REMARK Name = BDB020407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.295 -0.838 -0.568 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.871 0.474 -1.080 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.593 0.962 -0.364 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.549 -0.077 -0.240 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.487 0.169 0.645 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.513 1.226 1.289 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.870 -1.354 -0.885 0.00 0.00 +0.127 C ATOM 8 C LIG 1 2.248 -1.862 -0.424 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 7.479 -0.493 0.832 0.00 0.00 +0.037 C ATOM 10 C LIG 1 6.811 -1.169 -0.360 0.00 0.00 +0.152 C ATOM 11 C LIG 1 6.277 -2.558 -0.013 0.00 0.00 +0.231 C ATOM 12 O LIG 1 4.866 -2.376 0.072 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 4.619 -1.139 -0.431 0.00 0.00 +0.282 C ATOM 14 N LIG 1 5.622 -0.380 -0.729 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 6.572 -3.640 -1.031 0.00 0.00 -0.005 A ATOM 16 C LIG 1 6.193 -3.512 -2.378 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.444 -4.539 -3.289 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.082 -5.705 -2.869 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.471 -5.844 -1.539 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.217 -4.821 -0.625 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 1.039 2.135 -1.187 0.00 0.00 +0.235 C ATOM 22 N LIG 1 1.077 3.355 -0.537 0.00 0.00 -0.309 N ATOM 23 H LIG 1 1.053 3.321 0.478 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.614 1.998 -2.333 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 0.456 4.511 -1.139 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 1.087 5.734 -0.558 0.00 0.00 +0.008 A ATOM 27 S LIG 1 0.458 6.455 0.860 0.00 0.00 -0.087 S ATOM 28 C LIG 1 1.655 7.687 0.871 0.00 0.00 +0.074 A ATOM 29 C LIG 1 2.514 7.544 -0.204 0.00 0.00 +0.021 A ATOM 30 C LIG 1 2.188 6.424 -1.022 0.00 0.00 +0.013 A BRANCH 28 31 ATOM 31 C LIG 1 1.639 8.673 1.941 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.804 8.741 2.840 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 2.657 9.593 1.932 0.00 0.00 -0.325 N ATOM 34 H LIG 1 2.674 10.257 2.692 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 3.394 9.613 1.246 0.00 0.00 +0.145 HD ENDBRANCH 28 31 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 36 ATOM 36 C LIG 1 -1.652 -0.845 0.813 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 -1.107 -2.104 1.385 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -0.610 -1.869 2.247 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -2.102 -3.147 1.673 0.00 0.00 +0.054 C ATOM 40 C LIG 1 -1.368 -4.465 2.008 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -1.275 -4.716 3.508 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -2.674 -4.849 4.149 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.713 -3.938 3.459 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.064 -2.724 2.799 0.00 0.00 +0.019 C BRANCH 42 45 ATOM 45 C LIG 1 -2.554 -4.609 5.668 0.00 0.00 +0.081 C BRANCH 45 46 ATOM 46 N LIG 1 -3.769 -4.924 6.412 0.00 0.00 -0.330 NA ATOM 47 H LIG 1 -4.076 -5.873 6.195 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 -4.529 -4.300 6.141 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -2.471 -1.012 -0.485 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -2.888 0.298 -1.168 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 -3.760 1.205 -0.292 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -4.114 2.525 -0.991 0.00 0.00 +0.084 C BRANCH 52 53 ATOM 53 N LIG 1 -4.929 2.340 -2.198 0.00 0.00 -0.302 NA ATOM 54 C LIG 1 -4.923 3.531 -3.043 0.00 0.00 +0.084 C ATOM 55 C LIG 1 -5.573 3.230 -4.397 0.00 0.00 +0.015 C ATOM 56 C LIG 1 -6.867 2.421 -4.283 0.00 0.00 +0.002 C ATOM 57 C LIG 1 -7.373 2.380 -2.849 0.00 0.00 +0.015 C ATOM 58 C LIG 1 -6.290 1.868 -1.889 0.00 0.00 +0.084 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 5 36 TORSDOF 16