REMARK Name = BDB044123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 -1.164 -0.722 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.745 -0.104 -0.146 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.930 0.051 -0.827 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.160 -0.683 -1.507 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.473 0.560 0.856 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.018 0.858 -0.297 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.731 0.130 0.882 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 -4.586 1.058 1.567 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -4.013 1.774 1.905 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.576 -1.055 0.426 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 -4.669 -2.344 1.655 0.00 0.00 -0.026 S ATOM 12 O LIG 1 -5.573 -3.358 1.140 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 -3.305 -2.711 1.999 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.434 -1.607 3.116 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -5.439 -2.620 4.260 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -6.853 -1.127 2.832 0.00 0.00 +0.031 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.991 1.285 -1.416 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -3.349 2.090 -2.575 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.619 3.361 -2.123 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -3.561 4.407 -1.528 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.908 4.491 -2.248 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.852 3.901 -3.650 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.414 2.433 -3.643 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 2.675 -1.504 -0.508 0.00 0.00 +0.237 C ATOM 25 N LIG 1 1.500 -0.986 -0.025 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.550 -0.202 0.631 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.724 -2.257 -1.482 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 3.937 -1.113 0.287 0.00 0.00 +0.187 C BRANCH 28 30 ATOM 29 C LIG 1 6.232 -2.030 0.419 0.00 0.00 +0.216 C ATOM 30 N LIG 1 5.071 -1.838 -0.285 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.877 -2.381 -1.122 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 6.417 -1.540 1.530 0.00 0.00 -0.276 OA BRANCH 29 34 ATOM 33 C LIG 1 6.787 -4.335 -0.407 0.00 0.00 +0.017 C ATOM 34 C LIG 1 7.279 -2.899 -0.264 0.00 0.00 +0.069 C ATOM 35 C LIG 1 7.695 -2.314 -1.611 0.00 0.00 +0.017 C ENDBRANCH 29 34 ENDBRANCH 28 30 BRANCH 28 36 ATOM 36 C LIG 1 4.165 0.415 0.323 0.00 0.00 +0.145 C ATOM 37 C LIG 1 4.078 1.070 -1.055 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O LIG 1 3.185 1.049 1.165 0.00 0.00 -0.370 OA BRANCH 38 39 ATOM 39 C LIG 1 3.575 1.107 2.541 0.00 0.00 +0.195 C BRANCH 39 40 ATOM 40 C LIG 1 4.481 2.285 2.792 0.00 0.00 -0.022 A ATOM 41 C LIG 1 4.027 3.590 2.553 0.00 0.00 +0.006 A ATOM 42 C LIG 1 4.862 4.684 2.786 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.158 4.483 3.257 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.622 3.190 3.493 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.788 2.095 3.262 0.00 0.00 +0.006 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.344 -2.579 -0.522 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -1.194 -3.046 -1.659 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -2.195 -2.255 -2.187 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -2.748 -2.975 -3.137 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -2.145 -4.195 -3.256 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -2.398 -4.922 -3.911 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.151 -4.254 -2.321 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19