REMARK Name = BDB033947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.238 2.794 0.338 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.512 5.126 0.767 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.486 4.237 0.454 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.461 4.525 0.481 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.686 4.793 0.879 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 1.126 7.515 1.281 0.00 0.00 +0.013 C ATOM 7 C LIG 1 0.009 6.545 0.939 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.621 2.114 0.444 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.598 0.744 0.574 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -0.714 0.285 0.347 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.667 2.769 0.424 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.806 -0.068 0.405 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -2.674 -1.356 1.241 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.929 -2.194 1.284 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.046 -1.762 2.011 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.211 -2.530 2.041 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.270 -3.737 1.347 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.163 -4.178 0.624 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.997 -3.412 0.593 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -3.060 -0.386 -1.097 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -3.002 0.791 -1.974 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -3.490 1.566 -1.516 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -3.509 0.596 -2.836 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.457 2.449 -0.989 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.300 1.209 -0.880 0.00 0.00 +0.082 A ATOM 26 S LIG 1 2.862 1.160 -1.590 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.066 -0.459 -1.042 0.00 0.00 +0.039 A ATOM 28 C LIG 1 1.919 -0.853 -0.356 0.00 0.00 +0.078 A ATOM 29 C LIG 1 1.866 -2.152 0.183 0.00 0.00 +0.029 A ATOM 30 C LIG 1 2.955 -3.018 0.022 0.00 0.00 +0.006 A ATOM 31 C LIG 1 4.105 -2.616 -0.668 0.00 0.00 -0.044 A ATOM 32 C LIG 1 4.165 -1.319 -1.210 0.00 0.00 +0.021 A ATOM 33 N LIG 1 0.917 0.103 -0.273 0.00 0.00 -0.244 NA BRANCH 31 34 ATOM 34 C LIG 1 5.267 -3.586 -0.817 0.00 0.00 +0.013 C ATOM 35 C LIG 1 5.550 -3.907 -2.287 0.00 0.00 +0.012 C ATOM 36 C LIG 1 6.526 -3.064 -0.119 0.00 0.00 +0.012 C ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11