REMARK Name = BDB033026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.174 -1.899 1.606 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.595 -1.909 1.773 0.00 0.00 -0.376 OA BRANCH 2 3 ATOM 3 C LIG 1 -2.015 -0.896 2.698 0.00 0.00 +0.178 C BRANCH 3 4 ATOM 4 C LIG 1 -3.534 -0.976 2.864 0.00 0.00 +0.132 C BRANCH 4 5 ATOM 5 N LIG 1 -4.244 -0.580 1.660 0.00 0.00 -0.312 N ATOM 6 H LIG 1 -4.262 -1.253 0.903 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -4.428 0.759 1.354 0.00 0.00 +0.227 C ATOM 8 O LIG 1 -4.061 1.656 2.110 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 -5.128 0.973 -0.001 0.00 0.00 +0.180 C BRANCH 9 10 ATOM 10 N LIG 1 -5.681 2.333 -0.167 0.00 0.00 -0.291 NA ATOM 11 C LIG 1 -6.661 2.665 0.896 0.00 0.00 +0.104 C ATOM 12 C LIG 1 -7.753 3.657 0.443 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -8.558 3.086 -0.657 0.00 0.00 -0.326 N ATOM 14 C LIG 1 -7.786 2.267 -1.625 0.00 0.00 +0.120 C ATOM 15 C LIG 1 -6.263 2.523 -1.515 0.00 0.00 +0.104 C BRANCH 13 16 ATOM 16 C LIG 1 -9.837 2.588 -0.396 0.00 0.00 +0.048 A ATOM 17 C LIG 1 -10.308 2.201 0.857 0.00 0.00 +0.136 A ATOM 18 N LIG 1 -11.547 1.705 1.120 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -12.416 1.589 0.096 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -12.048 1.952 -1.191 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -10.760 2.444 -1.433 0.00 0.00 +0.028 A BRANCH 19 22 ATOM 22 N LIG 1 -13.654 1.085 0.446 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -13.713 0.868 1.428 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 -14.852 0.894 -0.212 0.00 0.00 +0.222 A ATOM 25 N LIG 1 -15.841 0.378 0.530 0.00 0.00 -0.196 NA ATOM 26 C LIG 1 -17.050 0.176 -0.033 0.00 0.00 +0.149 A ATOM 27 C LIG 1 -17.319 0.501 -1.352 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -18.655 0.299 -1.944 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -19.595 -0.303 -1.185 0.00 0.00 +0.085 A ATOM 30 C LIG 1 -19.321 -0.707 0.227 0.00 0.00 +0.264 A ATOM 31 O LIG 1 -20.209 -1.276 0.861 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -18.882 0.798 -3.350 0.00 0.00 +0.045 C ATOM 33 C LIG 1 -16.233 1.012 -2.036 0.00 0.00 +0.126 A ATOM 34 N LIG 1 -18.077 -0.405 0.763 0.00 0.00 -0.289 N ATOM 35 N LIG 1 -15.014 1.212 -1.499 0.00 0.00 -0.222 NA BRANCH 34 36 ATOM 36 C LIG 1 -17.799 -0.812 2.147 0.00 0.00 +0.092 C ATOM 37 C LIG 1 -16.825 -1.994 2.278 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -16.202 -1.798 3.652 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -16.033 -0.290 3.756 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -17.283 0.289 3.095 0.00 0.00 +0.025 C ENDBRANCH 34 36 BRANCH 29 41 ATOM 41 C LIG 1 -20.949 -0.585 -1.753 0.00 0.00 +0.166 C ATOM 42 O LIG 1 -21.069 -1.173 -2.830 0.00 0.00 -0.292 OA ATOM 43 C LIG 1 -22.153 -0.120 -0.975 0.00 0.00 +0.092 C ENDBRANCH 29 41 ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 