REMARK Name = BDB033922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.303 3.471 2.785 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.370 2.557 2.144 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.655 2.764 2.575 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.859 3.513 3.232 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.076 1.671 1.339 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.807 2.097 1.974 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 4.873 1.961 3.081 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.811 0.985 2.849 0.00 0.00 -0.307 N ATOM 9 H LIG 1 5.806 0.488 1.971 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.890 2.683 4.076 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 6.970 0.787 3.709 0.00 0.00 +0.110 C ATOM 12 C LIG 1 7.540 -0.598 3.513 0.00 0.00 +0.014 A ATOM 13 C LIG 1 8.919 -0.784 3.357 0.00 0.00 +0.125 A ATOM 14 C LIG 1 9.439 -2.058 3.125 0.00 0.00 +0.046 A ATOM 15 C LIG 1 8.595 -3.167 3.090 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.227 -3.004 3.290 0.00 0.00 +0.001 A ATOM 17 O LIG 1 9.829 0.238 3.387 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 9.344 1.430 4.011 0.00 0.00 +0.231 C ATOM 19 C LIG 1 6.703 -1.728 3.506 0.00 0.00 +0.009 A ATOM 20 C LIG 1 8.021 1.858 3.411 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 4.348 2.920 0.791 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 4.362 2.177 -0.554 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C LIG 1 5.528 1.192 -0.715 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 5.107 -0.285 -0.669 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 N LIG 1 4.239 -0.671 -1.791 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 4.999 -0.819 -3.037 0.00 0.00 +0.104 C ATOM 27 C LIG 1 3.550 -1.933 -1.493 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 -0.934 4.318 0.848 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -0.866 3.437 1.917 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.262 2.525 1.724 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -0.250 5.338 0.798 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -1.728 3.784 -0.369 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 -3.920 3.238 0.652 0.00 0.00 +0.213 C ATOM 34 N LIG 1 -2.788 2.824 -0.018 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -2.892 2.019 -0.622 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -4.034 4.354 1.145 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 -4.674 1.189 1.857 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -5.001 2.187 0.763 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 -2.178 4.919 -1.302 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 -2.108 4.485 -2.738 0.00 0.00 +0.082 A ATOM 41 S LIG 1 -3.532 4.123 -3.627 0.00 0.00 -0.072 S ATOM 42 C LIG 1 -2.582 3.855 -5.039 0.00 0.00 +0.041 A ATOM 43 C LIG 1 -1.233 4.030 -4.716 0.00 0.00 +0.079 A ATOM 44 C LIG 1 -0.264 3.868 -5.726 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -0.664 3.543 -7.026 0.00 0.00 +0.022 A ATOM 46 C LIG 1 -2.013 3.364 -7.318 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 -2.474 2.917 -8.916 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -2.997 3.515 -6.337 0.00 0.00 +0.037 A ATOM 49 N LIG 1 -0.977 4.355 -3.397 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.016 3.094 4.247 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 -0.283 1.610 4.542 0.00 0.00 -0.009 C ATOM 52 C LIG 1 -1.656 1.165 4.011 0.00 0.00 +0.004 C ATOM 53 C LIG 1 -2.411 0.200 4.928 0.00 0.00 +0.005 C ATOM 54 C LIG 1 -1.524 -0.809 5.669 0.00 0.00 +0.006 C ATOM 55 C LIG 1 -0.300 -0.158 6.338 0.00 0.00 +0.005 C ATOM 56 C LIG 1 -0.164 1.335 6.047 0.00 0.00 +0.004 C BRANCH 54 57 ATOM 57 C LIG 1 -1.159 -2.030 4.803 0.00 0.00 +0.107 C BRANCH 57 58 ATOM 58 N LIG 1 -0.328 -1.724 3.656 0.00 0.00 -0.313 N ATOM 59 H LIG 1 0.570 -1.289 3.827 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -0.536 -2.333 2.431 0.00 0.00 +0.239 C ATOM 61 O LIG 1 -1.488 -3.080 2.208 0.00 0.00 -0.273 OA BRANCH 60 62 ATOM 62 C LIG 1 0.522 -1.991 1.371 0.00 0.00 +0.255 C BRANCH 62 63 ATOM 63 O LIG 1 0.040 -2.093 0.037 0.00 0.00 -0.368 OA BRANCH 63 64 ATOM 64 C LIG 1 -0.689 -0.931 -0.377 0.00 0.00 +0.188 C BRANCH 64 65 ATOM 65 C LIG 1 0.184 -0.003 -1.223 0.00 0.00 +0.188 C BRANCH 65 66 ATOM 66 O LIG 1 0.343 -0.573 -2.523 0.00 0.00 -0.375 OA BRANCH 66 67 ATOM 67 C LIG 1 0.933 0.349 -3.438 0.00 0.00 +0.188 C BRANCH 67 68 ATOM 68 C LIG 1 1.272 -0.366 -4.750 0.00 0.00 +0.188 C BRANCH 68 69 ATOM 69 O LIG 1 0.180 -1.050 -5.370 0.00 0.00 -0.376 OA BRANCH 69 70 ATOM 70 C LIG 1 -0.914 -0.209 -5.723 0.00 0.00 +0.178 C BRANCH 70 71 ATOM 71 C LIG 1 -1.913 -1.015 -6.556 0.00 0.00 +0.132 C BRANCH 71 72 ATOM 72 N LIG 1 -3.059 -0.215 -6.961 0.00 0.00 -0.313 N ATOM 73 H LIG 1 -2.924 0.457 -7.709 0.00 0.00 +0.149 HD ATOM 74 C LIG 1 -4.230 -0.038 -6.283 0.00 0.00 +0.213 C ATOM 75 O LIG 1 -4.976 0.883 -6.613 0.00 0.00 -0.276 OA BRANCH 74 76 ATOM 76 C LIG 1 -4.539 -0.981 -5.135 0.00 0.00 +0.096 C BRANCH 76 77 ATOM 77 C LIG 1 -5.963 -0.767 -4.609 0.00 0.00 +0.009 C BRANCH 77 78 ATOM 78 C LIG 1 -6.404 -1.835 -3.604 0.00 0.00 +0.002 C BRANCH 78 79 ATOM 79 C LIG 1 -5.705 -1.711 -2.243 0.00 0.00 +0.016 C BRANCH 79 80 ATOM 80 C LIG 1 -6.113 -2.843 -1.278 0.00 0.00 +0.069 C ATOM 81 C LIG 1 -5.338 -4.174 -1.355 0.00 0.00 +0.108 C ATOM 82 C LIG 1 -4.007 -4.037 -0.596 0.00 0.00 +0.105 C ATOM 83 N LIG 1 -3.066 -3.752 -1.660 0.00 0.00 -0.294 N ATOM 84 H LIG 1 -2.058 -3.717 -1.546 0.00 0.00 +0.151 HD ATOM 85 C LIG 1 -3.561 -4.231 -2.863 0.00 0.00 +0.300 C ATOM 86 O LIG 1 -2.945 -4.360 -3.903 0.00 0.00 -0.253 OA ATOM 87 C LIG 1 -4.105 -2.987 0.499 0.00 0.00 +0.093 C ATOM 88 N LIG 1 -4.896 -4.545 -2.676 0.00 0.00 -0.294 N ATOM 89 H LIG 1 -5.462 -4.906 -3.435 0.00 0.00 +0.151 HD ATOM 90 S LIG 1 -5.787 -2.301 0.432 0.00 0.00 -0.154 S ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 74 76 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 35