REMARK Name = BDB042247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 -1.743 2.795 0.00 0.00 +0.040 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.208 -0.650 -0.726 0.00 0.00 +0.121 A ATOM 3 C LIG 1 3.501 -0.070 0.507 0.00 0.00 +0.046 A ATOM 4 C LIG 1 2.773 -0.433 1.647 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.753 -1.390 1.572 0.00 0.00 -0.047 A ATOM 6 C LIG 1 1.481 -1.988 0.338 0.00 0.00 +0.007 A ATOM 7 C LIG 1 2.201 -1.616 -0.799 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 3.808 -0.373 -1.921 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 4.846 0.611 -1.966 0.00 0.00 +0.261 C BRANCH 9 12 ATOM 10 N LIG 1 8.633 0.548 -1.504 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 7.275 1.099 -1.430 0.00 0.00 +0.119 C ATOM 12 C LIG 1 6.224 -0.014 -1.693 0.00 0.00 +0.170 C ATOM 13 O LIG 1 6.574 -0.894 -2.785 0.00 0.00 -0.371 OA ATOM 14 C LIG 1 7.572 -0.345 -3.639 0.00 0.00 +0.175 C ATOM 15 C LIG 1 8.859 -0.006 -2.861 0.00 0.00 +0.112 C BRANCH 10 16 ATOM 16 C LIG 1 9.703 1.483 -1.120 0.00 0.00 +0.104 C BRANCH 16 22 ATOM 17 C LIG 1 11.828 2.514 3.191 0.00 0.00 +0.025 C ATOM 18 C LIG 1 10.470 1.808 3.173 0.00 0.00 +0.065 C ATOM 19 N LIG 1 9.469 2.707 2.562 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 8.678 2.811 3.197 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 8.976 2.191 1.272 0.00 0.00 +0.101 C ATOM 22 C LIG 1 10.098 1.579 0.396 0.00 0.00 +0.085 C ATOM 23 N LIG 1 10.765 0.401 1.039 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 10.555 0.407 2.509 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 25 C LIG 1 10.375 -0.909 0.469 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 11.097 -2.088 1.135 0.00 0.00 +0.234 C ATOM 27 N LIG 1 12.318 -2.532 0.658 0.00 0.00 -0.268 N ATOM 28 C LIG 1 13.232 -2.018 -0.231 0.00 0.00 +0.057 A ATOM 29 C LIG 1 14.237 -2.879 -0.442 0.00 0.00 +0.048 A ATOM 30 N LIG 1 15.268 -2.597 -1.294 0.00 0.00 -0.324 N ATOM 31 H LIG 1 16.006 -3.269 -1.461 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 15.360 -1.411 -1.988 0.00 0.00 +0.253 A ATOM 33 C LIG 1 14.279 -0.406 -1.711 0.00 0.00 +0.023 A ATOM 34 O LIG 1 16.269 -1.196 -2.782 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 14.094 -4.154 0.336 0.00 0.00 +0.023 C ATOM 36 C LIG 1 13.821 -5.344 -0.591 0.00 0.00 +0.019 C ATOM 37 C LIG 1 15.302 -4.436 1.233 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.272 -0.738 -0.877 0.00 0.00 +0.034 A ATOM 39 C LIG 1 12.842 -3.811 1.182 0.00 0.00 +0.126 C ATOM 40 O LIG 1 10.549 -2.667 2.085 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 14.373 0.923 -2.401 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 15.214 1.926 -1.643 0.00 0.00 -0.043 A ATOM 43 C LIG 1 16.569 2.103 -1.965 0.00 0.00 +0.007 A ATOM 44 C LIG 1 17.348 3.020 -1.258 0.00 0.00 +0.038 A ATOM 45 C LIG 1 16.777 3.753 -0.225 0.00 0.00 +0.123 A ATOM 46 F LIG 1 17.527 4.632 0.454 0.00 0.00 -0.205 F ATOM 47 C LIG 1 15.441 3.585 0.118 0.00 0.00 +0.038 A ATOM 48 C LIG 1 14.659 2.670 -0.588 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 22 ENDBRANCH 10 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 49 ATOM 49 C LIG 1 -0.225 -0.776 3.049 0.00 0.00 +0.040 C BRANCH 