REMARK Name = BDB043947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.857 0.737 0.391 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.584 0.702 0.699 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.420 0.030 0.422 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.445 -0.845 -0.096 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.596 1.833 1.186 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.873 -0.072 0.380 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.928 0.927 0.176 0.00 0.00 -0.288 N ATOM 8 H LIG 1 4.016 1.561 0.959 0.00 0.00 +0.151 HD ATOM 9 C LIG 1 3.982 1.602 -1.018 0.00 0.00 +0.303 C ATOM 10 N LIG 1 5.005 2.521 -1.117 0.00 0.00 -0.281 N ATOM 11 C LIG 1 6.133 2.637 -0.184 0.00 0.00 +0.137 C ATOM 12 C LIG 1 6.843 3.985 -0.344 0.00 0.00 +0.179 C ATOM 13 O LIG 1 7.341 4.223 -1.666 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 6.619 3.534 -2.697 0.00 0.00 +0.179 C ATOM 15 C LIG 1 5.146 3.293 -2.354 0.00 0.00 +0.137 C ATOM 16 O LIG 1 3.166 1.403 -1.918 0.00 0.00 -0.253 OA ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.182 -1.021 1.546 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 6.600 -3.546 0.738 0.00 0.00 +0.120 A ATOM 19 C LIG 1 6.755 -2.363 1.459 0.00 0.00 +0.046 A ATOM 20 C LIG 1 5.646 -1.552 1.726 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.370 -1.913 1.277 0.00 0.00 -0.045 A ATOM 22 C LIG 1 4.219 -3.103 0.556 0.00 0.00 +0.007 A ATOM 23 C LIG 1 5.327 -3.912 0.294 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 8.926 -4.023 0.713 0.00 0.00 +0.277 C ATOM 25 O LIG 1 7.597 -4.422 0.408 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 21 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -2.011 -0.269 0.548 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -3.237 0.306 0.841 0.00 0.00 -0.308 N ATOM 28 H LIG 1 -3.185 1.207 1.303 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -1.861 -1.487 0.445 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.357 -0.537 1.262 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -4.168 -1.044 2.736 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -2.939 -0.530 3.289 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 -2.627 -1.157 3.969 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -4.207 -2.588 2.877 0.00 0.00 +0.169 C BRANCH 34 35 ATOM 35 O LIG 1 -3.142 -3.232 2.171 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -2.616 -2.569 1.666 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -5.548 -3.188 2.425 0.00 0.00 +0.215 C BRANCH 37 38 ATOM 38 N LIG 1 -5.720 -4.532 3.003 0.00 0.00 -0.107 NA ATOM 39 N LIG 1 -5.242 -5.476 2.345 0.00 0.00 -0.167 NA ATOM 40 N LIG 1 -4.836 -6.360 1.747 0.00 0.00 +0.068 NA ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 41 ATOM 41 C LIG 1 -5.694 0.228 1.122 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -6.238 0.329 -0.323 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -5.285 1.078 -1.273 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -6.019 1.653 -2.478 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -7.059 2.690 -2.057 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -7.639 2.433 -0.664 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -7.656 0.947 -0.327 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 48 ATOM 48 C LIG 1 -1.015 1.604 -0.876 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.696 0.877 -2.143 0.00 0.00 +0.038 A ATOM 50 N LIG 1 0.540 0.926 -2.749 0.00 0.00 -0.348 N ATOM 51 H LIG 1 1.382 1.388 -2.412 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.484 0.130 -3.860 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.708 -0.398 -4.017 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -1.448 0.057 -2.957 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18