REMARK Name = BDB039024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.679 -2.990 0.643 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.159 -1.782 0.213 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.711 -1.698 0.058 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.178 -0.302 -0.139 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.035 0.818 -0.236 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.512 2.108 -0.401 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.135 2.331 -0.503 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.294 1.213 -0.427 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.082 1.052 -0.488 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.351 -0.298 -0.338 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.769 -0.981 -0.202 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.526 0.630 -0.101 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.791 -0.072 -0.248 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.955 -0.783 -0.488 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.997 -3.929 1.038 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.705 -0.949 -0.327 0.00 0.00 +0.058 C ATOM 17 C LIG 1 -1.923 -1.766 -1.614 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -2.739 -3.034 -1.373 0.00 0.00 +0.111 C ATOM 19 N LIG 1 -3.810 -2.733 -0.393 0.00 0.00 -0.167 NA ATOM 20 C LIG 1 -3.266 -2.454 0.970 0.00 0.00 +0.111 C ATOM 21 C LIG 1 -1.868 -1.837 0.912 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 -5.102 -3.811 -0.439 0.00 0.00 +0.095 S ATOM 23 O LIG 1 -5.644 -3.837 -1.773 0.00 0.00 -0.141 OA ATOM 24 O LIG 1 -4.777 -5.007 0.293 0.00 0.00 -0.141 OA BRANCH 22 25 ATOM 25 N LIG 1 -6.197 -2.940 0.469 0.00 0.00 -0.193 NA ATOM 26 H LIG 1 -6.945 -3.568 0.764 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -6.566 -2.192 -0.117 0.00 0.00 +0.145 HD ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 29 ATOM 28 C LIG 1 7.611 -4.257 1.025 0.00 0.00 +0.282 C ATOM 29 O LIG 1 7.039 -3.027 0.582 0.00 0.00 -0.454 OA ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -1.026 2.161 -0.657 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -1.893 2.016 -1.913 0.00 0.00 +0.031 C BRANCH 30 32 ATOM 32 C LIG 1 -1.821 2.429 0.636 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 -2.510 3.773 0.643 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -3.873 3.878 0.336 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.501 5.124 0.326 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.773 6.276 0.623 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.418 6.182 0.930 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.787 4.937 0.941 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 7