REMARK Name = BDB020272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 1.032 1.948 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.153 0.115 1.473 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.210 0.675 0.744 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.223 1.874 0.446 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.415 -1.156 0.990 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.399 -0.878 -0.173 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.417 0.105 0.236 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.736 -0.244 0.502 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.527 0.507 1.063 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.887 1.367 0.798 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.366 2.150 4.028 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.468 2.235 2.804 0.00 0.00 +0.235 C ATOM 13 N LIG 1 0.119 3.373 2.111 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -0.299 3.179 1.200 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.489 4.472 2.825 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.606 5.634 1.894 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -2.006 5.827 0.921 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -1.402 7.269 0.228 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.159 7.599 0.719 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.302 6.653 1.680 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.399 -0.256 0.359 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.392 0.513 -0.427 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.230 1.512 -0.253 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.350 0.255 -1.871 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.566 0.920 -2.526 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -4.681 0.562 -4.011 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.352 0.166 -4.653 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.187 0.943 -4.060 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -2.054 0.742 -2.546 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.067 -0.773 1.649 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -4.256 -1.731 1.427 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -3.849 -2.989 0.636 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -4.742 -4.204 0.902 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.151 -3.800 1.310 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.150 -2.966 2.591 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.884 -2.123 2.772 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.038 -1.528 0.064 0.00 0.00 -0.411 OA BRANCH 37 38 ATOM 38 C LIG 1 5.353 -1.933 0.322 0.00 0.00 +0.137 A ATOM 39 C LIG 1 6.355 -1.718 -0.635 0.00 0.00 +0.001 A ATOM 40 C LIG 1 6.074 -0.957 -1.907 0.00 0.00 +0.054 C ATOM 41 C LIG 1 7.200 -1.095 -2.938 0.00 0.00 +0.086 C ATOM 42 N LIG 1 8.521 -0.905 -2.328 0.00 0.00 -0.312 NA ATOM 43 H LIG 1 8.520 -0.023 -1.812 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 8.774 -1.985 -1.364 0.00 0.00 +0.116 C ATOM 45 C LIG 1 7.659 -2.173 -0.360 0.00 0.00 -0.027 A ATOM 46 C LIG 1 7.912 -2.865 0.836 0.00 0.00 +0.005 A ATOM 47 C LIG 1 6.892 -3.088 1.764 0.00 0.00 +0.004 A ATOM 48 C LIG 1 5.605 -2.625 1.506 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10