REMARK Name = BDB033371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.230 -2.977 0.807 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.055 -2.687 1.496 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.201 -3.669 1.855 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.514 -4.920 1.478 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -2.594 -5.292 0.780 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.437 -4.295 0.452 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.763 -1.361 1.894 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.825 -0.209 1.039 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.379 0.137 1.451 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.175 1.554 2.005 0.00 0.00 +0.025 C ATOM 11 C LIG 1 0.445 2.439 0.926 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.781 1.974 0.507 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.961 0.524 0.654 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.657 -0.230 0.375 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.562 -0.930 2.550 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 2.846 2.779 1.139 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.293 2.559 0.623 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.044 3.750 0.912 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.322 3.747 0.270 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.170 2.525 0.666 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.434 1.649 1.680 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.997 1.349 1.258 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.507 1.686 -0.513 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 6.731 1.464 -1.139 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 8.862 2.146 -1.422 0.00 0.00 +0.033 S ATOM 26 O LIG 1 8.887 1.262 -2.569 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.803 3.583 -1.572 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.323 1.803 -0.386 0.00 0.00 +0.148 C ATOM 29 C LIG 1 10.520 0.346 -0.056 0.00 0.00 +0.029 C ATOM 30 C LIG 1 11.424 1.020 -1.057 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.126 -1.998 0.463 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -6.517 -2.106 0.366 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.337 -2.050 1.120 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -5.410 -1.982 2.516 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -6.657 -2.016 3.147 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -7.819 -2.111 2.383 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -9.007 -2.150 2.999 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -7.764 -2.160 0.996 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.077 -1.080 -1.840 0.00 0.00 -0.287 N ATOM 40 C LIG 1 -6.463 -2.205 -1.100 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -6.758 -3.298 -1.572 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -5.900 0.287 -1.217 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -4.530 0.953 -1.423 0.00 0.00 +0.184 C ATOM 44 O LIG 1 -5.103 1.964 -2.286 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -6.444 1.502 -1.989 0.00 0.00 +0.184 C ENDBRANCH 39 42 BRANCH 39 47 ATOM 46 C LIG 1 -7.101 -1.607 -4.069 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -5.832 -1.236 -3.297 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -4.691 -2.217 -3.587 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11