REMARK Name = BDB004137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.082 1.275 0.706 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.600 0.134 0.055 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.237 -0.194 0.186 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -0.643 0.580 0.935 0.00 0.00 +0.080 A ATOM 5 N LIG 1 -1.950 0.131 0.968 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -2.090 -0.969 0.260 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -0.148 1.729 1.579 0.00 0.00 +0.031 A ATOM 8 S LIG 1 -0.629 -1.517 -0.485 0.00 0.00 -0.052 S ATOM 9 C LIG 1 1.206 2.066 1.456 0.00 0.00 +0.025 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -3.277 -1.617 0.137 0.00 0.00 -0.309 N ATOM 11 C LIG 1 -4.505 -1.015 0.644 0.00 0.00 +0.123 C ATOM 12 C LIG 1 -5.641 -1.704 -0.146 0.00 0.00 +0.064 C ATOM 13 C LIG 1 -5.962 -0.897 -1.411 0.00 0.00 +0.227 C ATOM 14 O LIG 1 -5.836 -1.349 -2.548 0.00 0.00 -0.275 OA ATOM 15 N LIG 1 -6.347 0.407 -1.235 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -6.149 0.919 -2.090 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.647 0.731 -0.966 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -8.188 1.620 -1.625 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -8.430 -0.063 0.050 0.00 0.00 +0.096 C ATOM 20 C LIG 1 -7.613 -0.687 1.168 0.00 0.00 +0.010 C ATOM 21 C LIG 1 -6.892 -1.951 0.707 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -4.991 -3.054 -0.523 0.00 0.00 +0.036 C ATOM 23 C LIG 1 -3.534 -2.690 -0.805 0.00 0.00 +0.108 C ENDBRANCH 6 10 BRANCH 1 27 ATOM 24 N LIG 1 5.634 1.823 0.100 0.00 0.00 -0.269 N ATOM 25 H LIG 1 5.464 2.811 0.214 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 4.506 1.013 0.104 0.00 0.00 +0.308 C ATOM 27 N LIG 1 3.425 1.705 0.635 0.00 0.00 -0.269 N ATOM 28 H LIG 1 3.653 2.533 1.162 0.00 0.00 +0.156 HD ATOM 29 O LIG 1 4.470 -0.141 -0.300 0.00 0.00 -0.252 OA BRANCH 24 35 ATOM 30 C LIG 1 11.058 0.549 -1.290 0.00 0.00 +0.045 C ATOM 31 C LIG 1 9.640 0.887 -0.928 0.00 0.00 -0.032 A ATOM 32 C LIG 1 9.225 2.204 -0.690 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 10.327 3.531 -0.798 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 7.895 2.486 -0.354 0.00 0.00 +0.043 A ATOM 35 C LIG 1 6.951 1.459 -0.253 0.00 0.00 +0.036 A ATOM 36 C LIG 1 7.362 0.146 -0.480 0.00 0.00 +0.024 A ATOM 37 C LIG 1 8.691 -0.137 -0.816 0.00 0.00 +0.006 A ENDBRANCH 24 35 ENDBRANCH 1 27 TORSDOF 3