REMARK Name = BDB020256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.112 -1.629 -1.264 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.018 -0.675 -1.574 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.945 -0.432 -0.588 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.842 -0.905 0.547 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.542 0.481 -2.309 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.620 1.212 -1.473 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.634 0.295 -0.917 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.907 0.729 -0.569 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.700 0.041 0.064 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.154 -0.980 -0.343 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.748 -3.987 -1.689 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.705 -3.065 -0.872 0.00 0.00 +0.235 C ATOM 13 N LIG 1 0.262 -3.247 0.417 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -0.143 -2.413 0.850 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.355 -4.500 0.781 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.754 -4.433 2.220 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -2.381 -4.090 2.643 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.029 -4.155 4.316 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.705 -4.443 4.553 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.035 -4.598 3.345 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.192 0.402 -0.994 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.077 0.596 0.177 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.876 -0.153 0.848 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.928 1.890 0.855 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -1.604 2.056 1.607 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -1.484 3.429 2.279 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -2.825 4.122 2.515 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.912 3.126 2.891 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -4.113 2.037 1.831 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.971 -0.284 -2.139 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -3.251 -1.805 -2.021 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.038 -2.191 -0.755 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -4.720 -3.544 -0.908 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.762 -3.521 -2.022 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.440 -2.514 -3.128 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.938 -2.328 -3.305 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.169 2.017 -1.028 0.00 0.00 -0.411 OA BRANCH 37 38 ATOM 38 C LIG 1 5.494 2.434 -0.853 0.00 0.00 +0.134 A ATOM 39 C LIG 1 5.774 3.391 0.123 0.00 0.00 +0.056 A ATOM 40 C LIG 1 7.090 3.867 0.266 0.00 0.00 +0.004 A ATOM 41 C LIG 1 8.110 3.382 -0.585 0.00 0.00 -0.015 A ATOM 42 C LIG 1 9.414 3.870 -0.425 0.00 0.00 +0.028 A ATOM 43 C LIG 1 9.657 4.815 0.562 0.00 0.00 +0.111 A ATOM 44 N LIG 1 8.708 5.304 1.390 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 7.793 2.429 -1.571 0.00 0.00 +0.012 A ATOM 46 C LIG 1 7.453 4.819 1.225 0.00 0.00 +0.119 A ATOM 47 C LIG 1 6.484 1.960 -1.712 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10