REMARK Name = BDB044554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.330 -2.739 1.028 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.735 -2.218 0.173 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.204 -2.876 -0.447 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.167 -0.918 0.178 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.684 -0.049 0.904 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.325 -0.602 -0.796 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -2.666 0.810 -0.584 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.015 1.334 -0.003 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.934 1.284 -0.818 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.798 0.590 -1.360 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.184 2.756 -0.427 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.564 3.074 -0.776 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.199 2.306 -0.965 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.017 4.333 -0.978 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.338 5.340 -0.863 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.324 4.280 -1.317 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.069 5.491 -1.602 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.489 5.006 -1.925 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.132 6.411 -0.377 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.507 6.211 -2.834 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.852 3.073 1.044 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -4.550 2.201 2.065 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.871 1.138 2.679 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.522 0.323 3.607 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.854 0.564 3.935 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.534 1.625 3.342 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.887 2.439 2.412 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.927 -0.859 -2.255 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -2.212 -2.256 -2.695 0.00 0.00 +0.061 A ATOM 30 N LIG 1 -1.424 -3.310 -2.282 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -1.932 -4.372 -2.868 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.036 -4.059 -3.610 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -3.590 -4.708 -4.154 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -3.217 -2.710 -3.522 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -0.245 -3.500 2.244 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.852 -4.901 2.016 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -1.110 -5.589 3.367 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.558 -7.044 3.189 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.364 -7.280 1.913 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.109 -6.026 1.480 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -2.148 -4.870 1.183 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 42 ATOM 42 C LIG 1 1.360 -3.558 0.198 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 0.697 -4.465 -0.699 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 0.199 -3.927 -1.348 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.287 -2.661 -0.629 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 4.253 -1.273 -0.500 0.00 0.00 -0.304 N ATOM 47 H LIG 1 4.061 -1.042 -1.471 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.380 -2.050 0.220 0.00 0.00 +0.216 C ATOM 49 O LIG 1 3.493 -2.241 1.426 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 5.388 -0.596 0.117 0.00 0.00 +0.159 C BRANCH 50 51 ATOM 51 C LIG 1 5.828 0.568 -0.794 0.00 0.00 +0.234 C ATOM 52 N LIG 1 6.701 1.462 -0.209 0.00 0.00 -0.302 N ATOM 53 H LIG 1 7.240 1.127 0.583 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 5.431 0.680 -1.955 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 7.346 2.500 -1.012 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 8.659 1.896 -1.535 0.00 0.00 +0.231 C ATOM 57 O LIG 1 9.355 1.129 -0.873 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 9.056 2.313 -2.776 0.00 0.00 -0.328 N ATOM 59 H LIG 1 9.861 1.821 -3.148 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 8.349 2.567 -3.454 0.00 0.00 +0.145 HD ENDBRANCH 55 56 BRANCH 55 61 ATOM 61 C LIG 1 7.686 3.751 -0.192 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 6.468 4.571 0.161 0.00 0.00 -0.045 A ATOM 63 C LIG 1 5.714 4.271 1.304 0.00 0.00 +0.004 A ATOM 64 C LIG 1 4.581 5.021 1.623 0.00 0.00 +0.000 A ATOM 65 C LIG 1 4.190 6.075 0.801 0.00 0.00 +0.000 A ATOM 66 C LIG 1 4.932 6.381 -0.339 0.00 0.00 +0.000 A ATOM 67 C LIG 1 6.064 5.631 -0.661 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 55 61 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 68 ATOM 68 C LIG 1 6.548 -1.554 0.452 0.00 0.00 +0.034 C BRANCH 68 70 ATOM 69 C LIG 1 6.590 -2.914 -1.732 0.00 0.00 +0.007 C ATOM 70 C LIG 1 7.390 -2.075 -0.735 0.00 0.00 -0.015 C ATOM 71 C LIG 1 8.565 -2.902 -0.202 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 50 68 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 25