REMARK Name = BDB049476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.206 0.507 1.126 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -3.916 1.033 0.479 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -4.134 1.734 -0.875 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -5.217 2.810 -0.908 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -5.400 3.520 0.425 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -6.059 4.895 0.259 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -6.758 5.100 1.596 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -7.308 3.709 1.901 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -6.296 2.799 1.329 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -6.188 1.506 1.778 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -7.003 1.087 2.614 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -8.685 3.468 1.229 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -9.202 2.216 1.454 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -8.646 1.575 2.014 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -9.255 4.313 0.546 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -10.403 1.703 0.813 0.00 0.00 +0.134 C BRANCH 16 17 ATOM 17 C LIG 1 -11.249 0.979 1.858 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -10.716 -0.049 2.660 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -11.513 -0.709 3.598 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -12.852 -0.353 3.748 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -13.396 0.664 2.965 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -12.601 1.325 2.025 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 C LIG 1 -10.050 0.885 -0.439 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -10.581 -0.392 -0.694 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -10.262 -1.087 -1.865 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.414 -0.521 -2.811 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.894 0.751 -2.595 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.218 1.448 -1.428 0.00 0.00 +0.006 A ENDBRANCH 16 23 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 1 30 ATOM 29 C LIG 1 -5.973 -1.749 0.443 0.00 0.00 +0.231 C ATOM 30 N LIG 1 -5.969 -0.377 0.243 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -6.730 0.015 -0.299 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -5.260 -2.296 1.279 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -6.918 -2.515 -0.509 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 N LIG 1 -6.462 -2.377 -1.915 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -6.376 -1.386 -2.132 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -5.183 -3.027 -2.183 0.00 0.00 +0.101 C ENDBRANCH 33 34 BRANCH 33 38 ATOM 37 C LIG 1 -8.156 -4.715 -0.885 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -7.132 -3.966 -0.045 0.00 0.00 +0.025 C ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 1 30 BRANCH 2 39 ATOM 39 C LIG 1 -2.911 -0.128 0.304 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 -1.596 0.335 -0.110 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -1.112 0.982 0.499 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -0.817 -0.432 -0.959 0.00 0.00 +0.213 C ATOM 43 O LIG 1 -1.233 -1.426 -1.548 0.00 0.00 -0.276 OA BRANCH 42 44 ATOM 44 C LIG 1 0.591 0.110 -1.125 0.00 0.00 +0.096 C BRANCH 44 45 ATOM 45 C LIG 1 1.559 -0.894 -1.749 0.00 0.00 +0.009 C BRANCH 45 46 ATOM 46 C LIG 1 1.862 -2.125 -0.882 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 2.430 -1.836 0.511 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 3.704 -0.986 0.546 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 4.882 -1.632 -0.186 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 6.154 -0.796 -0.028 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 7.337 -1.326 -0.845 0.00 0.00 +0.002 C BRANCH 51 52 ATOM 52 C LIG 1 7.793 -2.750 -0.511 0.00 0.00 +0.019 C BRANCH 52 53 ATOM 53 C LIG 1 8.300 -2.947 0.918 0.00 0.00 +0.104 C BRANCH 53 54 ATOM 54 N LIG 1 9.599 -2.341 1.131 0.00 0.00 -0.314 N ATOM 55 H LIG 1 10.415 -2.822 0.778 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 9.775 -1.180 1.863 0.00 0.00 +0.227 C ATOM 57 O LIG 1 8.840 -0.538 2.336 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 11.248 -0.768 2.015 0.00 0.00 +0.181 C BRANCH 58 59 ATOM 59 N LIG 1 11.566 0.467 1.270 0.00 0.00 -0.283 NA BRANCH 59 60 ATOM 60 C LIG 1 12.921 0.947 1.611 0.00 0.00 +0.140 C BRANCH 60 61 ATOM 61 C LIG 1 14.097 0.216 0.972 0.00 0.00 +0.055 A ATOM 62 N LIG 1 14.324 -1.075 1.331 0.00 0.00 -0.259 NA ATOM 63 C LIG 1 15.368 -1.710 0.754 0.00 0.00 +0.111 A ATOM 64 C LIG 1 16.203 -1.127 -0.182 0.00 0.00 +0.020 A ATOM 65 C LIG 1 15.960 0.191 -0.546 0.00 0.00 +0.003 A ATOM 66 C LIG 1 14.897 0.875 0.038 0.00 0.00 +0.024 A ENDBRANCH 60 61 ENDBRANCH 59 60 BRANCH 59 67 ATOM 67 C LIG 1 11.341 0.319 -0.181 0.00 0.00 +0.140 C BRANCH 67 68 ATOM 68 C LIG 1 11.615 1.544 -1.053 0.00 0.00 +0.055 A ATOM 69 N LIG 1 11.387 2.781 -0.541 0.00 0.00 -0.259 NA ATOM 70 C LIG 1 11.588 3.845 -1.348 0.00 0.00 +0.111 A ATOM 71 C LIG 1 12.012 3.746 -2.660 0.00 0.00 +0.020 A ATOM 72 C LIG 1 12.238 2.478 -3.180 0.00 0.00 +0.003 A ATOM 73 C LIG 1 12.031 1.362 -2.373 0.00 0.00 +0.024 A ENDBRANCH 67 68 ENDBRANCH 59 67 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 27