REMARK Name = BDB045887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.139 0.134 -0.876 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.058 0.577 0.143 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.390 0.657 -0.814 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.805 0.034 0.343 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.487 -0.481 1.411 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.086 0.539 1.185 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.766 -0.843 1.115 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -4.806 -1.081 0.505 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.052 -1.848 1.709 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -2.057 -1.706 1.889 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -3.360 -2.797 1.547 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -4.064 1.698 0.966 0.00 0.00 +0.032 C BRANCH 12 13 ATOM 13 C LIG 1 -5.052 1.873 2.124 0.00 0.00 +0.004 C BRANCH 13 14 ATOM 14 C LIG 1 -5.661 3.280 2.179 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 -6.474 3.674 0.949 0.00 0.00 +0.104 C BRANCH 15 17 ATOM 16 C LIG 1 -8.687 3.392 -0.050 0.00 0.00 +0.244 C ATOM 17 N LIG 1 -7.762 3.014 0.901 0.00 0.00 -0.311 N ATOM 18 H LIG 1 -7.844 2.089 1.308 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -8.503 4.281 -0.872 0.00 0.00 -0.270 OA BRANCH 16 23 ATOM 20 C LIG 1 -12.534 1.490 -0.068 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -11.833 1.641 1.144 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -10.555 2.222 1.155 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -9.978 2.660 -0.042 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -10.667 2.503 -1.249 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -11.930 1.909 -1.266 0.00 0.00 +0.010 A BRANCH 20 30 ATOM 26 C LIG 1 -14.664 -3.344 -0.728 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -15.694 -2.393 -0.635 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -15.434 -1.026 -0.445 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -14.136 -0.543 -0.337 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -13.901 0.909 -0.148 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -14.993 1.713 -0.037 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -16.344 1.145 -0.090 0.00 0.00 +0.138 A ATOM 33 C LIG 1 -17.430 1.899 0.139 0.00 0.00 +0.072 A ATOM 34 C LIG 1 -17.324 3.355 0.473 0.00 0.00 +0.041 A ATOM 35 N LIG 1 -18.358 4.072 0.818 0.00 0.00 -0.377 N ATOM 36 C LIG 1 -19.753 3.534 0.796 0.00 0.00 +0.142 C ATOM 37 C LIG 1 -18.231 5.492 1.277 0.00 0.00 +0.142 C ATOM 38 C LIG 1 -15.948 3.939 0.381 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -14.883 3.164 0.137 0.00 0.00 +0.014 A ATOM 40 C LIG 1 -13.095 -1.472 -0.413 0.00 0.00 +0.014 A ATOM 41 O LIG 1 -16.528 -0.203 -0.365 0.00 0.00 -0.455 OA ATOM 42 C LIG 1 -13.361 -2.839 -0.600 0.00 0.00 +0.024 A BRANCH 26 44 ATOM 43 C LIG 1 -16.219 -5.119 -1.432 0.00 0.00 +0.129 C ATOM 44 N LIG 1 -14.924 -4.707 -0.889 0.00 0.00 -0.336 N ATOM 45 C LIG 1 -13.816 -5.626 -1.159 0.00 0.00 +0.129 C ENDBRANCH 26 44 ENDBRANCH 20 30 BRANCH 21 46 ATOM 46 C LIG 1 -12.446 1.272 2.439 0.00 0.00 +0.337 C ATOM 47 O LIG 1 -13.565 1.551 2.816 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 -11.570 0.591 3.199 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 -12.061 0.353 4.013 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 21 46 ENDBRANCH 16 23 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 50 ATOM 50 N LIG 1 1.516 0.321 -0.401 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.676 1.189 0.097 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 2.383 -0.710 -0.088 0.00 0.00 +0.234 C ATOM 