REMARK Name = BDB044232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.863 -1.455 -0.192 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.594 -1.647 -0.102 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.425 -2.584 -0.451 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.505 -0.842 0.175 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.631 0.299 0.619 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.986 -1.239 0.155 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.792 -2.521 0.481 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.265 -2.309 0.878 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.411 -1.390 2.106 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.684 -1.646 2.920 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.818 -2.170 2.050 0.00 0.00 +0.000 C ATOM 12 C LIG 1 7.452 -3.498 1.385 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.951 -3.660 1.129 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.581 -0.445 -1.051 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 3.611 -1.260 -2.234 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 2.932 -1.952 -2.140 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.858 0.888 -1.364 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 2.778 1.707 -0.199 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 1.986 1.401 0.299 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 3.581 1.678 -2.471 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 1.502 2.971 -3.215 0.00 0.00 +0.007 C ATOM 22 C LIG 1 2.965 3.062 -2.777 0.00 0.00 -0.015 C ATOM 23 C LIG 1 3.785 3.763 -3.863 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.887 -0.797 0.610 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -2.012 0.212 0.487 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.813 -1.473 1.361 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -2.796 -2.698 1.482 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.874 -0.602 2.063 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -4.801 0.028 1.110 0.00 0.00 -0.288 N ATOM 30 H LIG 1 -5.724 0.147 1.497 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -4.441 1.046 0.269 0.00 0.00 +0.303 C ATOM 32 N LIG 1 -5.477 1.571 -0.479 0.00 0.00 -0.281 N ATOM 33 C LIG 1 -5.184 2.616 -1.468 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -5.758 2.234 -2.836 0.00 0.00 +0.179 C ATOM 35 O LIG 1 -7.176 2.007 -2.833 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.724 1.752 -1.534 0.00 0.00 +0.179 C ATOM 37 C LIG 1 -6.790 0.931 -0.639 0.00 0.00 +0.137 C ATOM 38 O LIG 1 -3.280 1.436 0.172 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -3.236 0.369 3.075 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -4.271 1.090 3.910 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -4.899 0.441 4.982 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -5.886 1.095 5.721 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.252 2.401 5.398 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.626 3.058 4.341 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.641 2.406 3.599 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -1.173 -1.254 -1.687 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.285 -2.033 -2.597 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.482 -1.450 -3.580 0.00 0.00 -0.348 N ATOM 49 H LIG 1 0.544 -0.464 -3.797 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.216 -2.442 -4.166 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.948 -3.614 -3.637 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.032 -3.383 -2.713 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17