REMARK Name = BDB031933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.452 -0.834 -2.297 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.809 -2.013 -1.872 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.478 -1.935 -1.447 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.748 -0.753 -1.436 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.547 -1.115 -0.943 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.595 -2.417 -0.648 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.378 0.425 -1.877 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.614 -2.884 -0.979 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.791 -3.873 -0.853 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.714 0.362 -2.304 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.148 1.509 1.375 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.063 0.549 0.356 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.828 0.701 -0.791 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.989 -0.114 -2.044 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.886 -0.852 -2.775 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.034 0.638 -2.837 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.378 1.757 -2.099 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.066 2.424 -2.412 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.474 0.302 -3.924 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.954 -1.615 -2.016 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.682 1.809 -0.890 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.793 2.772 0.090 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.008 2.615 1.237 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.385 2.186 3.527 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.344 1.255 2.454 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.529 -0.196 -0.795 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.351 0.758 -1.081 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.919 -0.368 -0.586 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.681 0.792 -0.307 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -5.045 0.660 -0.051 0.00 0.00 +0.079 A ATOM 31 C LIG 1 -5.607 -0.613 -0.073 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -4.813 -1.700 -0.368 0.00 0.00 +0.141 A ATOM 33 N LIG 1 -3.489 -1.596 -0.615 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -7.314 -0.872 0.243 0.00 0.00 +0.062 S ATOM 35 O LIG 1 -7.932 0.419 0.466 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -7.818 -1.785 -0.759 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.272 -1.682 1.736 0.00 0.00 -0.176 NA ATOM 38 C LIG 1 -8.512 -2.197 2.401 0.00 0.00 +0.111 C ATOM 39 C LIG 1 -8.336 -1.173 3.533 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -6.893 -1.029 3.030 0.00 0.00 +0.111 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -2.995 1.985 -0.330 0.00 0.00 -0.492 OA ATOM 42 C LIG 1 -3.728 3.160 -0.002 0.00 0.00 +0.277 C ENDBRANCH 29 41 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7