REMARK Name = BDB012558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.165 -1.346 0.343 0.00 0.00 +0.064 A ATOM 2 C LIG 1 1.828 -0.939 0.343 0.00 0.00 +0.081 A ATOM 3 C LIG 1 0.514 -1.376 -0.042 0.00 0.00 +0.256 C ATOM 4 N LIG 1 -0.348 -0.321 0.346 0.00 0.00 -0.239 N ATOM 5 C LIG 1 0.370 0.835 0.951 0.00 0.00 +0.161 C ATOM 6 O LIG 1 0.297 -2.455 -0.568 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 1.748 0.299 0.908 0.00 0.00 +0.058 A ATOM 8 N LIG 1 2.987 0.706 1.269 0.00 0.00 -0.349 N ATOM 9 C LIG 1 3.350 1.957 1.887 0.00 0.00 +0.148 C ATOM 10 C LIG 1 3.869 -0.303 0.926 0.00 0.00 +0.109 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.758 -0.403 0.235 0.00 0.00 +0.131 A ATOM 12 N LIG 1 -2.262 -1.476 -0.405 0.00 0.00 -0.211 NA ATOM 13 C LIG 1 -3.602 -1.504 -0.487 0.00 0.00 +0.180 A ATOM 14 C LIG 1 -4.503 -0.575 0.000 0.00 0.00 +0.134 A ATOM 15 N LIG 1 -5.779 -0.979 -0.296 0.00 0.00 -0.128 NA ATOM 16 N LIG 1 -5.704 -2.133 -0.954 0.00 0.00 -0.063 NA ATOM 17 C LIG 1 -3.991 0.541 0.670 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -4.842 1.627 1.252 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -4.396 -2.449 -1.068 0.00 0.00 -0.230 N ATOM 20 C LIG 1 -3.993 -3.654 -1.735 0.00 0.00 +0.176 C ATOM 21 C LIG 1 -2.583 0.597 0.776 0.00 0.00 +0.049 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 0.236 2.137 0.179 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.079 3.346 0.878 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.034 4.558 0.192 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.016 4.574 -1.200 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.122 6.066 -2.042 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.181 3.389 -1.911 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.294 2.176 -1.226 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 29 C LIG 1 5.146 -4.312 -0.765 0.00 0.00 +0.109 C ATOM 30 C LIG 1 4.960 -2.948 -0.148 0.00 0.00 +0.214 C ATOM 31 N LIG 1 3.639 -2.546 -0.147 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.933 -3.164 -0.536 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 5.923 -2.309 0.264 0.00 0.00 -0.276 OA ENDBRANCH 1 31 TORSDOF 3