REMARK Name = BDB025398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.683 -0.610 0.711 0.00 0.00 +0.257 C ATOM 2 N LIG 1 0.616 -0.064 0.582 0.00 0.00 -0.185 N ATOM 3 C LIG 1 1.102 1.258 0.637 0.00 0.00 +0.126 A ATOM 4 C LIG 1 2.411 1.200 0.217 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.448 2.243 0.008 0.00 0.00 +0.057 C ATOM 6 C LIG 1 4.851 1.617 0.123 0.00 0.00 +0.114 C ATOM 7 N LIG 1 4.951 0.405 -0.743 0.00 0.00 -0.175 NA ATOM 8 C LIG 1 4.027 -0.716 -0.377 0.00 0.00 +0.166 C ATOM 9 C LIG 1 2.691 -0.168 0.033 0.00 0.00 +0.084 A ATOM 10 N LIG 1 1.651 -0.938 0.343 0.00 0.00 -0.166 NA ATOM 11 O LIG 1 -0.816 -1.813 0.933 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 C LIG 1 -5.122 -1.064 -0.871 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -4.161 -0.585 0.050 0.00 0.00 +0.073 A ATOM 14 N LIG 1 -4.538 -0.381 1.398 0.00 0.00 -0.341 N ATOM 15 H LIG 1 -5.307 -1.016 1.621 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -3.441 -0.400 2.345 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -2.423 0.657 1.941 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -1.843 0.357 0.551 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -2.890 -0.191 -0.409 0.00 0.00 -0.011 A ATOM 20 C LIG 1 -2.580 -0.316 -1.773 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -3.523 -0.812 -2.670 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.791 -1.185 -2.223 0.00 0.00 +0.047 A BRANCH 12 24 ATOM 23 C LIG 1 -7.364 -1.793 -1.227 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -6.337 -1.407 -0.324 0.00 0.00 -0.493 OA ENDBRANCH 12 24 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 S LIG 1 6.485 -0.053 -1.271 0.00 0.00 +0.029 S ATOM 26 O LIG 1 7.169 1.139 -1.723 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 6.336 -1.205 -2.133 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 7.282 -0.594 0.231 0.00 0.00 +0.215 C ENDBRANCH 7 25 BRANCH 3 29 ATOM 29 N LIG 1 0.414 2.357 1.040 0.00 0.00 -0.343 N ATOM 30 H LIG 1 -0.311 2.297 1.751 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 0.919 3.238 1.132 0.00 0.00 +0.144 HD ENDBRANCH 3 29 TORSDOF 4