REMARK Name = BDB034019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.916 -1.348 1.207 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.293 -0.753 1.528 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.678 -0.963 2.442 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.310 -1.469 0.049 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.754 -1.772 2.431 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.266 -4.129 1.954 0.00 0.00 +0.213 C ATOM 7 N LIG 1 2.690 -2.822 2.044 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.445 -2.528 1.427 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.173 -4.504 2.366 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 2.814 -6.479 1.228 0.00 0.00 +0.013 C ATOM 11 C LIG 1 3.291 -5.040 1.310 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.456 -0.555 3.045 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.408 0.107 2.090 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.135 1.716 1.560 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.554 1.636 0.588 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.139 0.380 0.742 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.321 0.094 0.033 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.883 1.064 -0.806 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.290 2.323 -0.957 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.109 2.618 -0.252 0.00 0.00 +0.021 A ATOM 21 N LIG 1 4.479 -0.482 1.603 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 6.932 3.348 -1.880 0.00 0.00 +0.013 C ATOM 23 C LIG 1 6.006 3.717 -3.041 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.372 4.598 -1.114 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.257 -0.394 0.477 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -2.068 -1.656 0.060 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -2.551 -1.588 -1.405 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.759 -2.484 -1.696 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.777 -3.721 -0.810 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.848 -3.358 0.674 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.229 -1.996 1.004 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.092 0.813 0.958 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -2.947 1.389 -0.061 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -2.527 1.611 -0.955 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.112 2.047 0.278 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -4.538 2.106 1.426 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.812 2.691 -0.914 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -5.242 1.627 -1.940 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -6.645 1.871 -2.496 0.00 0.00 +0.081 C ATOM 40 N LIG 1 -6.843 3.276 -2.837 0.00 0.00 -0.316 NA ATOM 41 H LIG 1 -6.161 3.552 -3.543 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -6.720 4.157 -1.671 0.00 0.00 +0.081 C ATOM 43 C LIG 1 -6.009 3.535 -0.469 0.00 0.00 +0.028 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11