REMARK Name = BDB043890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.008 -1.075 -0.353 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.319 -0.852 0.587 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.408 -0.210 -1.350 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.222 -0.074 -2.395 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.662 0.600 -0.995 0.00 0.00 +0.082 C BRANCH 5 6 ATOM 6 C LIG 1 2.012 1.649 -2.079 0.00 0.00 +0.048 C BRANCH 6 7 ATOM 7 C LIG 1 2.900 1.189 -3.216 0.00 0.00 -0.047 A ATOM 8 C LIG 1 4.234 1.617 -3.288 0.00 0.00 +0.003 A ATOM 9 C LIG 1 5.069 1.179 -4.319 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.580 0.313 -5.294 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.252 -0.106 -5.245 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.415 0.334 -4.216 0.00 0.00 +0.003 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.840 -0.322 -0.595 0.00 0.00 +0.046 C BRANCH 13 14 ATOM 14 C LIG 1 3.949 0.418 0.166 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 3.397 0.872 1.406 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 4.048 1.463 1.824 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.217 -0.456 0.375 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 N LIG 1 6.287 0.319 0.996 0.00 0.00 -0.276 N ATOM 19 H LIG 1 6.092 1.056 1.659 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 7.610 0.030 0.842 0.00 0.00 +0.401 C ATOM 21 O LIG 1 8.065 -0.868 0.150 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 8.326 0.901 1.590 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 9.748 0.753 1.508 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 10.300 1.676 0.451 0.00 0.00 -0.010 A ATOM 25 C LIG 1 10.863 1.157 -0.724 0.00 0.00 +0.007 A ATOM 26 C LIG 1 11.385 2.012 -1.698 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.342 3.393 -1.510 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.762 3.924 -0.357 0.00 0.00 +0.000 A ATOM 29 C LIG 1 10.242 3.070 0.618 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 5.005 -1.821 1.073 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 4.352 -1.857 2.470 0.00 0.00 -0.015 C ATOM 32 C LIG 1 4.177 -3.320 2.901 0.00 0.00 +0.007 C ATOM 33 C LIG 1 5.158 -1.119 3.538 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 17 30 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.238 -1.835 -0.414 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -1.025 -3.284 0.077 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.875 -3.568 1.588 0.00 0.00 -0.015 C ATOM 37 C LIG 1 0.393 -2.975 2.200 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.866 -5.088 1.808 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 -2.390 -1.091 0.307 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -1.931 -0.640 1.592 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -2.674 -0.136 1.984 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -2.896 0.105 -0.511 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 -5.114 1.042 -0.878 0.00 0.00 -0.304 N ATOM 44 H LIG 1 -4.980 0.715 -1.829 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -4.212 0.588 0.060 0.00 0.00 +0.216 C ATOM 46 O LIG 1 -4.436 0.597 1.268 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 -6.495 1.276 -0.479 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 -7.226 -0.086 -0.484 0.00 0.00 +0.234 C ATOM 49 N LIG 1 -8.342 -0.134 0.324 0.00 0.00 -0.310 N ATOM 50 H LIG 1 -8.391 0.530 1.088 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -6.861 -1.034 -1.180 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -9.030 -1.391 0.517 0.00 0.00 +0.139 C BRANCH 52 53 ATOM 53 C LIG 1 -10.184 -1.224 1.469 0.00 0.00 -0.030 A ATOM 54 C LIG 1 -11.411 -0.716 1.021 0.00 0.00 +0.005 A ATOM 55 C LIG 1 -12.475 -0.547 1.907 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -12.317 -0.872 3.254 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -11.097 -1.362 3.713 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.033 -1.536 2.828 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 59 ATOM 59 C LIG 1 -7.218 2.239 -1.430 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -6.546 4.353 -0.165 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -6.599 3.648 -1.522 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -7.399 4.496 -2.514 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 47 59 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 26