REMARK Name = BDB020801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.950 0.281 0.801 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.127 -0.346 1.790 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -0.932 0.377 2.285 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -1.486 -0.402 3.258 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -0.879 -1.566 3.296 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -1.269 1.653 1.830 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -0.509 2.240 0.948 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.135 -1.534 2.365 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 0.575 1.537 0.459 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 N LIG 1 4.513 -1.316 -1.023 0.00 0.00 -0.177 NA ATOM 11 C LIG 1 3.363 -1.047 -1.930 0.00 0.00 +0.114 C ATOM 12 C LIG 1 2.442 -0.015 -1.271 0.00 0.00 +0.052 C ATOM 13 C LIG 1 2.115 -0.363 0.168 0.00 0.00 -0.037 C ATOM 14 C LIG 1 2.872 -1.278 0.806 0.00 0.00 -0.006 C ATOM 15 C LIG 1 4.061 -1.987 0.221 0.00 0.00 +0.136 C BRANCH 10 17 ATOM 16 C LIG 1 7.164 -1.748 -0.648 0.00 0.00 +0.215 C ATOM 17 S LIG 1 5.836 -2.056 -1.795 0.00 0.00 +0.029 S ATOM 18 O LIG 1 5.583 -3.479 -1.845 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 6.122 -1.306 -2.999 0.00 0.00 -0.158 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 -2.383 2.309 2.307 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.333 3.276 1.979 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.729 1.811 2.023 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 C LIG 1 -4.052 1.886 0.559 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.018 0.782 -0.288 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.643 -0.630 -0.027 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -4.149 -1.269 -1.320 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -4.209 -0.256 -2.349 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -4.296 0.917 -1.645 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -4.610 2.132 -2.220 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -4.655 3.251 -1.390 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -4.379 3.120 -0.023 0.00 0.00 +0.129 A ATOM 32 F LIG 1 -4.417 4.218 0.746 0.00 0.00 -0.205 F ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 5