REMARK Name = BDB042228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.647 1.971 0.281 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.102 1.575 1.556 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.589 1.942 1.545 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.423 1.373 0.395 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -2.374 -0.145 0.203 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 -2.680 -0.984 1.441 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 -3.984 -0.665 2.142 0.00 0.00 +0.213 C ATOM 8 N LIG 1 -5.112 -0.775 1.360 0.00 0.00 -0.311 N ATOM 9 H LIG 1 -5.008 -0.811 0.355 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.019 -0.387 3.338 0.00 0.00 -0.276 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.436 -0.512 1.913 0.00 0.00 +0.087 C ATOM 12 C LIG 1 -7.549 -1.181 1.074 0.00 0.00 +0.106 C ATOM 13 N LIG 1 -8.930 -0.870 1.500 0.00 0.00 -0.299 NA ATOM 14 C LIG 1 -8.984 0.004 2.675 0.00 0.00 +0.084 C ATOM 15 C LIG 1 -8.159 1.272 2.444 0.00 0.00 +0.017 C ATOM 16 C LIG 1 -6.708 0.988 2.048 0.00 0.00 +0.025 C BRANCH 13 17 ATOM 17 C LIG 1 -9.737 -2.092 1.690 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 -10.146 -2.779 0.344 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -11.466 -2.304 -0.179 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -11.807 -3.080 -1.400 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -11.831 -4.607 -1.143 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -12.135 -5.363 -2.435 0.00 0.00 +0.025 C ATOM 23 N LIG 1 -10.554 -5.096 -0.597 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 -10.652 -6.080 -0.340 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -10.196 -4.316 0.596 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 -11.451 -0.853 -0.484 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -12.847 -0.339 -0.888 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -13.800 -0.265 0.122 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -15.089 0.200 0.009 0.00 0.00 +0.056 A ATOM 30 C LIG 1 -15.755 0.084 1.164 0.00 0.00 +0.042 A ATOM 31 N LIG 1 -17.056 0.468 1.294 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -17.554 0.351 2.167 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -17.776 1.004 0.248 0.00 0.00 +0.253 A ATOM 34 C LIG 1 -17.026 1.196 -1.044 0.00 0.00 +0.023 A ATOM 35 O LIG 1 -18.961 1.297 0.374 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -14.927 -0.501 2.247 0.00 0.00 +0.074 C ATOM 37 C LIG 1 -15.746 0.773 -1.133 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -13.599 -0.735 1.512 0.00 0.00 +0.120 C ATOM 39 O LIG 1 -13.057 -0.021 -2.061 0.00 0.00 -0.274 OA BRANCH 34 40 ATOM 40 C LIG 1 -17.770 1.835 -2.181 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -17.733 3.348 -2.127 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -16.683 4.058 -2.734 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -16.634 5.450 -2.652 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -17.628 6.133 -1.962 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -17.573 7.470 -1.877 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -18.671 5.452 -1.349 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -18.724 4.059 -1.431 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C LIG 1 2.171 1.897 0.431 0.00 0.00 +0.009 C BRANCH 48 49 ATOM 49 C LIG 1 2.696 0.493 0.736 0.00 0.00 +0.096 C BRANCH 49 52 ATOM 50 N LIG 1 4.668 -0.711 1.442 0.00 0.00 -0.311 N ATOM 51 H LIG 1 4.005 -1.453 1.624 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 4.206 0.473 0.904 0.00 0.00 +0.213 C ATOM 53 O LIG 1 4.939 1.401 0.585 0.00 0.00 -0.276 OA BRANCH 50 56 ATOM 54 N LIG 1 8.418 -1.189 0.909 0.00 0.00 -0.299 NA ATOM 55 C LIG 1 6.986 -1.115 0.561 0.00 0.00 +0.106 C ATOM 56 C LIG 1 6.072 -0.909 1.792 0.00 0.00 +0.087 C ATOM 57 C LIG 1 6.215 -2.088 2.768 0.00 0.00 +0.025 C ATOM 58 C LIG 1 7.572 -2.782 2.654 0.00 0.00 +0.017 C ATOM 59 C LIG 1 8.664 -1.809 2.221 0.00 0.00 +0.084 C BRANCH 54 60 ATOM 60 C LIG 1 9.254 -1.776 -0.154 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 8.866 2.104 -4.175 0.00 0.00 +0.025 C ATOM 62 C LIG 1 8.277 1.131 -3.150 0.00 0.00 +0.065 C ATOM 63 N LIG 1 8.515 -0.246 -3.651 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 9.485 -0.282 -3.970 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 8.411 -1.181 -2.519 0.00 0.00 +0.101 C ATOM 66 C LIG 1 9.529 -0.942 -1.458 0.00 0.00 +0.085 C ATOM 67 N LIG 1 9.965 0.489 -1.368 0.00 0.00 -0.289 NA ATOM 68 C LIG 1 8.856 1.401 -1.725 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 10.581 0.850 -0.084 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C LIG 1 11.382 2.152 -0.182 0.00 0.00 +0.155 C ATOM 71 O LIG 1 10.889 3.224 0.192 0.00 0.00 -0.295 OA BRANCH 70 72 ATOM 72 C LIG 1 12.789 2.147 -0.785 0.00 0.00 +0.089 C ATOM 73 C LIG 1 13.632 0.970 -0.436 0.00 0.00 -0.017 A ATOM 74 C LIG 1 14.101 0.348 -1.518 0.00 0.00 +0.029 A ATOM 75 N LIG 1 14.898 -0.753 -1.402 0.00 0.00 -0.325 N ATOM 76 H LIG 1 15.244 -1.233 -2.224 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 15.269 -1.291 -0.188 0.00 0.00 +0.252 A ATOM 78 C LIG 1 14.796 -0.553 1.037 0.00 0.00 +0.022 A ATOM 79 O LIG 1 15.941 -2.314 -0.118 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 13.705 0.991 -2.812 0.00 0.00 +0.007 C ATOM 81 C LIG 1 12.959 0.027 -3.740 0.00 0.00 +0.017 C ATOM 82 C LIG 1 14.929 1.567 -3.538 0.00 0.00 +0.017 C ATOM 83 C LIG 1 13.997 0.523 0.880 0.00 0.00 +0.015 A ATOM 84 C LIG 1 12.770 2.138 -2.328 0.00 0.00 +0.028 C BRANCH 78 85 ATOM 85 C LIG 1 15.212 -1.096 2.373 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 16.537 -0.547 2.856 0.00 0.00 -0.043 A ATOM 87 C LIG 1 17.741 -1.170 2.491 0.00 0.00 +0.007 A ATOM 88 C LIG 1 18.963 -0.659 2.930 0.00 0.00 +0.038 A ATOM 89 C LIG 1 18.985 0.475 3.730 0.00 0.00 +0.123 A ATOM 90 F LIG 1 20.158 0.963 4.153 0.00 0.00 -0.205 F ATOM 91 C LIG 1 17.806 1.112 4.098 0.00 0.00 +0.038 A ATOM 92 C LIG 1 16.582 0.604 3.660 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 78 85 ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 24