53 O LIG 1 2.145 -1.894 -0.311 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C LIG 1 3.708 -0.240 0.555 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 N LIG 1 4.497 -1.396 0.969 0.00 0.00 -0.304 N ATOM 56 H LIG 1 4.344 -2.261 0.461 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 5.356 -1.337 2.033 0.00 0.00 +0.214 C ATOM 58 O LIG 1 5.513 -0.323 2.707 0.00 0.00 -0.276 OA BRANCH 57 59 ATOM 59 C LIG 1 6.160 -2.596 2.270 0.00 0.00 +0.097 C BRANCH 59 60 ATOM 60 C LIG 1 7.475 -2.566 1.495 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 8.460 -1.544 2.066 0.00 0.00 +0.104 C BRANCH 61 62 ATOM 62 N LIG 1 9.682 -1.483 1.282 0.00 0.00 -0.315 N ATOM 63 H LIG 1 9.581 -1.518 0.280 0.00 0.00 +0.149 HD ATOM 64 C LIG 1 10.809 -0.877 1.810 0.00 0.00 +0.220 C ATOM 65 O LIG 1 10.845 -0.526 2.986 0.00 0.00 -0.275 OA BRANCH 64 66 ATOM 66 C LIG 1 11.997 -0.666 0.827 0.00 0.00 +0.053 C ATOM 67 C LIG 1 13.198 -0.066 1.627 0.00 0.00 +0.020 C ATOM 68 C LIG 1 14.547 -0.590 1.143 0.00 0.00 +0.045 C ATOM 69 C LIG 1 14.667 -2.109 1.348 0.00 0.00 +0.174 C ATOM 70 C LIG 1 13.330 -2.831 1.116 0.00 0.00 +0.045 C ATOM 71 C LIG 1 12.395 -2.036 0.203 0.00 0.00 +0.020 C BRANCH 66 72 ATOM 72 C LIG 1 11.482 0.323 -0.267 0.00 0.00 +0.071 C BRANCH 72 73 ATOM 73 C LIG 1 12.505 0.878 -1.228 0.00 0.00 +0.044 A ATOM 74 N LIG 1 13.145 2.006 -0.840 0.00 0.00 -0.237 NA ATOM 75 C LIG 1 14.078 2.552 -1.645 0.00 0.00 +0.125 A ATOM 76 C LIG 1 14.404 1.964 -2.865 0.00 0.00 +0.044 A ATOM 77 C LIG 1 13.741 0.808 -3.270 0.00 0.00 +0.005 A ATOM 78 C LIG 1 12.771 0.258 -2.443 0.00 0.00 +0.023 A BRANCH 75 79 ATOM 79 N LIG 1 14.773 3.720 -1.266 0.00 0.00 -0.279 N ATOM 80 H LIG 1 15.770 3.561 -1.308 0.00 0.00 +0.155 HD BRANCH 79 81 ATOM 81 C LIG 1 14.364 4.532 -0.261 0.00 0.00 +0.163 A ATOM 82 S LIG 1 15.556 5.296 0.738 0.00 0.00 -0.061 S ATOM 83 C LIG 1 14.320 6.070 1.631 0.00 0.00 +0.068 A ATOM 84 C LIG 1 13.094 5.725 1.111 0.00 0.00 +0.120 A ATOM 85 N LIG 1 13.125 4.870 0.029 0.00 0.00 -0.233 NA ENDBRANCH 79 81 ENDBRANCH 75 79 ENDBRANCH 72 73 ENDBRANCH 66 72 BRANCH 69 86 ATOM 86 O LIG 1 15.642 -2.567 0.398 0.00 0.00 -0.486 OA BRANCH 86 87 ATOM 87 C LIG 1 16.565 -3.481 0.829 0.00 0.00 +0.157 A ATOM 88 C LIG 1 16.373 -4.454 1.812 0.00 0.00 +0.183 A ATOM 89 F LIG 1 15.188 -4.573 2.434 0.00 0.00 -0.200 F ATOM 90 C LIG 1 17.404 -5.334 2.146 0.00 0.00 +0.080 A ATOM 91 CL LIG 1 17.174 -6.530 3.363 0.00 0.00 -0.080 Cl ATOM 92 C LIG 1 18.632 -5.258 1.493 0.00 0.00 +0.023 A ATOM 93 C LIG 1 18.827 -4.305 0.494 0.00 0.00 +0.005 A ATOM 94 C LIG 1 17.793 -3.426 0.160 0.00 0.00 +0.049 A ENDBRANCH 86 87 ENDBRANCH 69 86 ENDBRANCH 64 66 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 57 59 ENDBRANCH 54 55 BRANCH 54 95 ATOM 95 C LIG 1 4.506 0.717 -0.354 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 C LIG 1 5.074 0.084 -1.606 0.00 0.00 -0.045 A ATOM 97 C LIG 1 4.271 -0.134 -2.734 0.00 0.00 +0.004 A ATOM 98 C LIG 1 4.800 -0.741 -3.876 0.00 0.00 +0.000 A ATOM 99 C LIG 1 6.138 -1.127 -3.905 0.00 0.00 +0.000 A ATOM 100 C LIG 1 6.950 -0.902 -2.796 0.00 0.00 +0.000 A ATOM 101 C LIG 1 6.422 -0.298 -1.654 0.00 0.00 +0.004 A ENDBRANCH 95 96 ENDBRANCH 54 95 ENDBRANCH 52 54 ENDBRANCH 1 50 BRANCH 1 102 ATOM 102 C LIG 1 -0.072 -1.028 -1.864 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C LIG 1 -1.348 -0.893 -2.665 0.00 0.00 -0.045 A ATOM 104 C LIG 1 -2.480 -1.645 -2.326 0.00 0.00 +0.004 A ATOM 105 C LIG 1 -3.678 -1.475 -3.020 0.00 0.00 +0.000 A ATOM 106 C LIG 1 -3.750 -0.564 -4.072 0.00 0.00 +0.000 A ATOM 107 C LIG 1 -2.624 0.175 -4.432 0.00 0.00 +0.000 A ATOM 108 C LIG 1 -1.428 0.013 -3.731 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 1 102 TORSDOF 31