49 50 ATOM 50 C LIG 1 -1.411 -1.007 2.141 0.00 0.00 -0.047 A ATOM 51 C LIG 1 -2.414 -1.913 2.501 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -3.500 -2.137 1.651 0.00 0.00 +0.046 A ATOM 53 C LIG 1 -3.595 -1.479 0.423 0.00 0.00 +0.121 A ATOM 54 C LIG 1 -2.599 -0.576 0.059 0.00 0.00 +0.046 A ATOM 55 C LIG 1 -1.517 -0.337 0.915 0.00 0.00 +0.007 A BRANCH 53 56 ATOM 56 O LIG 1 -4.709 -1.791 -0.304 0.00 0.00 -0.489 OA BRANCH 56 57 ATOM 57 C LIG 1 -4.727 -1.448 -1.690 0.00 0.00 +0.261 C BRANCH 57 58 ATOM 58 C LIG 1 -5.375 -0.082 -1.947 0.00 0.00 +0.170 C ATOM 59 O LIG 1 -5.305 0.178 -3.364 0.00 0.00 -0.371 OA ATOM 60 C LIG 1 -6.377 1.004 -3.841 0.00 0.00 +0.175 C ATOM 61 C LIG 1 -6.873 1.992 -2.777 0.00 0.00 +0.112 C ATOM 62 N LIG 1 -7.468 1.297 -1.617 0.00 0.00 -0.296 NA ATOM 63 C LIG 1 -6.821 -0.018 -1.399 0.00 0.00 +0.119 C BRANCH 62 64 ATOM 64 C LIG 1 -7.439 2.163 -0.420 0.00 0.00 +0.104 C BRANCH 64 65 ATOM 65 C LIG 1 -8.485 1.781 0.685 0.00 0.00 +0.085 C ATOM 66 N LIG 1 -9.882 1.885 0.184 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 -10.319 3.296 0.065 0.00 0.00 +0.103 C ATOM 68 C LIG 1 -9.597 4.325 0.985 0.00 0.00 +0.065 C ATOM 69 C LIG 1 -10.504 5.519 1.280 0.00 0.00 +0.025 C ATOM 70 N LIG 1 -9.148 3.731 2.255 0.00 0.00 -0.311 NA ATOM 71 H LIG 1 -9.969 3.365 2.733 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 -8.226 2.612 1.984 0.00 0.00 +0.101 C BRANCH 66 73 ATOM 73 C LIG 1 -10.813 1.069 0.992 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -12.200 0.870 0.326 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -13.121 0.163 1.103 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -14.423 -0.137 0.769 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -15.033 -0.836 1.733 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -16.335 -1.231 1.622 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -16.792 -1.747 2.362 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -17.111 -0.938 0.521 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -16.430 -0.183 -0.587 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -18.291 -1.268 0.468 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -14.144 -1.113 2.909 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -13.912 -2.614 3.106 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -14.685 -0.478 4.194 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -15.146 0.203 -0.426 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -12.842 -0.404 2.444 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -12.463 1.312 -0.794 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -17.248 0.144 -1.803 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 -17.293 -0.984 -2.810 0.00 0.00 -0.043 A ATOM 91 C LIG 1 -18.341 -1.919 -2.785 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -18.375 -2.967 -3.705 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -17.359 -3.086 -4.646 0.00 0.00 +0.123 A ATOM 94 F LIG 1 -17.392 -4.093 -5.529 0.00 0.00 -0.205 F ATOM 95 C LIG 1 -16.309 -2.177 -4.684 0.00 0.00 +0.038 A ATOM 96 C LIG 1 -16.272 -1.127 -3.765 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 66 73 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21