REMARK Name = BDB033184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.802 1.783 1.635 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.680 2.034 2.496 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.846 1.069 1.624 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.110 -0.042 2.382 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.376 0.296 2.470 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.001 0.301 1.135 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.131 0.864 0.087 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.063 1.813 0.629 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.207 0.612 1.056 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.562 2.414 0.062 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.532 2.771 0.932 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.222 4.067 1.156 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.940 4.992 0.504 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.949 4.757 -0.343 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.254 3.457 -0.526 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.902 1.093 -0.094 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.585 0.178 -1.534 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.295 0.688 -1.347 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.389 0.696 -2.413 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.794 0.229 -3.665 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.093 -0.248 -3.841 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.472 -0.688 -5.047 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.999 -0.275 -2.789 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.783 -0.941 0.318 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.558 0.215 -0.436 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -8.133 1.286 -0.260 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.999 -2.189 0.181 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.893 -2.266 1.236 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.871 -3.444 0.205 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -10.168 -0.955 1.004 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.718 -0.810 1.441 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.323 0.950 1.195 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.287 0.568 0.044 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.474 1.365 0.217 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.607 0.835 -0.464 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.070 -0.483 0.185 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.883 -1.264 0.765 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.599 -0.941 0.009 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.765 -1.300 -0.837 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.164 -1.746 -1.533 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.979 -2.362 -0.349 0.00 0.00 +0.060 S ATOM 42 O LIG 1 8.956 -2.521 1.085 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 8.810 -3.509 -1.219 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 10.460 -1.527 -0.857 0.00 0.00 +0.123 A ATOM 45 C LIG 1 11.074 -0.530 -0.097 0.00 0.00 +0.067 A ATOM 46 CL LIG 1 10.476 0.084 1.399 0.00 0.00 -0.082 Cl ATOM 47 C LIG 1 12.265 0.052 -0.560 0.00 0.00 +0.022 A ATOM 48 C LIG 1 12.845 -0.358 -1.762 0.00 0.00 +0.002 A ATOM 49 C LIG 1 12.239 -1.359 -2.514 0.00 0.00 +0.002 A ATOM 50 C LIG 1 11.055 -1.944 -2.063 0.00 0.00 +0.030 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11