REMARK Name = BDB044711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.259 -1.796 -0.048 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.797 -2.477 -0.614 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.082 -3.358 -0.203 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.587 -0.685 -0.471 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.669 -1.870 -1.636 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.424 -2.977 -2.399 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.532 -4.050 -3.062 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.510 -3.442 -4.042 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.052 -4.405 -5.141 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.142 -5.858 -4.699 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.576 -6.251 -4.345 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.404 -5.096 -3.772 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.616 -0.824 -0.943 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.873 0.333 -0.535 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.912 0.134 -0.622 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.787 -0.339 -1.809 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.828 0.628 -1.180 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.494 2.115 -1.335 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -3.271 2.521 -0.879 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -2.594 1.796 -0.630 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.312 2.899 -1.814 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.773 3.867 -1.101 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -3.368 4.896 -0.126 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 N LIG 1 -3.007 4.577 1.269 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -3.207 3.583 1.404 0.00 0.00 +0.122 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.805 5.345 2.229 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 -3.520 6.852 2.230 0.00 0.00 +0.171 C BRANCH 27 28 ATOM 28 O LIG 1 -4.256 7.495 3.269 0.00 0.00 -0.394 OA ATOM 29 H LIG 1 -3.948 7.128 4.118 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -5.352 0.228 0.225 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -6.818 0.661 0.392 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -4.561 0.780 1.416 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 0.897 -2.471 1.194 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 2.361 -2.247 1.245 0.00 0.00 -0.295 NA ATOM 35 H LIG 1 2.772 -2.547 0.350 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 2.808 -0.840 1.462 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 3.820 -0.447 0.345 0.00 0.00 +0.233 C ATOM 38 N LIG 1 4.148 0.892 0.164 0.00 0.00 -0.300 N ATOM 39 C LIG 1 5.293 1.224 -0.685 0.00 0.00 +0.110 C ATOM 40 C LIG 1 4.930 2.245 -1.756 0.00 0.00 +0.050 C ATOM 41 C LIG 1 4.285 3.484 -1.128 0.00 0.00 +0.124 C ATOM 42 C LIG 1 3.072 3.065 -0.295 0.00 0.00 +0.050 C ATOM 43 C LIG 1 3.458 2.036 0.762 0.00 0.00 +0.110 C ATOM 44 O LIG 1 4.322 -1.333 -0.361 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 O LIG 1 3.823 4.365 -2.155 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 4.812 5.304 -2.564 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 4.441 5.975 -3.765 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 3.222 6.685 -3.620 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 3.402 -0.612 2.873 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 4.616 -1.365 3.377 0.00 0.00 -0.045 A ATOM 51 C LIG 1 5.104 -1.016 4.652 0.00 0.00 +0.004 A ATOM 52 C LIG 1 6.219 -1.655 5.205 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.858 -2.663 4.494 0.00 0.00 +0.000 A ATOM 54 C LIG 1 6.393 -3.024 3.230 0.00 0.00 +0.000 A ATOM 55 C LIG 1 5.282 -2.378 2.674 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 0.190 -2.007 2.485 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -1.150 -2.695 2.792 0.00 0.00 +0.002 C BRANCH 57 59 ATOM 58 C LIG 1 -0.254 -5.064 3.201 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -1.026 -3.884 3.756 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 27