REMARK Name = BDB043145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.134 1.164 1.070 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.740 -0.096 1.210 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.993 0.009 0.649 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.238 0.848 0.135 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.368 -1.093 1.831 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.956 -1.089 0.695 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.576 -1.221 2.118 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 4.358 -2.414 2.208 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.751 -3.167 2.091 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.443 -0.017 2.519 0.00 0.00 +0.044 C BRANCH 10 11 ATOM 11 C LIG 1 4.958 -0.163 3.954 0.00 0.00 +0.078 C BRANCH 11 12 ATOM 12 S LIG 1 5.686 1.393 4.582 0.00 0.00 -0.106 S BRANCH 12 13 ATOM 13 C LIG 1 7.379 1.203 4.053 0.00 0.00 +0.097 A ATOM 14 N LIG 1 7.618 0.556 2.893 0.00 0.00 -0.249 NA ATOM 15 C LIG 1 8.907 0.427 2.508 0.00 0.00 +0.112 A ATOM 16 C LIG 1 9.979 0.923 3.229 0.00 0.00 +0.020 A ATOM 17 C LIG 1 9.714 1.595 4.415 0.00 0.00 +0.004 A ATOM 18 C LIG 1 8.394 1.740 4.835 0.00 0.00 +0.035 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 4.024 -0.941 -0.411 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 3.575 -1.416 -1.814 0.00 0.00 -0.009 C ATOM 21 C LIG 1 2.395 -0.614 -2.387 0.00 0.00 +0.003 C ATOM 22 C LIG 1 2.044 -1.036 -3.813 0.00 0.00 +0.000 C ATOM 23 C LIG 1 3.252 -0.970 -4.739 0.00 0.00 +0.000 C ATOM 24 C LIG 1 4.410 -1.793 -4.189 0.00 0.00 +0.000 C ATOM 25 C LIG 1 4.778 -1.357 -2.774 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -2.123 0.240 -0.042 0.00 0.00 +0.255 C ATOM 27 N LIG 1 -1.525 0.720 1.111 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -1.849 0.339 1.993 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.599 0.343 -1.150 0.00 0.00 -0.272 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.468 -0.466 0.195 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 -4.284 -0.445 -0.983 0.00 0.00 -0.437 OA BRANCH 31 36 ATOM 32 C LIG 1 -7.316 0.782 -4.780 0.00 0.00 +0.054 C ATOM 33 C LIG 1 -6.845 -0.526 -4.135 0.00 0.00 +0.037 C ATOM 34 C LIG 1 -5.529 -0.367 -3.376 0.00 0.00 +0.112 C ATOM 35 N LIG 1 -5.577 0.752 -2.437 0.00 0.00 -0.267 N ATOM 36 C LIG 1 -4.805 0.775 -1.285 0.00 0.00 +0.404 C ATOM 37 O LIG 1 -4.628 1.772 -0.593 0.00 0.00 -0.226 OA ATOM 38 C LIG 1 -6.011 2.030 -2.991 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -7.339 1.901 -3.734 0.00 0.00 +0.037 C BRANCH 32 40 ATOM 40 N LIG 1 -6.462 1.142 -5.915 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 -6.511 0.415 -6.629 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -6.814 1.993 -6.353 0.00 0.00 +0.118 HD ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 -3.174 -1.929 0.557 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -4.329 -2.579 1.285 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -5.407 -3.121 0.572 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -6.481 -3.701 1.247 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.491 -3.741 2.640 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.425 -3.204 3.360 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -4.348 -2.626 2.686 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 50 ATOM 50 C LIG 1 0.216 2.112 2.227 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -0.381 3.477 2.119 0.00 0.00 +0.038 A ATOM 52 N LIG 1 0.107 4.546 2.835 0.00 0.00 -0.348 N ATOM 53 H LIG 1 0.887 4.537 3.475 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -0.653 5.638 2.531 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.595 5.339 1.670 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -1.444 4.000 1.410 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19