REMARK Name = BDB023891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.929 5.787 0.381 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.063 4.793 -0.206 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.160 5.127 -0.506 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.598 3.842 -1.040 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.671 2.969 -1.585 0.00 0.00 -0.281 N ATOM 6 C LIG 1 -1.409 2.611 -0.903 0.00 0.00 +0.148 C ATOM 7 C LIG 1 -1.518 1.199 -0.427 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -0.724 0.453 0.477 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -1.173 -0.807 0.586 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -2.260 -0.860 -0.211 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -2.483 0.313 -0.864 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -3.562 0.648 -1.836 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -3.175 1.967 -2.544 0.00 0.00 +0.116 C ATOM 14 O LIG 1 -4.799 3.789 -1.291 0.00 0.00 -0.253 OA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 0.444 0.906 1.222 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.754 0.462 0.897 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.848 0.963 1.633 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.148 0.543 1.311 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.345 -0.356 0.268 0.00 0.00 +0.080 A ATOM 20 N LIG 1 3.317 -0.849 -0.456 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.623 1.876 2.677 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.333 2.298 2.995 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.065 -0.448 -0.123 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.247 1.818 2.270 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.684 -0.811 -0.122 0.00 0.00 +0.057 A ATOM 26 S LIG 1 5.917 -2.239 -1.059 0.00 0.00 -0.071 S ATOM 27 C LIG 1 7.615 -2.002 -1.013 0.00 0.00 +0.076 A ATOM 28 C LIG 1 8.518 -2.970 -1.693 0.00 0.00 +0.073 C ATOM 29 N LIG 1 8.023 -0.941 -0.353 0.00 0.00 -0.252 NA ATOM 30 C LIG 1 6.927 -0.266 0.149 0.00 0.00 +0.128 A ENDBRANCH 19 25 ENDBRANCH 8 15 BRANCH 10 31 ATOM 31 C LIG 1 -3.038 -2.095 -0.291 0.00 0.00 +0.109 C ATOM 32 C LIG 1 -2.327 -3.121 -1.190 0.00 0.00 +0.039 C ATOM 33 C LIG 1 -2.939 -4.501 -1.043 0.00 0.00 +0.092 C ATOM 34 S LIG 1 -2.626 -5.258 0.582 0.00 0.00 -0.043 S ATOM 35 O LIG 1 -1.146 -5.999 0.517 0.00 0.00 -0.162 OA ATOM 36 C LIG 1 -2.430 -3.729 1.556 0.00 0.00 +0.092 C ATOM 37 C LIG 1 -3.400 -2.651 1.102 0.00 0.00 +0.039 C ENDBRANCH 10 31 TORSDOF 3