REMARK Name = BDB042353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 0.148 2.462 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.198 1.092 2.487 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.533 0.680 2.527 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.858 -0.682 2.544 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.826 -1.625 2.471 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.508 -1.214 2.438 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.290 -1.135 2.653 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -3.902 -1.311 1.357 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -4.037 -0.486 0.790 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.997 -2.559 0.763 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -3.557 -3.577 1.293 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.748 -2.549 -0.585 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.494 -3.707 -1.373 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.269 -3.760 -2.576 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.463 -2.785 -2.644 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.169 -2.765 -1.367 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.259 -2.386 -0.271 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -8.441 -2.029 -1.389 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -9.355 -2.175 -0.115 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -8.839 -1.424 1.054 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.237 -1.929 2.379 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.129 -3.192 2.432 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -11.620 -2.894 2.252 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.656 -4.208 1.483 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.676 -4.397 1.706 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -9.674 -3.697 0.104 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -8.928 0.049 0.951 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.372 0.602 0.915 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -10.660 1.565 -0.047 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -11.861 2.226 -0.201 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -11.823 3.096 -1.217 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -12.900 3.869 -1.544 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -12.861 4.530 -2.309 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -14.095 3.815 -0.856 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -14.156 2.840 0.286 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -15.039 4.538 -1.160 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -10.496 3.125 -1.913 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -9.824 4.496 -1.796 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -10.612 2.706 -3.383 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.062 2.104 0.579 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -9.727 2.056 -1.087 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -11.203 0.206 1.737 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -15.427 2.782 1.085 0.00 0.00 +0.079 C BRANCH 43 44 ATOM 44 C LIG 1 -16.434 1.794 0.539 0.00 0.00 -0.001 A ATOM 45 C LIG 1 -16.441 0.452 0.942 0.00 0.00 +0.122 A ATOM 46 C LIG 1 -17.366 -0.453 0.424 0.00 0.00 +0.065 A ATOM 47 C LIG 1 -18.297 -0.014 -0.515 0.00 0.00 +0.044 A ATOM 48 CL LIG 1 -19.445 -1.122 -1.161 0.00 0.00 -0.083 Cl ATOM 49 C LIG 1 -18.304 1.312 -0.940 0.00 0.00 +0.020 A ATOM 50 C LIG 1 -17.374 2.212 -0.416 0.00 0.00 +0.009 A BRANCH 45 51 ATOM 51 O LIG 1 -15.519 0.038 1.862 0.00 0.00 -0.506 OA ATOM 52 H LIG 1 -15.590 -0.924 1.981 0.00 0.00 +0.292 HD ENDBRANCH 45 51 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 2.280 0.580 2.497 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 4.353 0.084 1.268 0.00 0.00 +0.243 C ATOM 55 N LIG 1 2.977 0.190 1.297 0.00 0.00 -0.309 N ATOM 56 H LIG 1 2.530 0.362 0.401 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 5.056 0.130 2.271 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 7.003 0.123 -1.548 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 6.431 0.054 -0.184 0.00 0.00 +0.125 C ATOM 60 C LIG 1 4.900 -0.159 -0.148 0.00 0.00 +0.217 C ATOM 61 O LIG 1 4.163 0.660 -1.079 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 4.983 1.654 -1.697 0.00 0.00 +0.176 C ATOM 63 C LIG 1 6.173 0.997 -2.413 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 7.175 -1.209 -2.172 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 11.317 -4.969 -0.609 0.00 0.00 +0.025 C ATOM 66 C LIG 1 10.501 -3.919 -1.364 0.00 0.00 +0.065 C ATOM 67 N LIG 1 9.192 -4.501 -1.727 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 8.742 -4.830 -0.871 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 8.331 -3.475 -2.338 0.00 0.00 +0.101 C ATOM 70 C LIG 1 8.190 -2.179 -1.480 0.00 0.00 +0.085 C ATOM 71 N LIG 1 9.505 -1.580 -1.105 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 10.350 -2.638 -0.499 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 10.175 -0.923 -2.250 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 11.504 -0.259 -1.849 0.00 0.00 +0.234 C ATOM 75 N LIG 1 11.424 0.897 -1.083 0.00 0.00 -0.268 N ATOM 76 C LIG 1 12.474 1.677 -0.664 0.00 0.00 +0.057 A ATOM 77 C LIG 1 12.061 2.690 0.105 0.00 0.00 +0.048 A ATOM 78 N LIG 1 12.939 3.598 0.624 0.00 0.00 -0.324 N ATOM 79 H LIG 1 12.617 4.371 1.193 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 14.297 3.538 0.396 0.00 0.00 +0.253 A ATOM 81 C LIG 1 14.781 2.380 -0.438 0.00 0.00 +0.023 A ATOM 82 O LIG 1 15.054 4.399 0.831 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 10.574 2.705 0.305 0.00 0.00 +0.023 C ATOM 84 C LIG 1 9.933 3.973 -0.267 0.00 0.00 +0.019 C ATOM 85 C LIG 1 10.195 2.527 1.778 0.00 0.00 +0.019 C ATOM 86 C LIG 1 13.872 1.529 -0.960 0.00 0.00 +0.034 A ATOM 87 C LIG 1 10.169 1.456 -0.528 0.00 0.00 +0.126 C ATOM 88 O LIG 1 12.564 -0.769 -2.223 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 16.257 2.292 -0.713 0.00 0.00 +0.079 C BRANCH 89 90 ATOM 90 C LIG 1 17.058 1.682 0.419 0.00 0.00 -0.001 A ATOM 91 C LIG 1 17.286 0.304 0.553 0.00 0.00 +0.122 A ATOM 92 C LIG 1 18.062 -0.203 1.596 0.00 0.00 +0.065 A ATOM 93 C LIG 1 18.605 0.663 2.538 0.00 0.00 +0.044 A ATOM 94 CL LIG 1 19.552 0.040 3.832 0.00 0.00 -0.083 Cl ATOM 95 C LIG 1 18.384 2.032 2.441 0.00 0.00 +0.020 A ATOM 96 C LIG 1 17.618 2.536 1.387 0.00 0.00 +0.009 A BRANCH 91 97 ATOM 97 O LIG 1 16.792 -0.627 -0.314 0.00 0.00 -0.506 OA ATOM 98 H LIG 1 16.035 -0.261 -0.794 0.00 0.00 +0.292 HD ENDBRANCH 91 97 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 20