REMARK Name = BDB043240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.068 -1.545 0.368 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.232 -1.284 1.312 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.393 -1.339 0.063 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.790 -1.214 -1.096 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.326 -1.246 1.290 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.653 -0.810 0.854 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.145 -1.465 0.254 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.927 0.529 0.656 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.149 1.425 0.979 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.272 0.791 -0.048 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.722 2.132 0.300 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.140 2.915 0.031 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.419 2.354 1.449 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.893 1.483 2.159 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.472 3.687 1.669 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.149 4.221 2.836 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.638 3.852 2.841 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.447 3.788 4.127 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.026 5.746 2.695 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.086 0.619 -1.564 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.395 0.371 -2.277 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.834 -0.940 -2.516 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.054 -1.172 -3.152 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.849 -0.099 -3.552 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.419 1.207 -3.324 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.200 1.443 -2.686 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.385 -2.575 2.067 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.233 -3.619 1.411 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -4.451 -4.013 1.912 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.898 -3.671 2.753 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.964 -4.949 1.061 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -4.154 -5.178 0.055 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.071 -4.366 0.264 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.019 -1.516 -0.610 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 C LIG 1 0.952 -2.699 -1.602 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.984 -4.098 -0.945 0.00 0.00 -0.009 C ATOM 37 C LIG 1 0.698 -5.177 -2.012 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.228 -6.566 -1.651 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.318 -6.767 -0.146 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.266 -5.755 0.497 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.301 -4.401 -0.221 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 1.161 -0.141 -1.329 0.00 0.00 +0.146 C BRANCH 42 43 ATOM 43 O LIG 1 0.258 -0.041 -2.442 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -0.618 -0.374 -2.139 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 0.974 1.115 -0.466 0.00 0.00 +0.123 C BRANCH 45 46 ATOM 46 S LIG 1 1.909 1.222 1.089 0.00 0.00 -0.029 S ATOM 47 O LIG 1 1.555 -0.110 2.022 0.00 0.00 -0.161 OA BRANCH 46 48 ATOM 48 C LIG 1 3.614 1.051 0.442 0.00 0.00 +0.152 C BRANCH 48 49 ATOM 49 C LIG 1 3.968 2.228 -0.462 0.00 0.00 +0.227 C ATOM 50 N LIG 1 4.968 1.966 -1.374 0.00 0.00 -0.313 N ATOM 51 H LIG 1 5.389 1.047 -1.438 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 3.432 3.329 -0.376 0.00 0.00 -0.275 OA BRANCH 50 53 ATOM 53 C LIG 1 5.456 2.996 -2.279 0.00 0.00 +0.119 C BRANCH 53 54 ATOM 54 C LIG 1 6.377 4.037 -1.607 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 7.797 3.633 -1.485 0.00 0.00 -0.297 NA ATOM 56 C LIG 1 8.602 4.797 -1.037 0.00 0.00 +0.112 C ATOM 57 C LIG 1 10.080 4.425 -0.842 0.00 0.00 +0.175 C ATOM 58 O LIG 1 10.220 3.368 0.115 0.00 0.00 -0.377 OA ATOM 59 C LIG 1 9.494 2.215 -0.325 0.00 0.00 +0.175 C ATOM 60 C LIG 1 8.001 2.531 -0.523 0.00 0.00 +0.112 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 61 ATOM 61 C LIG 1 4.613 0.987 1.617 0.00 0.00 +0.028 C BRANCH 61 63 ATOM 62 C LIG 1 5.112 -1.513 1.556 0.00 0.00 +0.007 C ATOM 63 C LIG 1 5.696 -0.101 1.457 0.00 0.00 -0.016 C ATOM 64 C LIG 1 6.776 0.079 2.527 0.00 0.00 +0.007 C ENDBRANCH 61 63 ENDBRANCH 48 61 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 24