REMARK Name = BDB033271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.575 -0.446 0.604 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 2.206 0.979 0.493 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.722 1.161 0.179 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.118 0.633 1.356 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.652 1.721 2.313 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.897 1.693 1.594 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.604 0.414 0.995 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.563 -0.529 2.091 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.480 -1.283 1.131 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.456 2.794 0.902 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.608 2.654 0.131 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.040 3.776 -0.546 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.451 4.982 -0.452 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.381 5.029 0.352 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.858 4.000 1.036 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.307 1.492 -0.041 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.977 0.960 1.042 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.313 -0.402 0.975 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.979 -1.037 2.027 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.348 -0.287 3.133 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.997 -0.879 4.144 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.061 1.072 3.207 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.378 1.701 2.162 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.917 -1.215 -0.186 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.805 -1.330 -1.268 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -3.819 -1.764 -0.118 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.389 -2.128 -2.407 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -4.882 -3.541 -2.252 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -6.192 -3.295 -2.925 0.00 0.00 +0.024 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.068 -0.559 -1.379 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.324 -0.005 -2.784 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.271 -1.363 -0.885 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.817 -0.631 1.377 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.840 -0.149 -0.147 0.00 0.00 +0.103 C ATOM 35 C LIG 1 7.396 0.374 1.228 0.00 0.00 +0.180 C ATOM 36 O LIG 1 6.179 -0.244 1.654 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.081 0.018 0.765 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.399 -0.547 -0.625 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.705 0.033 -1.159 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 9.023 0.582 -0.659 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 8.955 1.597 -0.571 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 10.541 0.102 -0.159 0.00 0.00 +0.095 S ATOM 43 O LIG 1 10.433 -0.620 1.081 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 11.379 1.263 -0.319 0.00 0.00 -0.141 OA BRANCH 42 46 ATOM 45 C LIG 1 10.244 -2.221 -1.504 0.00 0.00 +0.129 C ATOM 46 N LIG 1 10.923 -0.939 -1.392 0.00 0.00 -0.183 NA ATOM 47 H LIG 1 11.111 -0.445 -2.261 0.00 0.00 +0.149 HD ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11