REMARK Name = BDB021135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.532 2.308 1.097 0.00 0.00 -0.377 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.888 2.439 0.667 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 2.693 1.141 0.796 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 4.106 1.341 0.708 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 4.606 1.859 -0.530 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 4.309 0.996 -1.765 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 4.645 -0.380 -1.578 0.00 0.00 -0.377 OA BRANCH 7 8 ATOM 8 C LIG 1 5.916 -0.774 -2.087 0.00 0.00 +0.161 C BRANCH 8 9 ATOM 9 C LIG 1 7.046 -0.606 -1.079 0.00 0.00 +0.047 C BRANCH 9 10 ATOM 10 C LIG 1 6.741 -1.298 0.249 0.00 0.00 +0.106 C BRANCH 10 11 ATOM 11 N LIG 1 7.900 -1.302 1.123 0.00 0.00 -0.312 N ATOM 12 H LIG 1 8.086 -0.468 1.670 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 8.861 -2.292 1.044 0.00 0.00 +0.251 C ATOM 14 O LIG 1 8.790 -3.238 0.260 0.00 0.00 -0.272 OA BRANCH 13 15 ATOM 15 C LIG 1 10.031 -2.122 2.018 0.00 0.00 +0.324 C BRANCH 15 16 ATOM 16 O LIG 1 11.160 -1.487 1.434 0.00 0.00 -0.482 OA BRANCH 16 17 ATOM 17 C LIG 1 12.135 -2.267 0.890 0.00 0.00 +0.134 A ATOM 18 C LIG 1 13.359 -1.673 0.622 0.00 0.00 +0.091 A ATOM 19 C LIG 1 13.840 -0.299 0.824 0.00 0.00 +0.258 C ATOM 20 N LIG 1 15.152 -0.275 0.419 0.00 0.00 -0.222 N ATOM 21 C LIG 1 15.546 -1.482 -0.083 0.00 0.00 +0.255 C ATOM 22 O LIG 1 16.611 -1.798 -0.579 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 13.191 0.627 1.274 0.00 0.00 -0.269 OA ATOM 24 C LIG 1 14.410 -2.387 0.066 0.00 0.00 +0.053 A ATOM 25 C LIG 1 14.308 -3.723 -0.268 0.00 0.00 +0.014 A ATOM 26 C LIG 1 13.084 -4.342 -0.022 0.00 0.00 +0.004 A ATOM 27 C LIG 1 12.010 -3.622 0.549 0.00 0.00 +0.046 A BRANCH 20 28 ATOM 28 C LIG 1 15.931 0.951 0.348 0.00 0.00 +0.171 C ATOM 29 C LIG 1 15.931 1.475 -1.093 0.00 0.00 +0.240 C ATOM 30 O LIG 1 15.090 1.171 -1.937 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 16.917 2.388 -1.391 0.00 0.00 -0.255 N ATOM 32 H LIG 1 16.905 2.762 -2.332 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 17.986 2.759 -0.614 0.00 0.00 +0.219 C ATOM 34 O LIG 1 18.813 3.570 -1.024 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 18.050 2.175 0.780 0.00 0.00 +0.098 C ATOM 36 C LIG 1 17.368 0.815 0.847 0.00 0.00 +0.041 C ENDBRANCH 20 28 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 -0.326 1.565 0.227 0.00 0.00 +0.161 C BRANCH 37 38 ATOM 38 C LIG 1 -0.783 2.420 -0.955 0.00 0.00 +0.047 C BRANCH 38 39 ATOM 39 C LIG 1 -1.762 1.693 -1.868 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 -3.480 0.319 -0.738 0.00 0.00 +0.244 C ATOM 41 N LIG 1 -3.070 1.527 -1.266 0.00 0.00 -0.311 N ATOM 42 H LIG 1 -3.758 2.251 -1.434 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -2.764 -0.672 -0.667 0.00 0.00 -0.270 OA BRANCH 40 48 ATOM 44 C LIG 1 -6.872 1.261 0.669 0.00 0.00 +0.142 A ATOM 45 C LIG 1 -7.618 0.082 0.427 0.00 0.00 +0.075 A ATOM 46 C LIG 1 -6.955 -1.017 -0.128 0.00 0.00 +0.028 A ATOM 47 C LIG 1 -5.602 -0.934 -0.479 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -4.894 0.256 -0.287 0.00 0.00 +0.040 A ATOM 49 C LIG 1 -5.525 1.355 0.304 0.00 0.00 +0.060 A BRANCH 44 51 ATOM 50 C LIG 1 -6.842 3.124 2.123 0.00 0.00 +0.277 C ATOM 51 O LIG 1 -7.576 2.314 1.210 0.00 0.00 -0.493 OA ENDBRANCH 44 51 BRANCH 45 52 ATOM 52 N LIG 1 -8.973 0.070 0.816 0.00 0.00 -0.297 N ATOM 53 H LIG 1 -9.379 1.001 0.750 0.00 0.00 +0.154 HD BRANCH 52 54 ATOM 54 C LIG 1 -9.996 -0.868 0.791 0.00 0.00 +0.125 A ATOM 55 N LIG 1 -11.224 -0.360 0.563 0.00 0.00 -0.215 NA ATOM 56 C LIG 1 -12.315 -1.163 0.527 0.00 0.00 +0.146 A ATOM 57 N LIG 1 -13.603 -0.576 0.328 0.00 0.00 -0.299 N ATOM 58 C LIG 1 -14.477 -1.506 -0.436 0.00 0.00 +0.158 C ATOM 59 C LIG 1 -14.547 -2.904 0.234 0.00 0.00 +0.240 C ATOM 60 N LIG 1 -13.339 -3.392 0.721 0.00 0.00 -0.270 N ATOM 61 C LIG 1 -13.277 -4.747 1.243 0.00 0.00 +0.138 C ATOM 62 O LIG 1 -15.579 -3.579 0.243 0.00 0.00 -0.273 OA ATOM 63 C LIG 1 -15.912 -1.013 -0.623 0.00 0.00 +0.038 C ATOM 64 C LIG 1 -12.192 -2.550 0.748 0.00 0.00 +0.076 A ATOM 65 C LIG 1 -10.919 -3.064 1.017 0.00 0.00 +0.030 A ATOM 66 C LIG 1 -9.815 -2.216 1.036 0.00 0.00 +0.046 A BRANCH 57 67 ATOM 67 C LIG 1 -13.536 0.871 0.042 0.00 0.00 +0.076 C ATOM 68 C LIG 1 -14.736 1.684 0.563 0.00 0.00 +0.022 C ATOM 69 C LIG 1 -15.125 2.630 -0.574 0.00 0.00 +0.002 C ATOM 70 C LIG 1 -13.912 2.662 -1.495 0.00 0.00 +0.002 C ATOM 71 C LIG 1 -13.388 1.234 -1.437 0.00 0.00 +0.022 C ENDBRANCH 57 67 ENDBRANCH 52 54 ENDBRANCH 45 52 ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 23