REMARK Name = BDB054923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.532 0.129 -0.653 0.00 0.00 +0.109 A ATOM 2 S LIG 1 1.527 -0.737 0.444 0.00 0.00 -0.063 S ATOM 3 C LIG 1 0.122 -0.058 -0.273 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.511 0.771 -1.304 0.00 0.00 +0.132 A ATOM 5 N LIG 1 1.873 0.887 -1.508 0.00 0.00 -0.247 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 6.847 -0.055 -0.618 0.00 0.00 +0.118 A ATOM 7 C LIG 1 6.160 0.878 -1.396 0.00 0.00 +0.151 A ATOM 8 C LIG 1 4.757 0.932 -1.396 0.00 0.00 +0.045 A ATOM 9 C LIG 1 4.006 0.037 -0.616 0.00 0.00 +0.009 A ATOM 10 C LIG 1 4.708 -0.914 0.146 0.00 0.00 +0.012 A ATOM 11 C LIG 1 6.111 -0.962 0.149 0.00 0.00 +0.030 A BRANCH 6 13 ATOM 12 C LIG 1 9.066 -0.673 1.050 0.00 0.00 +0.200 C ATOM 13 S LIG 1 8.617 -0.055 -0.549 0.00 0.00 -0.004 S ATOM 14 O LIG 1 9.066 -1.015 -1.535 0.00 0.00 -0.170 OA ATOM 15 O LIG 1 9.036 1.331 -0.568 0.00 0.00 -0.170 OA ENDBRANCH 6 13 BRANCH 7 16 ATOM 16 N LIG 1 6.849 1.795 -2.284 0.00 0.00 +0.058 N ATOM 17 O LIG 1 7.490 1.295 -3.216 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 6.675 3.003 -2.081 0.00 0.00 -0.126 OA ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 3 19 ATOM 19 C LIG 1 -1.192 -0.413 0.231 0.00 0.00 +0.253 C ATOM 20 N LIG 1 -2.232 0.369 -0.244 0.00 0.00 -0.305 N ATOM 21 H LIG 1 -1.997 1.200 -0.766 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -1.381 -1.327 1.029 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.637 0.232 0.162 0.00 0.00 +0.036 C ATOM 24 C LIG 1 -4.206 -1.169 -0.177 0.00 0.00 +0.029 C ATOM 25 C LIG 1 -5.693 -1.259 0.211 0.00 0.00 -0.008 C ATOM 26 C LIG 1 -6.488 -0.204 -0.573 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -5.960 1.200 -0.244 0.00 0.00 -0.008 C ATOM 28 C LIG 1 -6.112 1.461 1.263 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.314 0.416 2.059 0.00 0.00 -0.008 C ATOM 30 C LIG 1 -5.840 -0.989 1.718 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -4.473 1.282 -0.623 0.00 0.00 +0.029 C ATOM 32 C LIG 1 -3.827 0.509 1.674 0.00 0.00 +0.029 C ENDBRANCH 20 23 ENDBRANCH 3 19 TORSDOF 5