REMARK Name = BDB020268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.135 -0.794 1.437 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.122 -1.838 1.143 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.130 -1.612 0.562 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.662 -2.487 -0.137 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.778 -3.075 0.701 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.536 -2.821 -0.615 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.405 -1.632 -0.553 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.446 -1.547 -1.473 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.808 -2.489 -2.171 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.896 -0.436 0.148 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.082 0.107 3.421 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.744 0.343 2.410 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.222 1.604 2.134 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.657 1.818 1.250 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 0.848 2.749 2.942 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.180 3.532 2.188 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -1.827 3.469 2.659 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.298 4.512 1.390 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -1.225 4.919 0.630 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.000 4.360 1.095 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.905 -0.289 0.802 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.364 -0.561 0.771 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.500 -1.430 0.241 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.966 -0.716 2.104 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -5.503 -0.740 1.956 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -6.061 -2.158 1.934 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -5.746 -2.904 3.233 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.438 -2.454 3.889 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -3.438 -1.959 2.851 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -1.561 0.799 -0.235 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -1.528 0.416 -1.737 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -2.886 0.034 -2.338 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -3.882 1.194 -2.356 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.233 2.547 -2.655 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -1.899 2.397 -3.370 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -0.897 1.566 -2.563 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 3.990 -0.269 -1.532 0.00 0.00 -0.409 OA BRANCH 37 38 ATOM 38 C LIG 1 5.203 -0.240 -2.236 0.00 0.00 +0.159 A ATOM 39 C LIG 1 6.387 -0.524 -1.543 0.00 0.00 +0.116 A ATOM 40 C LIG 1 7.586 -0.468 -2.279 0.00 0.00 +0.039 A ATOM 41 C LIG 1 8.787 -0.759 -1.613 0.00 0.00 +0.014 A ATOM 42 C LIG 1 8.771 -1.086 -0.264 0.00 0.00 +0.020 A ATOM 43 C LIG 1 7.550 -1.108 0.381 0.00 0.00 +0.111 A ATOM 44 C LIG 1 7.551 -0.123 -3.642 0.00 0.00 +0.133 A ATOM 45 F LIG 1 8.694 -0.065 -4.346 0.00 0.00 -0.205 F ATOM 46 C LIG 1 6.359 0.175 -4.295 0.00 0.00 +0.042 A ATOM 47 N LIG 1 6.374 -0.829 -0.224 0.00 0.00 -0.251 NA ATOM 48 C LIG 1 5.167 0.123 -3.586 0.00 0.00 +0.051 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10