REMARK Name = BDB054829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.326 -0.619 -0.674 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.587 -1.239 -1.655 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.820 -1.552 -1.427 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.136 -2.658 -2.434 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.168 -2.372 -3.579 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.082 -1.878 -2.863 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.826 -0.343 0.423 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.699 -0.311 -1.683 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.903 -0.334 -1.012 0.00 0.00 -0.313 N ATOM 10 H LIG 1 3.161 -1.159 -0.483 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.378 0.599 -2.445 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.896 0.723 -1.146 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 4.576 1.148 0.186 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 3.768 2.064 1.109 0.00 0.00 -0.038 A ATOM 15 C LIG 1 2.377 2.224 1.021 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.693 3.066 1.904 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.387 3.765 2.889 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.768 3.623 2.992 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.451 2.780 2.112 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 5.182 -0.066 0.897 0.00 0.00 -0.038 A ATOM 21 C LIG 1 4.482 -0.769 1.892 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.044 -1.894 2.500 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.309 -2.336 2.117 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.014 -1.655 1.127 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.455 -0.528 0.520 0.00 0.00 +0.004 A ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 -2.804 -0.269 -0.976 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -3.027 1.227 -1.315 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -2.283 1.662 -2.583 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -2.693 3.066 -3.041 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.150 3.976 -1.902 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.447 3.636 -0.596 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.727 2.198 -0.149 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -4.037 -1.948 0.344 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -3.570 -0.655 0.214 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.277 -0.191 1.066 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -4.045 -2.744 -0.597 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.635 -2.295 1.734 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -3.622 -2.093 2.858 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -6.317 -3.912 2.422 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -5.052 -3.716 1.731 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -5.152 -4.008 0.752 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 10