REMARK Name = BDB064141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.522 -0.718 1.337 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.872 -1.255 1.202 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.813 -0.604 0.441 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.548 0.469 -0.116 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.078 -2.381 2.099 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.691 -2.698 2.665 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.012 -1.342 2.622 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.462 -0.333 -0.045 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.471 0.587 0.376 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.356 -1.134 0.140 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.138 -2.136 -0.537 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.338 -0.548 -1.174 0.00 0.00 +0.140 C BRANCH 12 15 ATOM 13 C LIG 1 2.369 2.149 -2.451 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.552 1.633 -1.673 0.00 0.00 -0.045 A ATOM 15 C LIG 1 3.555 0.347 -1.079 0.00 0.00 -0.024 A ATOM 16 C LIG 1 4.693 -0.071 -0.346 0.00 0.00 -0.045 A ATOM 17 C LIG 1 4.752 -1.415 0.335 0.00 0.00 +0.044 C ATOM 18 C LIG 1 5.811 0.775 -0.252 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.819 2.037 -0.855 0.00 0.00 -0.009 A ATOM 20 C LIG 1 4.687 2.454 -1.561 0.00 0.00 +0.012 A BRANCH 19 21 ATOM 21 C LIG 1 7.001 2.892 -0.752 0.00 0.00 +0.042 A ATOM 22 C LIG 1 8.306 2.673 -1.172 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.826 1.478 -1.890 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.196 3.699 -0.882 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 8.563 4.671 -0.265 0.00 0.00 +0.156 A ATOM 26 S LIG 1 6.893 4.428 0.015 0.00 0.00 -0.075 S ENDBRANCH 19 21 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.734 -3.179 3.997 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -1.192 -4.037 3.988 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -4.224 -1.234 0.306 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.454 -1.969 -1.053 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -4.227 -1.060 -2.276 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.906 -2.495 -1.106 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.514 -3.183 -1.175 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -5.149 -0.110 0.488 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -5.071 0.635 -0.195 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.567 0.245 1.752 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -5.412 -0.449 2.748 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.216 1.586 1.849 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -5.663 2.576 2.866 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.435 2.817 1.405 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -7.642 1.581 1.644 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -8.788 1.607 1.462 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10