REMARK Name = BDB033374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.749 -1.297 -0.622 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -2.709 -1.662 0.321 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -3.447 -2.792 0.028 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -3.336 -3.495 -1.113 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.437 -3.019 -1.983 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.625 -1.970 -1.788 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 3.991 -1.050 0.181 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 3.404 0.211 0.659 0.00 0.00 +0.085 C ATOM 9 C LIG 1 2.343 0.801 -0.274 0.00 0.00 +0.025 C ATOM 10 C LIG 1 1.245 -0.236 -0.522 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.215 -0.381 0.617 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -0.845 -0.232 -0.356 0.00 0.00 -0.311 N ATOM 13 C LIG 1 0.061 0.299 -1.348 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.841 -1.551 -1.039 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.930 -2.040 -0.079 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.880 -0.891 -0.991 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 8.264 1.543 0.212 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.809 2.029 0.164 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.007 1.277 -0.758 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 6.218 -0.143 -0.750 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.980 -0.644 0.477 0.00 0.00 +0.034 C ATOM 22 C LIG 1 8.334 0.058 0.595 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.883 1.709 -1.133 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.261 1.446 -1.905 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.616 3.181 -1.492 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.361 3.399 -2.899 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.230 4.153 -0.494 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.738 2.383 0.093 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.353 2.796 -1.312 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -2.949 -1.052 1.525 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.179 0.307 1.524 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.131 0.968 0.733 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.274 2.359 0.807 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -3.506 3.071 1.717 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -3.654 4.399 1.809 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.602 2.426 2.554 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -2.444 1.042 2.464 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.029 0.262 -0.196 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.110 -0.504 0.307 0.00 0.00 -0.289 N ATOM 40 O LIG 1 -4.783 0.401 -1.391 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.890 -1.193 -0.741 0.00 0.00 +0.108 C ATOM 42 C LIG 1 -7.906 -2.330 -0.511 0.00 0.00 +0.139 C ATOM 43 O LIG 1 -8.328 -2.512 -1.904 0.00 0.00 -0.371 OA ATOM 44 C LIG 1 -8.849 -1.172 -2.103 0.00 0.00 +0.121 C ATOM 45 C LIG 1 -9.919 -1.127 -1.022 0.00 0.00 +0.034 C ATOM 46 C LIG 1 -9.275 -1.972 0.074 0.00 0.00 +0.036 C ATOM 47 C LIG 1 -7.670 -0.280 -1.703 0.00 0.00 +0.056 C ENDBRANCH 39 41 BRANCH 39 48 ATOM 48 C LIG 1 -6.548 -0.383 1.715 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -7.674 0.636 1.887 0.00 0.00 +0.028 C ATOM 50 C LIG 1 -6.765 -1.712 2.435 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11