REMARK Name = BDB017323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.348 -1.456 2.214 0.00 0.00 -0.325 N ATOM 2 H LIG 1 -0.900 -1.265 3.049 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.678 -0.548 1.126 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.100 0.854 1.247 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -0.239 1.446 -0.163 0.00 0.00 +0.011 C ATOM 6 C LIG 1 -0.331 0.243 -1.130 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.678 0.399 -1.842 0.00 0.00 +0.113 C ATOM 8 N LIG 1 -2.478 1.220 -0.911 0.00 0.00 -0.180 NA ATOM 9 C LIG 1 -1.543 2.225 -0.360 0.00 0.00 +0.113 C ATOM 10 C LIG 1 -0.256 -1.018 -0.258 0.00 0.00 +0.027 C BRANCH 8 11 ATOM 11 S LIG 1 -3.932 1.857 -1.514 0.00 0.00 +0.035 S ATOM 12 O LIG 1 -4.555 2.589 -0.431 0.00 0.00 -0.158 OA ATOM 13 O LIG 1 -3.634 2.500 -2.775 0.00 0.00 -0.158 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.978 0.425 -1.914 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -6.392 0.486 -1.403 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -5.381 -0.391 -0.714 0.00 0.00 +0.029 C ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 1 3 BRANCH 1 19 ATOM 17 C LIG 1 3.248 -1.800 2.204 0.00 0.00 +0.221 A ATOM 18 N LIG 1 2.013 -1.398 1.850 0.00 0.00 -0.198 NA ATOM 19 C LIG 1 0.957 -1.806 2.586 0.00 0.00 +0.143 A ATOM 20 C LIG 1 1.139 -2.643 3.684 0.00 0.00 +0.099 A ATOM 21 CL LIG 1 -0.156 -3.202 4.670 0.00 0.00 -0.078 Cl ATOM 22 C LIG 1 2.431 -3.006 3.971 0.00 0.00 +0.137 A ATOM 23 N LIG 1 3.495 -2.601 3.253 0.00 0.00 -0.221 NA BRANCH 17 24 ATOM 24 N LIG 1 4.393 -1.418 1.502 0.00 0.00 -0.281 N ATOM 25 H LIG 1 5.176 -1.875 1.955 0.00 0.00 +0.155 HD BRANCH 24 30 ATOM 26 C LIG 1 3.867 1.641 -2.264 0.00 0.00 +0.172 C ATOM 27 N LIG 1 4.387 0.751 -1.255 0.00 0.00 -0.273 N ATOM 28 N LIG 1 5.708 0.490 -1.219 0.00 0.00 -0.178 NA ATOM 29 C LIG 1 5.827 -0.346 -0.183 0.00 0.00 +0.157 A ATOM 30 C LIG 1 4.588 -0.619 0.437 0.00 0.00 +0.071 A ATOM 31 C LIG 1 3.678 0.110 -0.283 0.00 0.00 +0.131 A ENDBRANCH 24 30 ENDBRANCH 17 24 ENDBRANCH 1 19 TORSDOF 6