REMARK Name = BDB037583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 -0.110 1.180 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.279 -0.411 0.358 0.00 0.00 +0.030 A ATOM 3 C LIG 1 1.054 0.251 0.181 0.00 0.00 +0.057 C ATOM 4 C LIG 1 2.074 -0.861 -0.245 0.00 0.00 +0.167 C ATOM 5 C LIG 1 1.528 -1.878 -1.300 0.00 0.00 +0.239 C ATOM 6 N LIG 1 0.181 -2.184 -1.243 0.00 0.00 -0.269 N ATOM 7 H LIG 1 -0.134 -2.934 -1.844 0.00 0.00 +0.156 HD ATOM 8 O LIG 1 2.253 -2.531 -2.053 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.635 -1.521 -0.364 0.00 0.00 +0.128 A ATOM 10 N LIG 1 -1.932 -1.794 -0.042 0.00 0.00 -0.246 N ATOM 11 N LIG 1 -2.407 -0.971 0.919 0.00 0.00 -0.164 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -2.831 2.569 3.524 0.00 0.00 +0.180 C ATOM 13 N LIG 1 -2.722 1.454 2.571 0.00 0.00 -0.277 N ATOM 14 C LIG 1 -1.478 0.967 2.192 0.00 0.00 +0.268 C ATOM 15 O LIG 1 -0.450 1.452 2.672 0.00 0.00 -0.268 OA ATOM 16 C LIG 1 -4.003 1.148 2.006 0.00 0.00 +0.081 C ATOM 17 C LIG 1 -4.961 2.244 2.393 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -4.638 1.992 0.945 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -4.189 3.245 3.212 0.00 0.00 +0.043 C BRANCH 12 21 ATOM 20 N LIG 1 -2.772 1.725 6.024 0.00 0.00 -0.195 NA ATOM 21 C LIG 1 -2.788 2.086 4.920 0.00 0.00 +0.085 C ENDBRANCH 12 21 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 C LIG 1 -2.800 -2.830 -0.594 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -3.491 -3.666 0.496 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -4.921 -3.191 0.702 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -5.710 -3.325 -0.481 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.021 -3.120 -1.713 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.808 -2.217 -1.577 0.00 0.00 +0.055 C ENDBRANCH 10 22 BRANCH 4 28 ATOM 28 N LIG 1 3.456 -0.431 -0.482 0.00 0.00 -0.299 N ATOM 29 H LIG 1 4.076 -0.429 0.315 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.862 0.192 -1.641 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.133 0.420 -2.597 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.281 0.638 -1.677 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.300 -0.082 -1.039 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.630 0.373 -1.086 0.00 0.00 +0.056 A ATOM 35 C LIG 1 7.924 1.546 -1.798 0.00 0.00 +0.012 A ATOM 36 C LIG 1 6.912 2.253 -2.450 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.595 1.798 -2.394 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.727 -0.415 -0.414 0.00 0.00 +0.417 C ATOM 39 F LIG 1 9.178 -1.440 -1.186 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.323 -0.978 0.759 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.821 0.336 -0.107 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 4 28 BRANCH 3 42 ATOM 42 C LIG 1 1.067 1.476 -0.718 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.339 1.530 -2.042 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.120 2.399 -0.905 0.00 0.00 +0.004 C ENDBRANCH 3 42 TORSDOF 7