REMARK Name = BDB050880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.900 0.621 -1.365 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.311 1.235 -1.160 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.562 1.588 -0.238 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.241 0.162 -2.457 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.311 1.417 -2.206 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -2.128 0.121 -2.435 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.870 -0.448 -1.202 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.443 -1.907 -0.936 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -3.467 -2.636 -0.073 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -4.797 -2.795 -0.833 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -5.096 -1.600 -1.765 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -4.404 -0.311 -1.327 0.00 0.00 +0.004 C BRANCH 10 13 ATOM 13 C LIG 1 -5.956 -3.107 0.100 0.00 0.00 -0.044 A ATOM 14 C LIG 1 -6.675 -4.302 -0.062 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.752 -4.609 0.773 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.127 -3.726 1.782 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.427 -2.535 1.954 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.350 -2.226 1.119 0.00 0.00 +0.004 A ENDBRANCH 10 13 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.116 2.738 -2.008 0.00 0.00 +0.163 C BRANCH 19 20 ATOM 20 O LIG 1 -3.010 2.954 -3.105 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -3.702 2.272 -3.083 0.00 0.00 +0.210 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -2.862 2.907 -0.655 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -1.984 2.612 0.433 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -2.543 2.461 1.216 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -3.432 4.335 -0.523 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 -4.248 4.674 0.744 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -5.280 3.607 1.104 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -3.375 5.022 1.950 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 5 19 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 1.803 0.492 -0.119 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 3.040 -0.166 -0.545 0.00 0.00 -0.303 N ATOM 31 H LIG 1 3.174 -0.242 -1.551 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.851 -0.853 0.323 0.00 0.00 +0.229 C ATOM 33 O LIG 1 3.628 -0.927 1.531 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 5.050 -1.531 -0.330 0.00 0.00 +0.202 C BRANCH 34 35 ATOM 35 N LIG 1 6.136 -1.629 0.671 0.00 0.00 -0.171 NA ATOM 36 H LIG 1 5.743 -1.896 1.580 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 7.330 -2.713 0.256 0.00 0.00 +0.098 S ATOM 38 O LIG 1 7.855 -2.355 -1.039 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 6.817 -4.032 0.533 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 8.469 -2.319 1.429 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 9.606 -3.293 1.529 0.00 0.00 +0.138 C ATOM 42 C LIG 1 10.887 -2.709 0.928 0.00 0.00 +0.177 C ATOM 43 O LIG 1 11.334 -1.522 1.599 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 10.261 -0.763 2.177 0.00 0.00 +0.177 C ATOM 45 C LIG 1 8.949 -0.898 1.400 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 46 ATOM 46 C LIG 1 2.068 1.835 0.586 0.00 0.00 +0.058 C BRANCH 46 48 ATOM 47 C LIG 1 2.109 4.023 -0.652 0.00 0.00 +0.004 C ATOM 48 C LIG 1 2.706 2.879 -0.295 0.00 0.00 -0.032 C ENDBRANCH 46 48 ENDBRANCH 29 46 ENDBRANCH 1 29 TORSDOF 18