REMARK Name = BDB000047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.346 -1.072 -2.009 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.072 -0.610 -1.656 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.191 -0.039 -2.616 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.594 0.046 -3.954 0.00 0.00 +0.076 A ATOM 5 N LIG 1 -0.185 0.546 -4.916 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -1.399 0.967 -4.546 0.00 0.00 +0.223 A ATOM 7 N LIG 1 -1.896 0.948 -3.307 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.859 -0.409 -4.295 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.100 0.457 -2.341 0.00 0.00 +0.134 A ATOM 10 C LIG 1 2.731 -0.957 -3.346 0.00 0.00 +0.013 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.209 -2.351 -0.318 0.00 0.00 +0.119 A ATOM 12 O LIG 1 4.542 -1.805 -1.376 0.00 0.00 -0.458 OA ATOM 13 C LIG 1 3.234 -1.658 -1.009 0.00 0.00 +0.135 A ATOM 14 C LIG 1 3.069 -2.115 0.284 0.00 0.00 +0.050 A ATOM 15 C LIG 1 4.337 -2.564 0.727 0.00 0.00 +0.046 A BRANCH 11 16 ATOM 16 C LIG 1 6.668 -2.579 -0.499 0.00 0.00 +0.156 C BRANCH 16 17 ATOM 17 N LIG 1 7.395 -1.341 -0.817 0.00 0.00 -0.308 NA ATOM 18 H LIG 1 6.869 -0.873 -1.560 0.00 0.00 +0.122 HD BRANCH 17 19 ATOM 19 C LIG 1 7.508 -0.450 0.344 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 8.264 0.812 -0.043 0.00 0.00 +0.180 C BRANCH 20 22 ATOM 21 C LIG 1 9.843 1.030 2.269 0.00 0.00 +0.194 C ATOM 22 S LIG 1 8.564 1.869 1.363 0.00 0.00 -0.033 S ATOM 23 O LIG 1 7.372 1.890 2.191 0.00 0.00 -0.175 OA ATOM 24 O LIG 1 9.135 3.106 0.865 0.00 0.00 -0.175 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 13 BRANCH 9 25 ATOM 25 N LIG 1 -1.560 0.460 -0.994 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -0.886 0.968 -0.430 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.880 0.657 -0.525 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -4.009 0.273 -1.261 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -5.295 0.422 -0.735 0.00 0.00 +0.084 A ATOM 30 CL LIG 1 -6.647 -0.030 -1.709 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -5.465 0.919 0.559 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -4.354 1.295 1.312 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -3.071 1.145 0.779 0.00 0.00 +0.027 A BRANCH 31 34 ATOM 34 O LIG 1 -6.709 1.110 1.100 0.00 0.00 -0.486 OA BRANCH 34 35 ATOM 35 C LIG 1 -7.121 -0.054 1.828 0.00 0.00 +0.264 C BRANCH 35 36 ATOM 36 C LIG 1 -8.538 0.156 2.301 0.00 0.00 -0.008 A ATOM 37 C LIG 1 -9.571 0.344 1.372 0.00 0.00 +0.045 A ATOM 38 C LIG 1 -10.878 0.527 1.811 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -11.857 0.705 0.915 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -11.185 0.525 3.167 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -10.167 0.340 4.100 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -8.850 0.155 3.670 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 27 ENDBRANCH 9 25 TORSDOF 11