REMARK Name = BDB034943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.389 0.189 0.009 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -0.820 -1.048 0.321 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.566 -1.214 0.288 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.389 -0.124 -0.009 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.820 1.113 -0.321 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.566 1.278 -0.288 0.00 0.00 +0.026 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.813 0.316 0.144 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 -3.619 0.969 -1.212 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -3.149 0.307 -2.411 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.581 2.414 -1.099 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.299 0.448 -0.959 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -6.269 1.375 -0.564 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -7.589 0.956 -0.342 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -7.930 -0.405 -0.535 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -9.251 -0.819 -0.307 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -10.224 0.093 0.105 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -9.889 1.431 0.293 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.942 -1.313 -0.951 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -8.580 1.861 0.070 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -5.631 -0.890 -1.168 0.00 0.00 +0.029 A ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 21 ATOM 21 C LIG 1 -3.264 0.815 1.475 0.00 0.00 +0.251 C BRANCH 21 23 ATOM 22 O LIG 1 -4.376 -1.329 1.901 0.00 0.00 -0.249 OA ATOM 23 C LIG 1 -4.296 -0.121 2.063 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 O LIG 1 -5.179 0.516 2.860 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 -5.801 -0.190 3.140 0.00 0.00 +0.295 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 7 21 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 N LIG 1 2.813 -0.252 -0.144 0.00 0.00 -0.192 N BRANCH 26 27 ATOM 27 S LIG 1 3.619 -0.905 1.212 0.00 0.00 +0.075 S ATOM 28 O LIG 1 3.581 -2.350 1.099 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 3.149 -0.243 2.411 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 5.299 -0.384 0.959 0.00 0.00 +0.109 A ATOM 31 C LIG 1 6.269 -1.311 0.565 0.00 0.00 +0.037 A ATOM 32 C LIG 1 7.589 -0.892 0.342 0.00 0.00 -0.016 A ATOM 33 C LIG 1 7.930 0.469 0.535 0.00 0.00 -0.018 A ATOM 34 C LIG 1 9.251 0.884 0.306 0.00 0.00 +0.008 A ATOM 35 C LIG 1 10.224 -0.029 -0.105 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.889 -1.367 -0.293 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.942 1.378 0.951 0.00 0.00 +0.010 A ATOM 38 C LIG 1 8.580 -1.796 -0.070 0.00 0.00 +0.008 A ATOM 39 C LIG 1 5.631 0.955 1.168 0.00 0.00 +0.029 A ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 C LIG 1 3.264 -0.751 -1.475 0.00 0.00 +0.251 C BRANCH 40 41 ATOM 41 C LIG 1 4.296 0.185 -2.063 0.00 0.00 +0.324 C ATOM 42 O LIG 1 4.376 1.393 -1.901 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 5.179 -0.452 -2.860 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 5.801 0.255 -3.141 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 26 40 ENDBRANCH 4 26 TORSDOF 12