REMARK Name = BDB044701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.934 -0.450 -0.474 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -1.228 -1.786 -0.665 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.595 -2.470 -0.271 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.799 0.423 -0.563 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.559 -0.131 -0.210 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 1.126 -0.840 1.028 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 0.450 -0.419 2.337 0.00 0.00 +0.003 C BRANCH 7 9 ATOM 8 C LIG 1 0.478 -0.631 4.848 0.00 0.00 +0.004 C ATOM 9 C LIG 1 1.162 -1.023 3.547 0.00 0.00 -0.003 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 0.713 1.288 -0.102 0.00 0.00 -0.355 OA BRANCH 10 11 ATOM 11 C LIG 1 1.998 1.790 -0.489 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 C LIG 1 2.928 2.002 0.730 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.302 1.852 0.536 0.00 0.00 -0.299 N ATOM 14 C LIG 1 4.926 1.499 -0.738 0.00 0.00 +0.110 C ATOM 15 C LIG 1 6.425 1.762 -0.747 0.00 0.00 +0.050 C ATOM 16 C LIG 1 7.143 1.028 0.391 0.00 0.00 +0.124 C ATOM 17 C LIG 1 6.290 0.944 1.666 0.00 0.00 +0.050 C ATOM 18 C LIG 1 5.194 2.001 1.688 0.00 0.00 +0.110 C ATOM 19 O LIG 1 2.465 2.300 1.833 0.00 0.00 -0.273 OA BRANCH 16 20 ATOM 20 O LIG 1 8.362 1.701 0.735 0.00 0.00 -0.351 OA BRANCH 20 21 ATOM 21 C LIG 1 9.451 1.401 -0.134 0.00 0.00 +0.322 C BRANCH 21 22 ATOM 22 O LIG 1 9.357 2.063 -1.388 0.00 0.00 -0.357 OA ATOM 23 C LIG 1 9.620 3.455 -1.269 0.00 0.00 +0.196 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 1.790 3.167 -1.147 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.370 3.044 -2.597 0.00 0.00 -0.044 A ATOM 26 C LIG 1 2.282 3.300 -3.629 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.894 3.167 -4.964 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.594 2.776 -5.279 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.322 2.522 -4.260 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.063 2.657 -2.925 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -2.602 -2.269 -0.856 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -2.611 -3.419 -1.895 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -1.894 -4.734 -1.513 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -1.163 -5.313 -2.740 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -0.460 -6.630 -2.416 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.428 -7.656 -1.839 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.180 -7.099 -0.635 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.882 -5.785 -0.971 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -3.277 -2.624 0.498 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 -2.385 -3.468 1.247 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -2.838 -3.708 2.075 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -3.615 -1.418 1.390 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 -4.627 -0.403 0.813 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 C LIG 1 -4.532 0.883 1.647 0.00 0.00 +0.217 C ATOM 45 N LIG 1 -3.363 1.579 1.428 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -2.744 1.278 0.671 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -5.387 1.248 2.446 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 -3.019 2.808 2.122 0.00 0.00 +0.125 C BRANCH 48 49 ATOM 49 C LIG 1 -3.404 4.091 1.332 0.00 0.00 +0.026 C ATOM 50 C LIG 1 -2.535 4.230 0.073 0.00 0.00 +0.029 C ATOM 51 C LIG 1 -3.201 5.317 2.232 0.00 0.00 +0.029 C BRANCH 49 52 ATOM 52 N LIG 1 -4.820 4.064 0.911 0.00 0.00 -0.324 NA ATOM 53 H LIG 1 -4.940 3.278 0.272 0.00 0.00 +0.119 HD ATOM 54 H LIG 1 -5.387 3.792 1.721 0.00 0.00 +0.119 HD ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 -6.060 -0.972 0.645 0.00 0.00 -0.005 C ATOM 56 C LIG 1 -6.684 -1.552 1.917 0.00 0.00 +0.008 C ATOM 57 C LIG 1 -7.007 0.053 0.011 0.00 0.00 +0.008 C ENDBRANCH 43 55 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 2 31 TORSDOF 24