0.246 -1.865 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -2.899 -1.446 -1.281 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -2.263 -2.689 -1.303 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -1.117 -2.960 -1.819 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -0.925 -3.954 -1.688 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -3.149 -3.540 -0.632 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -2.896 -4.926 -0.329 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -4.250 -2.813 -0.196 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -4.101 -1.542 -0.594 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7