REMARK Name = BDB048041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.246 -0.696 1.639 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -2.252 -0.865 1.681 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -2.241 -0.282 0.853 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -1.052 -1.473 1.989 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -0.999 -2.559 2.578 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -3.497 -1.602 1.888 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -4.586 -3.698 1.195 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -5.216 -3.549 1.976 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -3.641 -2.756 0.865 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -3.008 -2.800 -0.190 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -4.944 -4.769 0.267 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -5.824 -4.212 -0.849 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -6.675 -3.340 -0.693 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -6.289 -4.342 -3.146 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -5.568 -4.854 -2.024 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -5.723 -5.865 0.999 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -6.749 -5.309 1.830 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -7.377 -4.828 1.256 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 19 ATOM 19 C UNK A 1 -4.731 -0.680 1.815 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -4.897 0.032 0.463 0.00 0.00 +0.004 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.330 0.505 0.195 0.00 0.00 +0.019 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.817 1.600 1.145 0.00 0.00 +0.108 C BRANCH 22 23 ATOM 23 N UNK A 1 -8.204 1.985 0.834 0.00 0.00 -0.298 N ATOM 24 C UNK A 1 -9.299 1.410 1.484 0.00 0.00 +0.213 C ATOM 25 O UNK A 1 -10.474 1.666 1.222 0.00 0.00 -0.276 OA ATOM 26 C UNK A 1 -9.007 0.419 2.587 0.00 0.00 +0.109 C BRANCH 23 27 ATOM 27 C UNK A 1 -8.362 2.977 -0.247 0.00 0.00 +0.079 C ATOM 28 C UNK A 1 -8.847 4.383 0.199 0.00 0.00 +0.010 C ATOM 29 C UNK A 1 -10.331 4.415 -0.174 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 -10.084 3.964 -1.611 0.00 0.00 -0.009 C ATOM 31 C UNK A 1 -9.102 5.048 -2.102 0.00 0.00 +0.004 C ATOM 32 C UNK A 1 -8.300 5.396 -0.832 0.00 0.00 +0.005 C ATOM 33 C UNK A 1 -9.325 2.636 -1.405 0.00 0.00 +0.026 C ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 34 ATOM 34 N UNK A 1 1.339 -1.662 1.588 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 1.081 -2.647 1.605 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 2.662 -1.300 1.669 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 3.040 -0.144 1.845 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C UNK A 1 3.650 -2.473 1.540 0.00 0.00 +0.156 C ATOM 39 C UNK A 1 3.877 -3.112 2.903 0.00 0.00 +0.038 C BRANCH 38 40 ATOM 40 N UNK A 1 4.896 -1.950 0.988 0.00 0.00 -0.303 N ATOM 41 H UNK A 1 5.220 -1.084 1.410 0.00 0.00 +0.149 HD ATOM 42 C UNK A 1 5.120 -2.000 -0.377 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 4.478 -2.719 -1.138 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C UNK A 1 6.372 -1.235 -0.841 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 N UNK A 1 6.654 -0.078 0.014 0.00 0.00 -0.302 N ATOM 46 H UNK A 1 7.528 -0.062 0.531 0.00 0.00 +0.150 HD ATOM 47 C UNK A 0 6.088 1.154 -0.273 0.00 0.00 +0.231 C ATOM 48 O UNK A 0 5.166 1.308 -1.064 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C UNK A 0 6.747 2.301 0.480 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 N UNK A 0 8.164 2.338 0.137 0.00 0.00 -0.303 N ATOM 51 H UNK A 0 8.444 1.942 -0.754 0.00 0.00 +0.150 HD ATOM 52 C UNK A 0 9.079 2.993 0.931 0.00 0.00 +0.244 C ATOM 53 O UNK A 0 8.805 3.415 2.048 0.00 0.00 -0.270 OA BRANCH 52 54 ATOM 54 C UNK A 0 10.451 3.154 0.379 0.00 0.00 +0.037 A ATOM 55 C UNK A 0 10.694 3.228 -0.999 0.00 0.00 +0.013 A ATOM 56 C UNK A 0 11.995 3.418 -1.474 0.00 0.00 +0.001 A ATOM 57 C UNK A 0 13.056 3.554 -0.574 0.00 0.00 +0.000 A ATOM 58 C UNK A 0 12.823 3.489 0.798 0.00 0.00 +0.001 A ATOM 59 C UNK A 0 11.522 3.300 1.277 0.00 0.00 +0.013 A ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 60 ATOM 60 C UNK A 1 7.560 -2.213 -0.861 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C UNK A 1 8.852 -1.569 -1.326 0.00 0.00 -0.045 A ATOM 62 C UNK A 1 8.979 -1.096 -2.637 0.00 0.00 +0.004 A ATOM 63 C UNK A 1 10.166 -0.486 -3.054 0.00 0.00 +0.000 A ATOM 64 C UNK A 1 11.229 -0.343 -2.165 0.00 0.00 +0.000 A ATOM 65 C UNK A 1 11.113 -0.812 -0.859 0.00 0.00 +0.000 A ATOM 66 C UNK A 1 9.934 -1.429 -0.442 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 44 60 ENDBRANCH 42 44 ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 34 BRANCH 1 67 ATOM 67 C UNK A 1 0.178 0.187 0.377 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 C UNK A 1 -0.172 -0.524 -0.949 0.00 0.00 -0.015 C ATOM 69 C UNK A 1 -0.730 0.497 -1.947 0.00 0.00 +0.007 C ATOM 70 C UNK A 1 1.028 -1.235 -1.580 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 1 67 TORSDOF 26