REMARK Name = BDB044092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 -2.070 0.724 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.468 -1.700 -0.498 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.149 -1.387 -0.282 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.716 -0.603 -0.771 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 4.023 -2.655 0.053 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.233 -0.781 -1.466 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 6.572 0.062 -1.397 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.656 -0.924 -1.120 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.881 -1.688 -0.485 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 6.289 1.058 -2.058 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 8.807 2.095 -0.064 0.00 0.00 +0.237 C ATOM 12 N LIG 1 8.844 0.986 -0.882 0.00 0.00 -0.288 N ATOM 13 C LIG 1 7.971 -0.192 -0.798 0.00 0.00 +0.162 C ATOM 14 C LIG 1 8.719 -1.277 -1.582 0.00 0.00 +0.033 C ATOM 15 C LIG 1 9.557 -0.476 -2.573 0.00 0.00 +0.021 C ATOM 16 C LIG 1 9.968 0.743 -1.765 0.00 0.00 +0.109 C ATOM 17 O LIG 1 9.726 2.922 -0.051 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 7.569 2.314 0.829 0.00 0.00 +0.165 C BRANCH 18 21 ATOM 19 C LIG 1 9.071 2.206 4.300 0.00 0.00 +0.109 C ATOM 20 C LIG 1 8.317 1.717 3.095 0.00 0.00 +0.211 C ATOM 21 N LIG 1 8.065 2.698 2.158 0.00 0.00 -0.304 N ATOM 22 H LIG 1 8.729 3.469 2.149 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 7.967 0.549 2.965 0.00 0.00 -0.276 OA ENDBRANCH 18 21 BRANCH 18 24 ATOM 24 C LIG 1 6.699 3.422 0.214 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 5.281 3.317 0.666 0.00 0.00 +0.038 A ATOM 26 N LIG 1 4.883 3.491 1.969 0.00 0.00 -0.348 N ATOM 27 H LIG 1 5.482 3.707 2.755 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 3.536 3.261 2.017 0.00 0.00 +0.196 A ATOM 29 N LIG 1 3.050 2.979 0.830 0.00 0.00 -0.244 NA ATOM 30 C LIG 1 4.125 3.019 -0.020 0.00 0.00 +0.133 A ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 31 ATOM 31 C LIG 1 3.984 -1.167 -2.932 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 2.658 -0.674 -3.460 0.00 0.00 -0.045 A ATOM 33 C LIG 1 2.439 0.697 -3.653 0.00 0.00 +0.004 A ATOM 34 C LIG 1 1.200 1.162 -4.098 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.172 0.259 -4.361 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.385 -1.106 -4.189 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.622 -1.573 -3.743 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 38 ATOM 38 C LIG 1 -0.039 -2.342 0.095 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -0.492 -3.636 0.253 0.00 0.00 -0.308 N ATOM 40 H LIG 1 0.136 -4.324 0.654 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -0.687 -1.471 -0.480 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 -1.735 -4.129 -0.356 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 C LIG 1 -1.510 -5.551 -0.931 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -0.682 -5.665 -2.230 0.00 0.00 -0.015 C ATOM 45 C LIG 1 0.770 -5.221 -2.076 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -1.351 -4.941 -3.397 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 42 43 BRANCH 42 47 ATOM 47 C LIG 1 -2.868 -4.178 0.706 0.00 0.00 +0.143 C BRANCH 47 48 ATOM 48 O LIG 1 -2.381 -4.864 1.874 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 -1.631 -4.338 2.200 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -3.412 -2.816 1.135 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 C LIG 1 -4.335 -2.208 0.101 0.00 0.00 +0.216 C ATOM 52 N LIG 1 -5.050 -1.145 0.596 0.00 0.00 -0.304 N ATOM 53 H LIG 1 -4.800 -0.754 1.502 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -4.445 -2.624 -1.048 0.00 0.00 -0.276 OA BRANCH 52 55 ATOM 55 C LIG 1 -5.945 -0.325 -0.214 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C LIG 1 -6.245 0.958 0.595 0.00 0.00 +0.234 C ATOM 57 N LIG 1 -7.054 1.879 -0.019 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -7.507 1.665 -0.905 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -5.761 1.154 1.712 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 -7.484 3.108 0.650 0.00 0.00 +0.163 C BRANCH 60 61 ATOM 61 C LIG 1 -8.865 3.455 0.066 0.00 0.00 +0.231 C ATOM 62 O LIG 1 -9.279 2.976 -0.988 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 -9.632 4.329 0.777 0.00 0.00 -0.328 N ATOM 64 H LIG 1 -9.259 4.878 1.541 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 -10.514 4.617 0.370 0.00 0.00 +0.145 HD ENDBRANCH 60 61 BRANCH 60 66 ATOM 66 C LIG 1 -6.466 4.235 0.419 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 -6.647 5.420 1.335 0.00 0.00 -0.045 A ATOM 68 C LIG 1 -6.308 5.322 2.691 0.00 0.00 +0.004 A ATOM 69 C LIG 1 -6.494 6.408 3.547 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -7.024 7.601 3.055 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -7.358 7.712 1.706 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -7.165 6.629 0.847 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 60 66 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 73 ATOM 73 C LIG 1 -7.216 -1.063 -0.677 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -8.279 -1.379 0.398 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -9.525 -1.965 -0.279 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -7.783 -2.346 1.469 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 55 73 ENDBRANCH 52 55 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 42 47 ENDBRANCH 39 42 ENDBRANCH 1 38 BRANCH 1 77 ATOM 77 C LIG 1 1.193 -1.229 2.017 0.00 0.00 +0.012 C ATOM 78 C LIG 1 2.545 -0.750 2.566 0.00 0.00 +0.009 C ATOM 79 C LIG 1 0.464 -2.019 3.110 0.00 0.00 +0.009 C ENDBRANCH 1 77 TORSDOF 27