REMARK Name = BDB062235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.157 0.933 -1.506 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.050 -0.164 -1.732 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 1.746 -0.037 -3.093 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 2.746 0.984 -3.207 0.00 0.00 -0.376 OA BRANCH 4 5 ATOM 5 C LIG 1 3.779 0.988 -2.222 0.00 0.00 +0.178 C BRANCH 5 6 ATOM 6 C LIG 1 4.610 -0.305 -2.178 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 N LIG 1 5.609 -0.359 -1.123 0.00 0.00 -0.312 N ATOM 8 H LIG 1 6.449 -0.894 -1.326 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.214 -0.398 0.200 0.00 0.00 +0.230 C ATOM 10 O LIG 1 4.050 -0.219 0.554 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.280 -0.835 1.210 0.00 0.00 +0.203 C BRANCH 11 12 ATOM 12 N LIG 1 7.685 -0.567 0.912 0.00 0.00 -0.290 N ATOM 13 C LIG 1 8.414 -1.454 0.132 0.00 0.00 +0.233 C ATOM 14 O LIG 1 7.867 -2.375 -0.474 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 9.952 -1.315 0.176 0.00 0.00 +0.205 C ATOM 16 N LIG 1 10.451 0.026 0.497 0.00 0.00 -0.275 N ATOM 17 C LIG 1 11.039 0.795 -0.497 0.00 0.00 +0.311 C ATOM 18 N LIG 1 12.088 0.202 -1.208 0.00 0.00 -0.230 N ATOM 19 C LIG 1 12.549 0.801 -2.443 0.00 0.00 +0.143 C ATOM 20 C LIG 1 13.285 -0.402 -3.087 0.00 0.00 +0.162 C ATOM 21 N LIG 1 13.754 -1.217 -1.921 0.00 0.00 -0.258 NA ATOM 22 C LIG 1 13.021 -0.817 -0.919 0.00 0.00 +0.136 C ATOM 23 O LIG 1 10.635 1.935 -0.724 0.00 0.00 -0.252 OA ATOM 24 C LIG 1 9.683 0.724 1.521 0.00 0.00 +0.129 C ATOM 25 C LIG 1 8.208 0.781 1.136 0.00 0.00 +0.127 C BRANCH 19 26 ATOM 26 C LIG 1 13.379 2.063 -2.192 0.00 0.00 -0.024 A ATOM 27 C LIG 1 12.825 3.317 -2.501 0.00 0.00 +0.007 A ATOM 28 C LIG 1 13.541 4.494 -2.277 0.00 0.00 +0.020 A ATOM 29 C LIG 1 14.823 4.429 -1.740 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 15.705 5.880 -1.459 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 15.394 3.201 -1.427 0.00 0.00 +0.020 A ATOM 32 C LIG 1 14.674 2.024 -1.643 0.00 0.00 +0.007 A ENDBRANCH 19 26 BRANCH 20 33 ATOM 33 C LIG 1 14.352 -0.106 -4.124 0.00 0.00 -0.021 A ATOM 34 C LIG 1 14.083 0.769 -5.191 0.00 0.00 +0.007 A ATOM 35 C LIG 1 15.065 1.057 -6.145 0.00 0.00 +0.020 A ATOM 36 C LIG 1 16.317 0.453 -6.053 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 17.528 0.811 -7.222 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 16.593 -0.438 -5.022 0.00 0.00 +0.020 A ATOM 39 C LIG 1 15.613 -0.718 -4.067 0.00 0.00 +0.007 A ENDBRANCH 20 33 BRANCH 22 40 ATOM 40 C LIG 1 13.171 -1.410 0.422 0.00 0.00 +0.057 A ATOM 41 C LIG 1 13.344 -0.636 1.578 0.00 0.00 +0.131 A ATOM 42 C LIG 1 13.420 -1.286 2.822 0.00 0.00 +0.050 A ATOM 43 C LIG 1 13.345 -2.690 2.936 0.00 0.00 -0.038 A ATOM 44 C LIG 1 13.237 -3.435 1.747 0.00 0.00 +0.005 A ATOM 45 C LIG 1 13.161 -2.805 0.503 0.00 0.00 +0.015 A BRANCH 43 46 ATOM 46 C LIG 1 13.384 -3.419 4.294 0.00 0.00 -0.013 C ATOM 47 C LIG 1 14.616 -4.347 4.359 0.00 0.00 +0.015 C ATOM 48 C LIG 1 13.461 -2.473 5.514 0.00 0.00 +0.015 C ATOM 49 C LIG 1 12.098 -4.264 4.458 0.00 0.00 +0.015 C ENDBRANCH 43 46 BRANCH 41 50 ATOM 50 O LIG 1 13.466 0.716 1.405 0.00 0.00 -0.492 OA BRANCH 50 51 ATOM 51 C LIG 1 13.430 1.550 2.559 0.00 0.00 +0.226 C ATOM 52 C LIG 1 13.454 2.998 2.100 0.00 0.00 +0.048 C ENDBRANCH 50 51 ENDBRANCH 41 50 ENDBRANCH 22 40 