REMARK Name = BDB012138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.334 -0.297 -1.021 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.038 -0.622 -0.639 0.00 0.00 -0.010 A ATOM 3 C LIG 1 0.660 -1.892 -1.032 0.00 0.00 +0.047 C ATOM 4 C LIG 1 0.590 0.438 0.138 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.233 1.552 0.248 0.00 0.00 +0.007 A ATOM 6 S LIG 1 -1.719 1.305 -0.557 0.00 0.00 -0.077 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.049 2.871 0.953 0.00 0.00 +0.029 C ATOM 8 C LIG 1 0.176 4.048 -0.030 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.033 4.975 0.033 0.00 0.00 +0.109 C ATOM 10 N LIG 1 -1.181 5.550 1.400 0.00 0.00 -0.181 NA ATOM 11 C LIG 1 -0.852 4.619 2.516 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -0.952 3.163 2.083 0.00 0.00 +0.026 C BRANCH 10 13 ATOM 13 S LIG 1 -2.576 6.509 1.595 0.00 0.00 +0.029 S ATOM 14 O LIG 1 -3.634 5.658 2.096 0.00 0.00 -0.158 OA ATOM 15 O LIG 1 -2.752 7.296 0.393 0.00 0.00 -0.158 OA ATOM 16 C LIG 1 -2.065 7.619 2.892 0.00 0.00 +0.215 C ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 4 17 ATOM 17 C LIG 1 1.939 0.391 0.710 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.183 -0.734 1.457 0.00 0.00 -0.307 N ATOM 19 H LIG 1 1.463 -1.441 1.541 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 2.759 1.287 0.547 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.491 -1.061 1.972 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 C LIG 1 4.182 -1.977 1.004 0.00 0.00 +0.037 A ATOM 23 C LIG 1 3.672 -3.389 1.014 0.00 0.00 +0.254 A ATOM 24 O LIG 1 2.731 -3.735 1.724 0.00 0.00 -0.268 OA ATOM 25 N LIG 1 4.294 -4.275 0.174 0.00 0.00 -0.326 N ATOM 26 H LIG 1 3.933 -5.221 0.196 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 5.320 -3.950 -0.676 0.00 0.00 +0.016 A ATOM 28 C LIG 1 5.867 -5.044 -1.539 0.00 0.00 +0.063 C ATOM 29 C LIG 1 5.772 -2.688 -0.697 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.198 -1.665 0.168 0.00 0.00 -0.039 A ATOM 31 C LIG 1 5.822 -0.305 0.018 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 1 32 ATOM 32 N LIG 1 -2.218 -1.099 -1.701 0.00 0.00 -0.321 N BRANCH 32 33 ATOM 33 C LIG 1 -2.684 -2.340 -1.041 0.00 0.00 +0.078 C ATOM 34 C LIG 1 -3.165 -3.408 -2.023 0.00 0.00 +0.050 C ATOM 35 C LIG 1 -3.546 -4.683 -1.275 0.00 0.00 +0.161 C ATOM 36 O LIG 1 -4.002 -4.451 0.059 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -4.705 -3.221 0.200 0.00 0.00 +0.161 C ATOM 38 C LIG 1 -3.744 -2.051 0.032 0.00 0.00 +0.050 C ENDBRANCH 32 33 BRANCH 32 40 ATOM 39 C LIG 1 -4.293 -0.092 -2.689 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -2.870 -0.579 -2.912 0.00 0.00 +0.102 C ENDBRANCH 32 40 ENDBRANCH 1 32 TORSDOF 8