REMARK Name = BDB043800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.262 1.040 1.598 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.533 0.060 -0.239 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.770 0.444 -0.788 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.426 0.144 1.137 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.152 -0.488 1.902 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.497 -0.820 -0.897 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 1.893 -2.247 -0.947 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.814 -3.358 -1.495 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.078 -4.717 -1.504 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.359 -5.537 -0.249 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.849 -5.847 -0.087 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.759 -4.821 -0.764 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.147 -3.425 -0.723 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.895 -0.291 -2.303 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 4.123 2.125 -0.403 0.00 0.00 -0.261 N ATOM 16 C LIG 1 2.957 2.692 -0.867 0.00 0.00 +0.404 C ATOM 17 O LIG 1 2.292 3.558 -0.326 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 2.611 2.127 -2.065 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 3.566 1.097 -2.380 0.00 0.00 +0.225 C ATOM 20 C LIG 1 4.723 1.333 -1.435 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 5.775 3.827 0.295 0.00 0.00 +0.028 C ATOM 22 C LIG 1 4.863 2.680 0.729 0.00 0.00 +0.073 C ATOM 23 C LIG 1 5.653 1.605 1.472 0.00 0.00 +0.028 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 24 ATOM 24 O LIG 1 1.732 -0.275 -3.151 0.00 0.00 -0.386 OA ATOM 25 H LIG 1 1.351 0.624 -3.080 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -0.960 0.296 1.244 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -0.980 -0.690 1.478 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.151 0.945 1.001 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.234 2.170 0.933 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.377 0.021 0.859 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -4.575 0.842 0.836 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -4.485 1.828 0.617 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -5.812 0.359 1.113 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -6.046 -0.801 1.413 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.715 1.354 0.981 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.132 1.097 1.163 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -8.651 0.099 0.121 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.811 2.454 0.921 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.437 0.645 2.594 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -3.270 -0.949 -0.334 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -3.115 -0.308 -1.695 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.198 0.331 -2.314 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.054 0.914 -3.574 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -2.830 0.853 -4.236 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.751 0.202 -3.642 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -1.890 -0.372 -2.377 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.295 1.332 3.105 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.497 2.089 3.553 0.00 0.00 +0.038 A ATOM 49 N LIG 1 2.642 1.468 3.992 0.00 0.00 -0.348 N ATOM 50 H LIG 1 2.812 0.469 3.996 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 3.523 2.440 4.367 0.00 0.00 +0.196 A ATOM 52 N LIG 1 3.030 3.640 4.164 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 1.772 3.436 3.653 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17