REMARK Name = BDB052576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.555 0.453 -2.084 0.00 0.00 +0.191 A ATOM 2 N LIG 1 -1.174 1.549 -1.636 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 -2.470 1.417 -1.285 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -3.138 0.207 -1.385 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -2.403 -0.893 -1.813 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -1.121 -0.753 -2.196 0.00 0.00 -0.206 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.538 0.030 -1.003 0.00 0.00 +0.343 C ATOM 8 O LIG 1 -4.952 -0.796 -0.210 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.359 0.828 -1.708 0.00 0.00 -0.477 OA ATOM 10 H LIG 1 -6.261 0.611 -1.392 0.00 0.00 +0.295 HD ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 11 ATOM 11 N LIG 1 -3.010 -2.156 -1.941 0.00 0.00 -0.324 N ATOM 12 H LIG 1 -3.613 -2.332 -1.134 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 -2.134 -3.296 -2.195 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 -1.482 -3.789 -0.922 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -2.221 -4.504 0.031 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -1.618 -4.942 1.212 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.272 -4.669 1.452 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.472 -3.959 0.513 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -0.129 -3.522 -0.667 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 20 ATOM 20 S LIG 1 1.152 0.574 -2.545 0.00 0.00 -0.086 S BRANCH 20 21 ATOM 21 C LIG 1 1.770 1.673 -1.227 0.00 0.00 +0.077 C BRANCH 21 22 ATOM 22 C LIG 1 1.673 1.113 0.196 0.00 0.00 +0.011 C BRANCH 22 23 ATOM 23 C LIG 1 2.317 -0.257 0.445 0.00 0.00 +0.001 C BRANCH 23 24 ATOM 24 C LIG 1 3.820 -0.287 0.158 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 4.450 -1.665 0.393 0.00 0.00 -0.000 C BRANCH 25 26 ATOM 26 C LIG 1 4.443 -2.095 1.862 0.00 0.00 -0.000 C BRANCH 26 28 ATOM 27 C LIG 1 4.700 -4.601 1.454 0.00 0.00 +0.004 C ATOM 28 C LIG 1 5.267 -3.357 2.123 0.00 0.00 -0.003 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 3 29 ATOM 29 S LIG 1 -3.230 2.883 -0.581 0.00 0.00 -0.100 S BRANCH 29 30 ATOM 30 C LIG 1 -1.908 4.113 -0.828 0.00 0.00 +0.111 C BRANCH 30 31 ATOM 31 C LIG 1 -2.316 5.471 -0.309 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -2.124 5.805 1.039 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.504 7.059 1.519 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.079 7.992 0.658 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.284 7.668 -0.682 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.908 6.412 -1.163 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 16