REMARK Name = BDB061581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.148 1.293 -0.848 0.00 0.00 +0.094 A ATOM 2 C LIG 1 2.478 2.568 -1.276 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.472 3.512 -1.157 0.00 0.00 +0.127 A ATOM 4 N LIG 1 0.238 3.223 -0.689 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.014 1.966 -0.295 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.925 0.988 -0.352 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.267 -1.598 0.386 0.00 0.00 +0.166 A ATOM 8 C LIG 1 4.814 -2.063 -0.820 0.00 0.00 +0.204 A ATOM 9 C LIG 1 4.531 -1.409 -2.023 0.00 0.00 +0.166 A ATOM 10 C LIG 1 3.643 -0.333 -2.045 0.00 0.00 +0.059 A ATOM 11 C LIG 1 3.077 0.149 -0.855 0.00 0.00 +0.009 A ATOM 12 C LIG 1 3.397 -0.502 0.355 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 4.229 -1.735 2.769 0.00 0.00 +0.277 C ATOM 14 O LIG 1 4.618 -2.287 1.518 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 5.664 -3.143 -0.804 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 4.923 -4.343 -1.020 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 5.034 -1.809 -3.235 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 6.451 -1.619 -3.294 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 3.770 2.890 -1.787 0.00 0.00 +0.104 C ATOM 20 N LIG 1 4.808 3.152 -2.236 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 1.685 5.227 -1.620 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 2.396 5.784 -0.147 0.00 0.00 +0.215 A ATOM 23 N LIG 1 2.461 7.096 0.216 0.00 0.00 -0.223 N ATOM 24 C LIG 1 1.975 8.265 -0.462 0.00 0.00 +0.177 C ATOM 25 N LIG 1 3.083 7.200 1.405 0.00 0.00 -0.043 NA ATOM 26 N LIG 1 3.391 5.956 1.747 0.00 0.00 -0.022 NA ATOM 27 N LIG 1 2.973 5.063 0.789 0.00 0.00 -0.101 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 28 ATOM 28 S LIG 1 -1.584 1.606 0.370 0.00 0.00 -0.081 S BRANCH 28 29 ATOM 29 C LIG 1 -1.736 -0.129 -0.151 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 -3.081 -0.708 0.217 0.00 0.00 -0.037 A ATOM 31 C LIG 1 -4.237 -0.337 -0.476 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.480 -0.875 -0.128 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.614 -1.806 0.918 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -4.445 -2.167 1.607 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -3.199 -1.626 1.265 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 -7.000 -2.372 1.276 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -6.968 -3.439 2.393 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -7.635 -3.035 0.034 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -7.912 -1.226 1.761 0.00 0.00 +0.015 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 11