REMARK Name = BDB044197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 -1.221 -1.078 0.00 0.00 +0.180 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.891 -0.375 -0.502 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.851 0.033 -1.427 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.677 -0.834 -0.003 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.438 -0.912 1.201 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.851 0.250 0.420 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.386 1.712 0.670 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.166 2.446 1.785 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.197 3.057 2.814 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.939 3.823 3.908 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.852 4.895 3.323 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.812 4.310 2.293 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.065 3.550 1.199 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.303 0.181 -0.113 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.409 0.717 -1.439 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.943 0.113 -2.037 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.006 -1.194 -0.001 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.375 -1.046 -0.405 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.414 -0.269 -0.996 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.410 -2.430 -0.696 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.530 -2.144 -3.008 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.255 -2.470 -2.232 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.774 -3.867 -2.654 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 1.712 -1.102 -0.527 0.00 0.00 -0.301 N ATOM 25 H LIG 1 1.934 -1.736 0.236 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.325 0.135 -0.482 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.813 1.134 -0.989 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.688 0.172 0.246 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.353 1.412 -0.145 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.847 2.279 -0.011 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.195 1.453 -1.215 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.661 0.475 -1.777 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.413 2.746 -1.541 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.279 3.097 -2.651 0.00 0.00 +0.107 C ATOM 35 C LIG 1 5.712 2.587 -3.980 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.714 2.612 -2.416 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.279 4.634 -2.673 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.514 0.125 1.772 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.400 -1.277 2.326 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.481 -2.166 2.244 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.368 -3.467 2.736 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.176 -3.892 3.319 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.100 -3.013 3.417 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.214 -1.710 2.931 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.074 -2.599 -1.669 0.00 0.00 +0.175 C BRANCH 45 46 ATOM 46 N LIG 1 0.137 -3.678 -0.704 0.00 0.00 -0.269 N ATOM 47 N LIG 1 -0.975 -4.050 -0.048 0.00 0.00 -0.180 NA ATOM 48 C LIG 1 -0.560 -5.043 0.742 0.00 0.00 +0.134 A ATOM 49 C LIG 1 0.806 -5.328 0.567 0.00 0.00 +0.041 A ATOM 50 C LIG 1 1.229 -4.435 -0.389 0.00 0.00 +0.108 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19