REMARK Name = BDB042225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.105 -0.761 0.178 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.644 -0.744 -1.002 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.317 0.430 -1.357 0.00 0.00 +0.107 A ATOM 4 C LIG 1 1.220 1.582 -0.559 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.493 1.540 0.631 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.170 0.367 1.003 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -0.995 -2.233 0.628 0.00 0.00 -0.000 S ATOM 8 O LIG 1 -0.847 -3.176 -0.465 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -0.533 -2.573 1.961 0.00 0.00 -0.169 OA BRANCH 7 14 ATOM 10 N LIG 1 -5.533 -1.913 0.066 0.00 0.00 -0.298 NA ATOM 11 C LIG 1 -4.789 -3.171 0.181 0.00 0.00 +0.055 C ATOM 12 C LIG 1 -5.642 -4.381 0.586 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -3.575 -3.001 1.104 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -2.726 -1.768 0.733 0.00 0.00 +0.139 C ATOM 15 C LIG 1 -3.230 -1.091 -0.544 0.00 0.00 +0.042 C ATOM 16 C LIG 1 -4.737 -0.796 -0.452 0.00 0.00 +0.086 C BRANCH 10 17 ATOM 17 C LIG 1 -6.405 -1.552 1.196 0.00 0.00 +0.104 C BRANCH 17 23 ATOM 18 C LIG 1 -10.582 1.044 2.011 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -9.079 0.841 2.212 0.00 0.00 +0.065 C ATOM 20 N LIG 1 -8.808 -0.414 2.940 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -7.879 -0.347 3.349 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -8.828 -1.564 2.022 0.00 0.00 +0.101 C ATOM 23 C LIG 1 -7.905 -1.426 0.772 0.00 0.00 +0.084 C ATOM 24 N LIG 1 -8.184 -0.177 -0.004 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 -8.254 0.986 0.900 0.00 0.00 +0.103 C BRANCH 24 26 ATOM 26 C LIG 1 -9.374 -0.371 -0.870 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 C LIG 1 -9.820 0.854 -1.703 0.00 0.00 +0.120 C BRANCH 27 28 ATOM 28 N LIG 1 -10.839 0.518 -2.728 0.00 0.00 -0.326 N ATOM 29 C LIG 1 -12.169 0.526 -2.231 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -12.958 1.571 -2.698 0.00 0.00 +0.069 A ATOM 31 N LIG 1 -14.237 1.811 -2.350 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 -14.773 0.900 -1.504 0.00 0.00 +0.115 A ATOM 33 C LIG 1 -14.099 -0.227 -1.020 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -12.155 2.434 -3.633 0.00 0.00 +0.025 C ATOM 35 C LIG 1 -11.764 3.756 -2.964 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -12.896 2.698 -4.947 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.756 -0.401 -1.388 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -10.931 1.501 -3.851 0.00 0.00 +0.117 C BRANCH 33 39 ATOM 39 C LIG 1 -14.807 -1.226 -0.139 0.00 0.00 +0.071 C BRANCH 39 40 ATOM 40 C LIG 1 -14.814 -0.861 1.327 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -15.924 -0.216 1.899 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -15.922 0.118 3.255 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -14.817 -0.183 4.039 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -14.825 0.137 5.339 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -13.705 -0.808 3.489 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -13.705 -1.150 2.135 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 17 23 ENDBRANCH 10 17 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 3 47 ATOM 47 S LIG 1 2.199 0.509 -2.901 0.00 0.00 +0.061 S ATOM 48 O LIG 1 2.052 1.861 -3.400 0.00 0.00 -0.153 OA ATOM 49 O LIG 1 1.759 -0.620 -3.696 0.00 0.00 -0.153 OA BRANCH 47 50 ATOM 50 N LIG 1 3.796 0.266 -2.464 0.00 0.00 -0.174 NA ATOM 51 C LIG 1 4.283 -1.074 -2.070 0.00 0.00 +0.128 C ATOM 52 C LIG 1 4.667 -1.153 -0.563 0.00 0.00 +0.069 C ATOM 53 C LIG 1 5.249 -2.550 -0.293 0.00 0.00 +0.025 C ATOM 54 N LIG 1 5.603 -0.052 -0.174 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 4.957 1.243 -0.491 0.00 0.00 +0.102 C ATOM 56 C LIG 1 4.625 1.383 -1.982 0.00 0.00 +0.125 C BRANCH 54 57 ATOM 57 C LIG 1 6.024 -0.121 1.246 0.00 0.00 +0.105 C BRANCH 57 58 ATOM 58 C LIG 1 7.080 0.938 1.746 0.00 0.00 +0.085 C ATOM 59 N LIG 1 8.477 0.751 1.232 0.00 0.00 -0.287 NA ATOM 60 C LIG 1 9.368 1.756 1.865 0.00 0.00 +0.103 C ATOM 61 C LIG 1 9.331 1.696 3.414 0.00 0.00 +0.065 C ATOM 62 C LIG 1 10.238 2.773 4.011 0.00 0.00 +0.025 C ATOM 63 N LIG 1 7.966 1.871 3.942 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 7.643 2.808 3.699 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 7.077 0.880 3.311 0.00 0.00 +0.101 C BRANCH 59 66 ATOM 66 C LIG 1 8.538 0.832 -0.249 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 9.973 0.818 -0.804 0.00 0.00 +0.234 C ATOM 68 N LIG 1 10.689 -0.357 -0.658 0.00 0.00 -0.268 N ATOM 69 C LIG 1 12.014 -0.563 -1.075 0.00 0.00 +0.058 A ATOM 70 C LIG 1 12.456 -1.831 -0.727 0.00 0.00 +0.070 A ATOM 71 N LIG 1 13.690 -2.315 -0.976 0.00 0.00 -0.257 NA ATOM 72 C LIG 1 14.524 -1.465 -1.616 0.00 0.00 +0.115 A ATOM 73 C LIG 1 14.176 -0.167 -2.019 0.00 0.00 -0.023 A ATOM 74 C LIG 1 11.380 -2.615 -0.009 0.00 0.00 +0.025 C ATOM 75 C LIG 1 11.828 -2.958 1.415 0.00 0.00 +0.019 C ATOM 76 C LIG 1 11.011 -3.884 -0.783 0.00 0.00 +0.019 C ATOM 77 C LIG 1 12.882 0.292 -1.733 0.00 0.00 +0.030 A ATOM 78 C LIG 1 10.213 -1.594 -0.012 0.00 0.00 +0.126 C ATOM 79 O LIG 1 10.415 1.837 -1.345 0.00 0.00 -0.274 OA BRANCH 73 80 ATOM 80 C LIG 1 15.172 0.710 -2.729 0.00 0.00 +0.071 C BRANCH 80 81 ATOM 81 C LIG 1 15.789 1.766 -1.840 0.00 0.00 -0.043 A ATOM 82 C LIG 1 15.315 3.087 -1.876 0.00 0.00 +0.007 A ATOM 83 C LIG 1 15.872 4.062 -1.049 0.00 0.00 +0.038 A ATOM 84 C LIG 1 16.897 3.714 -0.176 0.00 0.00 +0.123 A ATOM 85 F LIG 1 17.433 4.647 0.624 0.00 0.00 -0.205 F ATOM 86 C LIG 1 17.380 2.412 -0.119 0.00 0.00 +0.038 A ATOM 87 C LIG 1 16.826 1.437 -0.952 0.00 0.00 +0.007 A ENDBRANCH 80 81 ENDBRANCH 73 80 ENDBRANCH 66 67 ENDBRANCH 59 66 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 47 50 ENDBRANCH 3 47 TORSDOF 17