REMARK Name = BDB042202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.534 1.976 -3.128 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.116 2.990 -3.836 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.498 2.944 -4.023 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -2.225 1.859 -3.540 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.586 0.846 -2.826 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.198 0.897 -2.632 0.00 0.00 +0.049 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.895 2.093 -3.045 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 2.495 1.726 -1.796 0.00 0.00 +0.279 C BRANCH 8 10 ATOM 9 C LIG 1 3.390 -0.256 -3.004 0.00 0.00 +0.032 C ATOM 10 C LIG 1 3.458 0.522 -1.904 0.00 0.00 +0.037 C BRANCH 10 11 ATOM 11 N LIG 1 4.370 0.285 -0.832 0.00 0.00 -0.328 N ATOM 12 C LIG 1 4.565 1.316 0.228 0.00 0.00 +0.123 C ATOM 13 C LIG 1 5.274 0.805 1.514 0.00 0.00 +0.071 C ATOM 14 C LIG 1 4.257 0.075 2.406 0.00 0.00 +0.026 C ATOM 15 N LIG 1 6.418 -0.088 1.310 0.00 0.00 -0.295 NA ATOM 16 C LIG 1 6.205 -1.075 0.255 0.00 0.00 +0.103 C ATOM 17 C LIG 1 5.590 -0.535 -1.050 0.00 0.00 +0.120 C BRANCH 15 18 ATOM 18 C LIG 1 7.777 0.435 1.489 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 8.552 1.032 0.264 0.00 0.00 +0.085 C ATOM 20 N LIG 1 10.029 0.952 0.508 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.727 1.990 -0.278 0.00 0.00 +0.103 C ATOM 22 C LIG 1 10.328 3.407 0.207 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.644 4.457 -0.859 0.00 0.00 +0.025 C ATOM 24 N LIG 1 8.914 3.532 0.635 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 8.908 3.308 1.637 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 8.092 2.499 -0.022 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.578 -0.394 0.214 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 12.005 -0.583 0.797 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.655 -1.755 0.410 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.944 -2.122 0.729 0.00 0.00 +0.057 A ATOM 31 C LIG 1 14.237 -3.345 0.273 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.466 -3.909 0.468 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.675 -4.842 0.134 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.486 -3.262 1.134 0.00 0.00 +0.253 A ATOM 35 C LIG 1 16.180 -1.873 1.620 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.571 -3.801 1.316 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 13.093 -3.995 -0.446 0.00 0.00 +0.023 C ATOM 38 C LIG 1 12.594 -5.244 0.288 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.449 -4.334 -1.897 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.943 -1.368 1.434 0.00 0.00 +0.034 A ATOM 41 C LIG 1 12.042 -2.850 -0.377 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.513 0.249 1.555 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 17.271 -1.138 2.342 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 18.156 -0.334 1.415 0.00 0.00 -0.043 A ATOM 45 C LIG 1 17.826 0.992 1.093 0.00 0.00 +0.007 A ATOM 46 C LIG 1 18.632 1.729 0.224 0.00 0.00 +0.038 A ATOM 47 C LIG 1 19.766 1.138 -0.324 0.00 0.00 +0.123 A ATOM 48 F LIG 1 20.544 1.850 -1.151 0.00 0.00 -0.205 F ATOM 49 C LIG 1 20.104 -0.175 -0.029 0.00 0.00 +0.038 A ATOM 50 C LIG 1 19.298 -0.912 0.840 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 51 ATOM 51 O LIG 1 -3.577 1.895 -3.736 0.00 0.00 -0.483 OA BRANCH 51 52 ATOM 52 C LIG 1 -4.104 0.728 -4.353 0.00 0.00 +0.324 C BRANCH 52 53 ATOM 53 C LIG 1 -5.175 -0.069 -3.584 0.00 0.00 +0.253 C ATOM 54 N LIG 1 -6.161 0.620 -2.888 0.00 0.00 -0.296 N ATOM 55 C LIG 1 -7.292 -0.110 -2.323 0.00 0.00 +0.126 C ATOM 56 C LIG 1 -7.748 0.428 -0.937 0.00 0.00 +0.071 C ATOM 57 C LIG 1 -6.779 -0.085 0.136 0.00 0.00 +0.026 C ATOM 58 N LIG 1 -7.829 1.913 -0.821 0.00 0.00 -0.295 NA ATOM 59 C LIG 1 -7.496 2.579 -2.100 0.00 0.00 +0.103 C ATOM 60 C LIG 1 -6.183 2.071 -2.712 0.00 0.00 +0.123 C ATOM 61 O LIG 1 -5.178 -1.302 -3.661 0.00 0.00 -0.272 OA BRANCH 58 62 ATOM 62 C LIG 1 -9.150 2.388 -0.349 0.00 0.00 +0.105 C BRANCH 62 63 ATOM 63 C LIG 1 -9.533 2.029 1.129 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -10.886 2.497 1.577 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -10.895 3.949 1.846 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -9.794 4.409 2.838 0.00 0.00 +0.065 C ATOM 67 C LIG 1 -10.085 3.954 4.272 0.00 0.00 +0.025 C ATOM 68 N LIG 1 -8.450 3.978 2.411 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 -8.224 4.457 1.541 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -8.440 2.528 2.133 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 -11.990 2.142 0.670 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -12.137 0.627 0.489 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.735 -0.070 1.531 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -13.097 -1.396 1.525 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.678 -1.758 2.676 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.173 -3.017 2.861 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -14.629 -3.276 3.729 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -14.126 -3.992 1.887 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -13.467 -3.599 0.594 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -14.604 -5.107 2.072 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -13.744 -0.638 3.673 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -12.957 -0.957 4.949 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -15.190 -0.263 4.010 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -12.967 -2.352 0.465 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -13.052 0.496 2.865 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.745 0.111 -0.564 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -13.353 -4.649 -0.474 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -14.435 -4.525 -1.521 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -14.232 -3.724 -2.659 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -15.242 -3.579 -3.611 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -16.455 -4.232 -3.427 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -17.427 -4.091 -4.341 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -16.675 -5.032 -2.313 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -15.669 -5.173 -1.353 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 19