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 53 ATOM 53 C LIG 1 -0.380 0.889 -0.174 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 C LIG 1 -1.650 1.737 -0.071 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 O LIG 1 -2.719 1.069 -0.755 0.00 0.00 -0.376 OA BRANCH 55 56 ATOM 56 C LIG 1 -4.012 1.553 -0.372 0.00 0.00 +0.178 C BRANCH 56 57 ATOM 57 C LIG 1 -4.566 0.707 0.781 0.00 0.00 +0.132 C BRANCH 57 59 ATOM 58 C LIG 1 -6.383 2.069 1.767 0.00 0.00 +0.230 C ATOM 59 N LIG 1 -5.965 0.950 1.071 0.00 0.00 -0.312 N ATOM 60 H LIG 1 -6.589 0.152 1.100 0.00 0.00 +0.149 HD ATOM 61 O LIG 1 -5.617 2.970 2.099 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 -7.862 2.057 2.187 0.00 0.00 +0.203 C BRANCH 62 70 ATOM 63 C LIG 1 -13.489 -1.018 -0.001 0.00 0.00 +0.136 C ATOM 64 N LIG 1 -12.396 -1.524 -0.709 0.00 0.00 -0.230 N ATOM 65 C LIG 1 -11.414 -0.742 -1.290 0.00 0.00 +0.311 C ATOM 66 N LIG 1 -10.587 -0.060 -0.407 0.00 0.00 -0.275 N ATOM 67 C LIG 1 -9.984 -0.813 0.691 0.00 0.00 +0.205 C ATOM 68 C LIG 1 -9.126 -0.008 1.681 0.00 0.00 +0.233 C ATOM 69 O LIG 1 -8.720 -0.537 2.719 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -8.709 1.257 1.295 0.00 0.00 -0.290 N ATOM 71 C LIG 1 -9.283 1.931 0.131 0.00 0.00 +0.127 C ATOM 72 C LIG 1 -9.724 0.968 -0.966 0.00 0.00 +0.129 C ATOM 73 O LIG 1 -11.290 -0.645 -2.511 0.00 0.00 -0.252 OA ATOM 74 C LIG 1 -12.852 -2.722 -1.376 0.00 0.00 +0.143 C ATOM 75 C LIG 1 -14.365 -2.775 -1.049 0.00 0.00 +0.162 C ATOM 76 N LIG 1 -14.605 -1.682 -0.064 0.00 0.00 -0.258 NA BRANCH 75 77 ATOM 77 C LIG 1 -15.271 -2.627 -2.263 0.00 0.00 -0.021 A ATOM 78 C LIG 1 -16.375 -3.485 -2.415 0.00 0.00 +0.007 A ATOM 79 C LIG 1 -17.228 -3.367 -3.517 0.00 0.00 +0.020 A ATOM 80 C LIG 1 -16.982 -2.393 -4.482 0.00 0.00 +0.041 A ATOM 81 CL LIG 1 -18.035 -2.244 -5.835 0.00 0.00 -0.084 Cl ATOM 82 C LIG 1 -15.899 -1.528 -4.346 0.00 0.00 +0.020 A ATOM 83 C LIG 1 -15.050 -1.644 -3.239 0.00 0.00 +0.007 A ENDBRANCH 75 77 BRANCH 74 84 ATOM 84 C LIG 1 -12.075 -3.927 -0.839 0.00 0.00 -0.024 A ATOM 85 C LIG 1 -11.210 -4.637 -1.688 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -10.499 -5.743 -1.211 0.00 0.00 +0.020 A ATOM 87 C LIG 1 -10.639 -6.141 0.116 0.00 0.00 +0.041 A ATOM 88 CL LIG 1 -9.762 -7.504 0.699 0.00 0.00 -0.084 Cl ATOM 89 C LIG 1 -11.475 -5.437 0.980 0.00 0.00 +0.020 A ATOM 90 C LIG 1 -12.184 -4.332 0.504 0.00 0.00 +0.007 A ENDBRANCH 74 84 BRANCH 63 92 ATOM 91 C LIG 1 -13.575 1.462 0.318 0.00 0.00 +0.131 A ATOM 92 C LIG 1 -13.360 0.185 0.827 0.00 0.00 +0.057 A ATOM 93 C LIG 1 -13.024 0.017 2.175 0.00 0.00 +0.015 A ATOM 94 C LIG 1 -12.869 1.134 2.998 0.00 0.00 +0.005 A ATOM 95 C LIG 1 -13.060 2.440 2.509 0.00 0.00 -0.038 A ATOM 96 C LIG 1 -13.407 2.579 1.149 0.00 0.00 +0.050 A BRANCH 95 97 ATOM 97 C LIG 1 -12.876 3.648 3.446 0.00 0.00 -0.013 C ATOM 98 C LIG 1 -11.376 3.798 3.765 0.00 0.00 +0.015 C ATOM 99 C LIG 1 -13.658 3.443 4.762 0.00 0.00 +0.015 C ATOM 100 C LIG 1 -13.366 4.983 2.840 0.00 0.00 +0.015 C ENDBRANCH 95 97 BRANCH 91 101 ATOM 101 O LIG 1 -13.866 1.640 -1.009 0.00 0.00 -0.492 OA BRANCH 101 103 ATOM 102 C LIG 1 -15.511 2.200 -2.659 0.00 0.00 +0.048 C ATOM 103 C LIG 1 -15.225 2.068 -1.174 0.00 0.00 +0.226 C ENDBRANCH 101 103 ENDBRANCH 91 101 ENDBRANCH 63 92 ENDBRANCH 62 70 ENDBRANCH 58 62 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 28