REMARK Name = BDB024241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.579 -2.258 -1.214 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -0.679 -3.253 -1.354 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.753 -1.599 -1.455 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -2.699 -2.326 -1.791 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.205 -0.960 0.035 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.123 -0.106 -0.185 0.00 0.00 +0.136 A ATOM 7 N LIG 1 0.888 -0.484 -0.609 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 0.668 -1.789 -0.807 0.00 0.00 +0.125 A ATOM 9 C LIG 1 1.667 -2.732 -0.609 0.00 0.00 +0.045 A ATOM 10 C LIG 1 2.932 -2.312 -0.187 0.00 0.00 +0.028 A BRANCH 5 14 ATOM 11 N LIG 1 7.087 0.720 0.710 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 5.981 1.014 1.688 0.00 0.00 +0.128 C ATOM 13 C LIG 1 4.606 0.814 1.022 0.00 0.00 +0.122 C ATOM 14 N LIG 1 4.473 -0.559 0.481 0.00 0.00 -0.326 N ATOM 15 C LIG 1 5.577 -0.912 -0.448 0.00 0.00 +0.122 C ATOM 16 C LIG 1 6.951 -0.694 0.219 0.00 0.00 +0.128 C BRANCH 11 18 ATOM 17 C LIG 1 9.601 1.205 -0.175 0.00 0.00 +0.215 C ATOM 18 S LIG 1 8.626 1.129 1.313 0.00 0.00 +0.029 S ATOM 19 O LIG 1 8.544 2.472 1.847 0.00 0.00 -0.158 OA ATOM 20 O LIG 1 9.092 0.026 2.124 0.00 0.00 -0.158 OA ENDBRANCH 11 18 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -1.880 -0.056 -1.305 0.00 0.00 +0.171 C BRANCH 21 22 ATOM 22 C LIG 1 -1.968 0.451 0.131 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -1.550 1.761 0.425 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -1.637 2.268 1.723 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.146 1.474 2.748 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.566 0.174 2.475 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.480 -0.334 1.177 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -2.928 0.507 -2.214 0.00 0.00 -0.302 NA ATOM 29 H LIG 1 -2.614 1.441 -2.474 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.289 0.648 -1.678 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -5.069 -0.645 -1.409 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 -6.487 -0.353 -0.968 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -7.547 -0.436 -1.881 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -8.854 -0.153 -1.474 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -9.112 0.220 -0.151 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -8.058 0.309 0.763 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -6.752 0.025 0.356 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 -10.452 0.511 0.266 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -11.537 0.749 0.604 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 3 21 TORSDOF 10