REMARK Name = BDB038797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.353 0.526 0.335 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.643 -0.175 -0.124 0.00 0.00 +0.234 C ATOM 3 N LIG 1 3.784 0.226 0.542 0.00 0.00 -0.302 N ATOM 4 H LIG 1 3.672 0.693 1.434 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.655 -1.047 -0.993 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 5.034 -0.511 0.361 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 5.044 -1.638 1.405 0.00 0.00 +0.231 C ATOM 8 O LIG 1 4.484 -1.553 2.497 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 5.783 -2.743 1.087 0.00 0.00 -0.328 N ATOM 10 H LIG 1 5.701 -3.519 1.733 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 5.929 -2.988 0.116 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 6.272 0.369 0.584 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 6.432 1.440 -0.470 0.00 0.00 -0.045 A ATOM 14 C LIG 1 6.053 2.763 -0.205 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.187 3.747 -1.186 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.699 3.419 -2.439 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.078 2.106 -2.714 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.945 1.120 -1.735 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 -0.808 1.145 -0.677 0.00 0.00 +0.230 C ATOM 20 N LIG 1 0.351 0.403 -0.717 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.297 -0.518 -1.135 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -0.921 2.136 0.042 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -1.920 0.652 -1.637 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 -1.907 -0.821 -1.773 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -1.752 -1.231 -0.844 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -1.127 -1.108 -2.359 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.305 1.156 -1.202 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 -3.819 0.538 0.107 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -5.033 1.275 0.677 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 -6.194 1.208 -0.199 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -6.037 1.697 -1.075 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 -6.841 0.049 -0.479 0.00 0.00 +0.192 C ATOM 33 N LIG 1 -7.138 -0.165 -1.717 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -7.636 -1.050 -1.792 0.00 0.00 +0.190 HD BRANCH 32 36 ATOM 35 C LIG 1 -7.321 -2.210 0.348 0.00 0.00 +0.145 C ATOM 36 N LIG 1 -7.119 -0.783 0.572 0.00 0.00 -0.349 N ATOM 37 C LIG 1 -7.909 -0.253 1.684 0.00 0.00 +0.145 C ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 0.872 -0.051 1.680 0.00 0.00 +0.087 C BRANCH 38 39 ATOM 39 C LIG 1 0.522 -1.512 1.627 0.00 0.00 +0.051 A ATOM 40 N LIG 1 -0.575 -1.919 0.873 0.00 0.00 -0.252 NA ATOM 41 C LIG 1 -0.714 -3.224 0.967 0.00 0.00 +0.156 A ATOM 42 S LIG 1 0.440 -4.041 1.934 0.00 0.00 -0.084 S ATOM 43 C LIG 1 1.188 -2.537 2.274 0.00 0.00 +0.070 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 16