REMARK Name = BDB034005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.278 -0.305 -0.373 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.562 -1.562 0.120 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.215 -2.081 0.517 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.130 0.415 -0.890 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.158 0.175 -0.071 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.613 -1.772 -0.929 0.00 0.00 +0.213 C ATOM 7 N LIG 1 2.096 -0.954 0.031 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.582 -1.073 0.915 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.449 -2.605 -0.577 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 2.451 -2.878 -3.183 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.140 -1.637 -2.361 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.560 1.327 -0.998 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.927 1.856 -0.699 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.187 2.911 0.631 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.863 2.991 0.239 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.103 2.206 -0.888 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.417 2.125 -1.387 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.446 2.835 -0.755 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.197 3.630 0.371 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.890 3.700 0.887 0.00 0.00 +0.021 A ATOM 21 N LIG 1 3.992 1.566 -1.414 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 8.352 4.373 1.026 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.839 3.625 2.271 0.00 0.00 +0.012 C ATOM 24 C LIG 1 8.015 5.829 1.363 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 -1.855 -2.243 -0.043 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -1.659 -3.773 0.129 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -1.415 -4.199 1.589 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.192 -5.707 1.703 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.348 -6.493 1.092 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.609 -6.076 -0.351 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.833 -4.569 -0.471 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.931 -1.642 0.892 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -3.401 -0.348 0.434 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -2.755 0.204 -0.132 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.441 0.297 1.062 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -5.061 -0.210 1.992 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.711 1.708 0.532 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -5.854 2.388 1.298 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -7.229 1.853 0.884 0.00 0.00 +0.085 C ATOM 40 N LIG 1 -7.471 1.879 -0.564 0.00 0.00 -0.305 NA ATOM 41 C LIG 1 -7.715 3.231 -1.064 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.399 1.192 -1.292 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -4.998 1.720 -0.974 0.00 0.00 +0.028 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11