REMARK Name = BDB020777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.541 -1.902 -0.705 0.00 0.00 -0.022 A ATOM 2 C LIG 1 -2.330 -2.059 -1.397 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.248 -1.295 -1.000 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.108 -1.263 -1.560 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.829 -0.335 -0.833 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.036 0.283 0.225 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.478 -1.934 -2.504 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.312 -0.379 0.046 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.498 -0.203 0.740 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -3.609 -0.967 0.356 0.00 0.00 +0.008 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.608 -0.010 1.624 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.902 1.028 2.529 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.431 0.756 3.795 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.670 -0.560 4.178 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.333 -0.892 5.729 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.378 -1.608 3.311 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.848 -1.335 2.047 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.647 -3.997 -1.354 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -4.737 -2.680 -1.098 0.00 0.00 -0.050 C ATOM 20 C LIG 1 -6.049 -1.951 -1.190 0.00 0.00 +0.044 C ENDBRANCH 1 19 BRANCH 6 21 ATOM 21 O LIG 1 -0.004 1.697 0.020 0.00 0.00 -0.347 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.643 2.168 -1.167 0.00 0.00 +0.172 C BRANCH 22 23 ATOM 23 C LIG 1 -0.427 3.664 -1.330 0.00 0.00 +0.017 C ATOM 24 C LIG 1 0.818 4.315 -0.750 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -0.519 4.555 -0.104 0.00 0.00 +0.012 C BRANCH 23 26 ATOM 26 C LIG 1 -0.956 4.207 -2.635 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 O LIG 1 -2.365 4.037 -2.668 0.00 0.00 -0.394 OA ATOM 28 H LIG 1 -2.679 4.458 -3.486 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 BRANCH 5 29 ATOM 29 C LIG 1 2.195 0.045 -1.139 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 3.222 -0.735 -0.356 0.00 0.00 -0.030 A ATOM 31 C LIG 1 3.968 -0.116 0.658 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.896 -0.848 1.404 0.00 0.00 +0.019 A ATOM 33 C LIG 1 5.096 -2.205 1.139 0.00 0.00 +0.052 A ATOM 34 C LIG 1 4.365 -2.828 0.123 0.00 0.00 +0.019 A ATOM 35 C LIG 1 3.435 -2.096 -0.620 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 6.045 -2.957 1.906 0.00 0.00 +0.099 C ATOM 37 N LIG 1 6.815 -3.566 2.526 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 10