REMARK Name = BDB044714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.513 -0.584 -0.169 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.442 -1.484 0.271 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.403 -1.789 1.235 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.413 0.033 -1.229 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.698 -1.724 -0.455 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.611 -3.061 -1.227 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.496 -3.148 -2.298 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.321 -4.602 -2.782 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.462 -5.078 -3.679 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.670 -4.140 -4.863 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.873 -2.697 -4.410 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.740 -2.221 -3.503 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.887 -1.742 0.560 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.833 -0.561 1.368 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.734 -0.227 1.535 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.296 -1.956 -0.039 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.740 -0.950 -1.123 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.833 0.491 -0.620 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.535 0.674 0.554 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.152 -0.060 0.869 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.339 1.421 -1.250 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.794 2.008 1.061 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 -6.920 2.731 0.312 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 -8.286 2.003 0.316 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -8.849 1.738 1.722 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -9.315 3.013 2.421 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -10.332 3.773 1.576 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -9.813 4.053 0.168 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -9.320 2.780 -0.521 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -6.064 -1.333 -1.853 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -5.771 -2.264 -3.035 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -7.140 -1.978 -0.971 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 1.738 -0.454 0.785 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 2.949 -0.319 -0.045 0.00 0.00 -0.295 NA ATOM 35 H LIG 1 2.931 -0.997 -0.814 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 4.260 -0.386 0.633 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 5.331 -0.324 -0.497 0.00 0.00 +0.233 C ATOM 38 N LIG 1 6.275 0.699 -0.479 0.00 0.00 -0.300 N ATOM 39 C LIG 1 6.252 1.817 0.463 0.00 0.00 +0.110 C ATOM 40 C LIG 1 7.444 2.755 0.303 0.00 0.00 +0.050 C ATOM 41 C LIG 1 8.727 1.938 0.165 0.00 0.00 +0.124 C ATOM 42 C LIG 1 8.659 0.994 -1.045 0.00 0.00 +0.050 C ATOM 43 C LIG 1 7.239 0.786 -1.567 0.00 0.00 +0.110 C ATOM 44 O LIG 1 5.336 -1.198 -1.375 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 O LIG 1 9.823 2.849 0.040 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 11.083 2.235 0.302 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 12.151 3.164 0.158 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 12.276 3.620 -1.180 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 4.512 -1.672 1.452 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 5.822 -1.626 2.212 0.00 0.00 -0.045 A ATOM 51 C LIG 1 5.899 -0.981 3.454 0.00 0.00 +0.004 A ATOM 52 C LIG 1 7.116 -0.902 4.134 0.00 0.00 +0.000 A ATOM 53 C LIG 1 8.266 -1.460 3.574 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.199 -2.104 2.340 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.983 -2.189 1.661 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 56 ATOM 56 C LIG 1 1.560 0.748 1.730 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.347 0.619 2.659 0.00 0.00 +0.002 C BRANCH 57 59 ATOM 58 C LIG 1 0.184 3.095 3.257 0.00 0.00 +0.004 C ATOM 59 C LIG 1 0.320 1.669 3.772 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 24