REMARK Name = BDB043387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.231 -1.718 -0.882 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.440 -2.068 -0.323 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.419 -2.548 0.567 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.137 -1.241 -2.012 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.715 -2.124 -1.050 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.735 -3.269 -2.090 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.402 -4.673 -1.536 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.459 -5.726 -2.663 0.00 0.00 +0.003 C ATOM 9 C LIG 1 3.773 -6.497 -2.667 0.00 0.00 +0.000 C ATOM 10 C LIG 1 3.979 -7.260 -1.358 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.363 -6.563 -0.145 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.293 -5.054 -0.338 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 3.178 -0.780 -1.699 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 2.462 -0.492 -2.896 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.508 -0.628 -2.706 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.098 0.411 -0.738 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 4.066 1.576 -1.077 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 4.100 2.492 0.060 0.00 0.00 -0.278 N ATOM 19 H LIG 1 3.392 3.206 0.171 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 4.897 2.303 1.148 0.00 0.00 +0.401 C ATOM 21 O LIG 1 5.700 1.392 1.291 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 4.643 3.276 2.051 0.00 0.00 -0.449 OA BRANCH 22 23 ATOM 23 C LIG 1 5.470 3.238 3.224 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 5.360 4.580 3.967 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 5.852 5.747 3.205 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 7.303 5.712 3.011 0.00 0.00 +0.104 C ATOM 27 C LIG 1 5.471 6.991 3.874 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 3.742 2.306 -2.418 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.920 3.831 -2.369 0.00 0.00 +0.009 C ATOM 30 C LIG 1 4.635 1.776 -3.552 0.00 0.00 +0.009 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -1.004 -2.017 0.009 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.015 -0.971 -0.258 0.00 0.00 -0.295 NA ATOM 33 H LIG 1 -2.372 -1.132 -1.205 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.138 -0.989 0.712 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 C LIG 1 -4.487 -0.806 -0.039 0.00 0.00 +0.233 C ATOM 36 N LIG 1 -4.789 0.373 -0.710 0.00 0.00 -0.300 N ATOM 37 C LIG 1 -6.026 0.424 -1.486 0.00 0.00 +0.110 C ATOM 38 C LIG 1 -6.800 1.719 -1.252 0.00 0.00 +0.050 C ATOM 39 C LIG 1 -5.887 2.939 -1.066 0.00 0.00 +0.124 C ATOM 40 C LIG 1 -4.496 2.672 -1.634 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -3.859 1.483 -0.919 0.00 0.00 +0.110 C ATOM 42 O LIG 1 -5.267 -1.769 -0.060 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 O LIG 1 -6.412 4.099 -1.714 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 -7.585 4.614 -1.089 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 -7.998 5.824 -1.714 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 -7.107 6.896 -1.434 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 -2.878 -0.038 1.896 0.00 0.00 +0.063 C BRANCH 47 48 ATOM 48 C LIG 1 -4.047 0.223 2.820 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -4.296 1.529 3.272 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.349 1.790 4.152 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.162 0.749 4.594 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.926 -0.552 4.154 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.866 -0.816 3.284 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 54 ATOM 54 C LIG 1 -1.510 -3.434 -0.349 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 -1.033 -4.486 0.658 0.00 0.00 +0.002 C BRANCH 55 57 ATOM 56 C LIG 1 -2.832 -6.205 0.083 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -1.344 -5.922 0.226 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 31 54 ENDBRANCH 1 31 TORSDOF 25