REMARK Name = LIG001275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.591 -1.919 -0.166 0.00 0.00 +0.112 A ATOM 2 C LIG 1 0.617 -1.135 0.460 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -0.619 -1.080 -0.153 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -1.814 -0.335 0.252 0.00 0.00 +0.248 C ATOM 5 N LIG 1 -2.818 -0.665 -0.646 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -2.316 -1.474 -1.749 0.00 0.00 +0.144 C ATOM 7 O LIG 1 -1.857 0.434 1.192 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.913 -1.764 -1.333 0.00 0.00 -0.018 A ATOM 9 C LIG 1 0.048 -2.550 -1.947 0.00 0.00 +0.008 A ATOM 10 C LIG 1 1.312 -2.631 -1.352 0.00 0.00 +0.029 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.098 0.029 -0.737 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -3.931 1.418 -1.374 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -3.065 1.684 -2.206 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -4.893 2.348 -1.050 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -4.801 3.251 -1.494 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.004 2.175 -0.264 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -6.846 3.062 -0.156 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -6.177 0.818 0.378 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -4.836 0.136 0.597 0.00 0.00 +0.041 C ENDBRANCH 5 11 BRANCH 1 20 ATOM 20 S LIG 1 3.198 -2.037 0.586 0.00 0.00 +0.088 S ATOM 21 O LIG 1 4.009 -2.952 -0.192 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 2.953 -2.300 1.992 0.00 0.00 -0.148 OA BRANCH 20 31 ATOM 23 C LIG 1 6.167 1.671 2.502 0.00 0.00 +0.051 C ATOM 24 C LIG 1 5.318 1.120 1.398 0.00 0.00 +0.032 A ATOM 25 C LIG 1 5.276 1.907 0.148 0.00 0.00 +0.257 A ATOM 26 O LIG 1 5.911 2.947 0.013 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 4.512 1.401 -0.850 0.00 0.00 -0.273 N ATOM 28 H LIG 1 4.523 1.884 -1.735 0.00 0.00 +0.173 HD ATOM 29 C LIG 1 3.877 0.197 -0.812 0.00 0.00 +0.349 A ATOM 30 O LIG 1 3.354 -0.237 -1.832 0.00 0.00 -0.245 OA ATOM 31 N LIG 1 3.846 -0.482 0.418 0.00 0.00 -0.168 N ATOM 32 C LIG 1 4.642 -0.027 1.509 0.00 0.00 +0.125 A ENDBRANCH 20 31 ENDBRANCH 1 20 TORSDOF 3