REMARK Name = BDB017913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.071 -0.354 -1.809 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.182 0.721 -1.988 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.865 0.562 -1.581 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.234 1.528 -1.647 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.334 0.940 -1.053 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.088 -0.463 -0.705 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.133 2.636 -2.136 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.379 -0.607 -1.009 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.232 -1.672 -0.837 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.802 -2.809 -0.279 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.566 -1.551 -1.227 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.897 -1.437 -1.587 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.163 -1.168 -2.945 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.877 -2.076 -3.734 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.324 -3.273 -3.183 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.196 -4.391 -4.156 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.060 -3.573 -1.851 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.349 -2.665 -1.061 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.552 -0.269 -2.191 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.928 0.859 -3.160 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.490 -0.998 1.841 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.559 -0.452 0.884 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.984 0.739 1.124 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.216 0.937 0.051 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.274 -0.133 -0.879 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.168 -1.013 -0.293 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.907 -1.492 -2.852 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.249 -1.635 -3.553 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.476 -0.657 0.652 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.594 -0.180 1.661 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -1.258 -0.383 3.000 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -0.444 -0.741 4.215 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -1.346 -1.767 3.585 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -2.401 0.451 3.248 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -2.125 1.339 3.536 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.652 1.562 -0.975 0.00 0.00 +0.148 C BRANCH 36 37 ATOM 37 C LIG 1 -2.899 2.346 0.302 0.00 0.00 -0.005 A ATOM 38 C LIG 1 -4.074 2.252 1.083 0.00 0.00 +0.094 A ATOM 39 C LIG 1 -4.242 3.049 2.231 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -3.250 3.946 2.612 0.00 0.00 +0.043 A ATOM 41 CL LIG 1 -3.450 4.898 4.029 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -2.098 4.076 1.851 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.933 3.294 0.705 0.00 0.00 +0.008 A BRANCH 38 44 ATOM 44 S LIG 1 -5.460 1.210 0.639 0.00 0.00 -0.006 S ATOM 45 O LIG 1 -5.591 1.251 -0.805 0.00 0.00 -0.170 OA ATOM 46 O LIG 1 -6.585 1.602 1.470 0.00 0.00 -0.170 OA ATOM 47 C LIG 1 -4.979 -0.420 1.139 0.00 0.00 +0.200 C ENDBRANCH 38 44 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11