REMARK Name = BDB042890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.681 -1.266 -1.294 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.748 -1.806 -0.564 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.771 -2.462 -1.171 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.754 -2.594 -2.510 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.708 -2.081 -3.180 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.668 -1.427 -2.638 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.473 0.727 -0.093 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.579 -0.447 -0.054 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.455 0.489 -0.587 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.494 -0.163 -1.584 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.614 -0.589 -0.750 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.597 0.054 0.564 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.465 1.085 0.475 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.633 1.341 -1.131 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.894 0.475 -0.396 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.421 0.103 -1.826 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.467 1.290 -2.798 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.772 -1.114 -2.483 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.427 -0.501 0.703 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.944 -0.737 0.777 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.764 0.552 0.932 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 8.218 0.381 1.075 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 8.583 -0.332 2.296 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 8.850 -0.188 -0.129 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 10.396 -0.190 -0.139 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 10.710 2.101 -0.722 0.00 0.00 +0.194 C ATOM 27 O LIG 1 11.009 1.057 0.192 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.733 -1.724 0.822 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.870 -2.135 1.470 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -5.873 -1.222 1.815 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -6.991 -1.642 2.542 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.101 -2.982 2.892 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.185 -3.398 3.557 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.107 -3.900 2.562 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -4.979 -3.475 1.856 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.726 0.209 1.500 0.00 0.00 +0.251 C ATOM 37 N LIG 1 -6.517 0.799 0.489 0.00 0.00 -0.292 N ATOM 38 O LIG 1 -4.918 0.830 2.193 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.479 2.284 0.468 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.725 2.965 -0.876 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.399 2.879 1.543 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.464 0.007 -0.347 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -8.931 0.314 -0.053 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -7.162 0.056 -1.847 0.00 0.00 +0.028 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15