REMARK Name = BDB055241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 1.032 -1.117 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.851 -1.158 -0.865 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.597 -1.302 -1.839 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.316 -0.083 -0.197 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.329 0.011 1.032 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.345 -2.354 -0.186 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.426 -3.038 -1.059 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 1.887 -3.264 -2.373 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 2.562 -3.738 -2.891 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.697 -2.192 -1.250 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 4.451 -1.724 0.013 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 5.891 0.167 0.589 0.00 0.00 -0.304 N ATOM 13 H LIG 1 5.705 -0.099 1.549 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 5.511 -0.699 -0.413 0.00 0.00 +0.217 C ATOM 15 O LIG 1 6.009 -0.667 -1.536 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 6.966 1.142 0.379 0.00 0.00 +0.161 C BRANCH 16 17 ATOM 17 C LIG 1 8.272 0.339 0.559 0.00 0.00 +0.231 C ATOM 18 O LIG 1 8.827 0.155 1.638 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 8.719 -0.282 -0.576 0.00 0.00 -0.328 N ATOM 20 H LIG 1 8.036 -0.482 -1.306 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 9.463 -0.956 -0.452 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 6.863 2.323 1.376 0.00 0.00 +0.015 C ATOM 23 C LIG 1 7.997 3.329 1.125 0.00 0.00 +0.010 C BRANCH 22 25 ATOM 24 C LIG 1 5.280 4.136 2.281 0.00 0.00 +0.004 C ATOM 25 C LIG 1 5.483 3.014 1.272 0.00 0.00 +0.002 C ENDBRANCH 22 25 ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 26 ATOM 26 C LIG 1 5.130 -2.824 0.877 0.00 0.00 -0.005 C ATOM 27 C LIG 1 4.173 -3.434 1.905 0.00 0.00 +0.008 C ATOM 28 C LIG 1 5.804 -3.927 0.057 0.00 0.00 +0.008 C ENDBRANCH 11 26 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 0.179 -3.273 0.255 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -0.727 -3.853 -0.853 0.00 0.00 -0.015 C ATOM 31 C LIG 1 -2.187 -3.865 -0.384 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -0.323 -5.283 -1.221 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 33 ATOM 33 N LIG 1 -1.568 1.436 -0.701 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -1.659 2.195 -0.034 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.632 0.594 -0.931 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -2.490 -0.470 -1.541 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.015 1.061 -0.431 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 N LIG 1 -4.958 0.009 -0.821 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -4.563 -0.898 -1.051 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -6.308 0.245 -0.957 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -6.800 1.362 -0.797 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -7.109 -0.987 -1.423 0.00 0.00 +0.162 C ATOM 43 N LIG 1 -8.533 -0.853 -1.135 0.00 0.00 -0.290 N ATOM 44 C LIG 1 -8.996 -0.935 0.157 0.00 0.00 +0.213 C ATOM 45 O LIG 1 -8.251 -1.186 1.104 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -10.473 -0.726 0.359 0.00 0.00 +0.109 C ATOM 47 C LIG 1 -9.319 -0.789 -2.350 0.00 0.00 +0.108 C ATOM 48 C LIG 1 -8.439 -1.488 -3.373 0.00 0.00 +0.021 C ATOM 49 C LIG 1 -7.028 -1.095 -2.951 0.00 0.00 +0.033 C ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 -4.053 1.292 1.091 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -3.789 2.731 1.477 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -2.655 3.083 2.219 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -2.410 4.421 2.535 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -3.300 5.413 2.130 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -4.445 5.070 1.417 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.691 3.736 1.095 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 35 37 ENDBRANCH 1 33 BRANCH 1 57 ATOM 57 C LIG 1 0.771 2.197 -1.194 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C LIG 1 0.890 3.056 0.028 0.00 0.00 +0.038 A ATOM 59 N LIG 1 1.158 2.578 1.289 0.00 0.00 -0.348 N ATOM 60 H LIG 1 1.226 1.602 1.563 0.00 0.00 +0.166 HD ATOM 61 C LIG 1 1.244 3.647 2.132 0.00 0.00 +0.196 A ATOM 62 N LIG 1 1.039 4.776 1.497 0.00 0.00 -0.244 NA ATOM 63 C LIG 1 0.815 4.424 0.192 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 22