REMARK Name = BDB000908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.514 -0.312 -2.036 0.00 0.00 +0.166 A ATOM 2 S LIG 1 -0.383 -0.471 -0.773 0.00 0.00 -0.057 S ATOM 3 C LIG 1 0.851 -0.788 -1.920 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.310 -0.745 -3.189 0.00 0.00 +0.124 A ATOM 5 N LIG 1 -1.040 -0.460 -3.252 0.00 0.00 -0.233 NA ENDROOT BRANCH 1 8 ATOM 6 O LIG 1 -3.029 -0.217 0.463 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -3.508 0.045 -0.632 0.00 0.00 +0.310 C ATOM 8 N LIG 1 -2.836 -0.012 -1.836 0.00 0.00 -0.248 N ATOM 9 H LIG 1 -3.356 0.023 -2.696 0.00 0.00 +0.158 HD ATOM 10 N LIG 1 -4.823 0.451 -0.838 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -5.039 0.801 -1.759 0.00 0.00 +0.156 HD BRANCH 10 12 ATOM 12 C LIG 1 -5.854 0.561 0.121 0.00 0.00 +0.036 A ATOM 13 C LIG 1 -7.068 1.111 -0.308 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -8.135 1.246 0.582 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -9.619 1.928 0.037 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -8.011 0.833 1.905 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -6.809 0.279 2.337 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -5.736 0.142 1.449 0.00 0.00 +0.023 A ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 C LIG 1 2.261 -1.059 -1.498 0.00 0.00 +0.062 C BRANCH 19 20 ATOM 20 C LIG 1 3.046 0.240 -1.273 0.00 0.00 +0.108 C BRANCH 20 21 ATOM 21 N LIG 1 4.465 -0.022 -1.046 0.00 0.00 -0.328 N ATOM 22 H LIG 1 5.096 0.646 -1.480 0.00 0.00 +0.147 HD BRANCH 21 23 ATOM 23 C LIG 1 4.849 -0.293 0.269 0.00 0.00 +0.136 A ATOM 24 C LIG 1 6.161 -0.083 0.720 0.00 0.00 +0.077 A ATOM 25 C LIG 1 6.486 -0.382 2.039 0.00 0.00 +0.083 A ATOM 26 C LIG 1 7.854 -0.109 2.334 0.00 0.00 +0.036 A ATOM 27 C LIG 1 8.538 0.386 1.247 0.00 0.00 +0.048 A ATOM 28 N LIG 1 5.585 -0.873 2.923 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 4.364 -1.045 2.409 0.00 0.00 +0.223 A ATOM 30 S LIG 1 7.534 0.525 -0.129 0.00 0.00 -0.092 S ATOM 31 N LIG 1 3.960 -0.785 1.157 0.00 0.00 -0.220 NA ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 6