0.227 -3.045 0.678 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 1.630 -3.096 0.420 0.00 0.00 -0.375 OA BRANCH 45 46 ATOM 46 C LIG 1 2.387 -3.621 1.516 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 3.852 -3.771 1.103 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 4.474 -2.482 1.053 0.00 0.00 -0.375 OA BRANCH 48 49 ATOM 49 C LIG 1 5.880 -2.551 0.813 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 6.221 -2.765 -0.662 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 7.634 -2.932 -0.780 0.00 0.00 -0.375 OA BRANCH 51 52 ATOM 52 C LIG 1 8.071 -3.236 -2.104 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 C LIG 1 7.991 -2.052 -3.076 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 O LIG 1 8.558 -0.827 -2.609 0.00 0.00 -0.375 OA BRANCH 54 55 ATOM 55 C LIG 1 9.891 -0.889 -2.109 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 C LIG 1 10.939 -1.241 -3.166 0.00 0.00 +0.188 C BRANCH 56 57 ATOM 57 O LIG 1 12.225 -1.267 -2.549 0.00 0.00 -0.376 OA BRANCH 57 58 ATOM 58 C LIG 1 13.286 -1.629 -3.436 0.00 0.00 +0.178 C BRANCH 58 59 ATOM 59 C LIG 1 13.758 -0.459 -4.308 0.00 0.00 +0.129 C BRANCH 59 60 ATOM 60 N LIG 1 14.103 0.723 -3.516 0.00 0.00 -0.342 N ATOM 61 H LIG 1 13.289 1.065 -3.004 0.00 0.00 +0.146 HD BRANCH 60 66 ATOM 62 C LIG 1 16.426 1.903 -0.874 0.00 0.00 +0.047 A ATOM 63 C LIG 1 17.504 1.012 -1.041 0.00 0.00 +0.058 A ATOM 64 C LIG 1 17.482 0.068 -2.076 0.00 0.00 +0.017 A ATOM 65 C LIG 1 16.365 -0.037 -2.907 0.00 0.00 +0.024 A ATOM 66 C LIG 1 15.239 0.761 -2.703 0.00 0.00 +0.029 A ATOM 67 C LIG 1 15.311 1.756 -1.710 0.00 0.00 +0.047 A BRANCH 62 70 ATOM 68 C LIG 1 16.059 4.773 1.559 0.00 0.00 +0.109 C ATOM 69 C LIG 1 15.555 3.829 0.496 0.00 0.00 +0.214 C ATOM 70 N LIG 1 16.513 2.913 0.116 0.00 0.00 -0.285 N ATOM 71 H LIG 1 17.428 2.996 0.564 0.00 0.00 +0.155 HD ATOM 72 O LIG 1 14.401 3.896 0.090 0.00 0.00 -0.276 OA ENDBRANCH 62 70 BRANCH 63 73 ATOM 73 C LIG 1 18.677 1.064 -0.118 0.00 0.00 +0.251 C ATOM 74 N LIG 1 19.175 -0.167 0.245 0.00 0.00 -0.261 N ATOM 75 H LIG 1 18.705 -1.018 -0.024 0.00 0.00 +0.157 HD ATOM 76 O LIG 1 19.049 2.158 0.289 0.00 0.00 -0.270 OA BRANCH 74 77 ATOM 77 C LIG 1 20.227 -0.299 1.110 0.00 0.00 +0.167 A ATOM 78 S LIG 1 20.556 -1.909 1.559 0.00 0.00 -0.028 S ATOM 79 C LIG 1 21.824 -1.342 2.553 0.00 0.00 +0.187 A ATOM 80 C LIG 1 21.938 0.034 2.472 0.00 0.00 +0.078 A ATOM 81 C LIG 1 22.908 0.930 3.155 0.00 0.00 +0.068 C ATOM 82 N LIG 1 21.002 0.619 1.626 0.00 0.00 -0.227 NA BRANCH 79 83 ATOM 83 N LIG 1 22.601 -2.257 3.334 0.00 0.00 +0.065 N ATOM 84 O LIG 1 22.499 -3.464 3.085 0.00 0.00 -0.126 OA ATOM 85 O LIG 1 23.331 -1.768 4.208 0.00 0.00 -0.126 OA ENDBRANCH 79 83 ENDBRANCH 74 77 ENDBRANCH 63 73 ENDBRANCH 60 66 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 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 1 44 TORSDOF 33