REMARK Name = BDB039055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.670 0.218 -1.194 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.471 0.906 -1.124 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.237 0.226 -0.743 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.062 1.139 -0.501 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.155 2.541 -0.670 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.053 3.370 -0.416 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.820 2.846 -0.017 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.735 1.457 0.125 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.290 0.608 0.486 0.00 0.00 -0.326 N ATOM 10 C LIG 1 0.192 -0.685 0.466 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.463 -0.693 0.113 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.475 3.154 -1.071 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.815 0.614 -0.105 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.340 2.163 -1.844 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.697 0.675 -1.684 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.608 -1.912 0.812 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.224 -3.099 -0.087 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -1.015 -4.353 0.280 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -0.846 -4.709 1.754 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.200 -3.536 2.662 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.419 -2.276 2.292 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 7.803 -1.773 -0.704 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.586 -1.030 -0.657 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.624 1.048 0.864 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 -2.517 1.411 -0.332 0.00 0.00 +0.126 C BRANCH 25 26 ATOM 26 C LIG 1 -3.028 0.190 -1.085 0.00 0.00 -0.034 A ATOM 27 C LIG 1 -4.189 -0.507 -0.716 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -4.587 -1.648 -1.418 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.834 -2.111 -2.493 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.681 -1.432 -2.872 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.281 -0.292 -2.175 0.00 0.00 +0.004 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.615 2.385 0.087 0.00 0.00 +0.241 C ATOM 33 N LIG 1 -4.295 2.112 1.289 0.00 0.00 -0.190 N ATOM 34 H LIG 1 -4.085 1.305 1.870 0.00 0.00 +0.176 HD ATOM 35 O LIG 1 -3.878 3.378 -0.579 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 S LIG 1 -5.752 2.791 1.711 0.00 0.00 +0.042 S ATOM 37 O LIG 1 -6.052 2.204 3.001 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 -6.666 2.643 0.603 0.00 0.00 -0.155 OA ATOM 39 C LIG 1 -5.358 4.510 1.966 0.00 0.00 +0.218 C ENDBRANCH 33 36 ENDBRANCH 25 32 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 7