REMARK Name = BDB042343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.176 -0.184 3.532 0.00 0.00 +0.084 A ATOM 2 N LIG 1 0.394 -0.256 4.659 0.00 0.00 -0.134 NA ATOM 3 N LIG 1 -0.730 0.411 4.434 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -0.675 0.886 3.179 0.00 0.00 -0.251 N ATOM 5 C LIG 1 0.496 0.533 2.571 0.00 0.00 +0.133 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.640 1.860 2.715 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 C LIG 1 -2.445 1.412 1.499 0.00 0.00 +0.119 C BRANCH 7 8 ATOM 8 C LIG 1 -3.713 0.664 1.877 0.00 0.00 +0.217 C ATOM 9 N LIG 1 -4.569 0.343 0.834 0.00 0.00 -0.299 N ATOM 10 C LIG 1 -5.853 -0.301 1.118 0.00 0.00 +0.126 C ATOM 11 C LIG 1 -7.033 0.380 0.363 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -7.380 1.702 1.063 0.00 0.00 +0.026 C ATOM 13 N LIG 1 -6.770 0.674 -1.073 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 -5.448 0.178 -1.506 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -4.323 0.664 -0.574 0.00 0.00 +0.123 C ATOM 16 O LIG 1 -3.972 0.383 3.044 0.00 0.00 -0.276 OA BRANCH 13 17 ATOM 17 C LIG 1 -7.827 0.164 -1.972 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 C LIG 1 -9.159 0.973 -1.929 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -10.178 0.279 -2.760 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -11.014 1.225 -3.525 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -11.296 2.605 -2.861 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -12.344 2.512 -1.747 0.00 0.00 +0.025 C ATOM 23 N LIG 1 -10.095 3.294 -2.355 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 -10.245 3.610 -1.398 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -8.899 2.435 -2.399 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 -10.974 -0.683 -1.967 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -11.762 -1.662 -2.854 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -12.970 -2.160 -2.386 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -13.588 -2.137 -1.158 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -14.836 -2.618 -1.239 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -15.672 -2.646 -0.160 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -16.622 -2.986 -0.244 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -15.305 -2.177 1.082 0.00 0.00 +0.253 A ATOM 34 C LIG 1 -13.887 -1.695 1.208 0.00 0.00 +0.023 A ATOM 35 O LIG 1 -16.084 -2.185 2.028 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -15.202 -3.086 -2.618 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -15.571 -4.572 -2.640 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -16.329 -2.243 -3.221 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -13.082 -1.726 0.124 0.00 0.00 +0.034 A ATOM 40 C LIG 1 -13.861 -2.838 -3.352 0.00 0.00 +0.126 C ATOM 41 O LIG 1 -11.355 -1.978 -3.978 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 -13.425 -1.269 2.574 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 -13.630 0.211 2.817 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -12.623 1.135 2.492 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -12.828 2.501 2.693 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -14.039 2.945 3.212 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -14.233 4.256 3.403 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -15.049 2.048 3.535 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -14.847 0.682 3.336 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 50 ATOM 50 C LIG 1 2.547 -0.758 3.556 0.00 0.00 +0.074 C BRANCH 50 51 ATOM 51 C LIG 1 3.122 -1.242 2.214 0.00 0.00 +0.091 C BRANCH 51 56 ATOM 52 N LIG 1 6.152 0.291 0.336 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 5.595 0.917 1.561 0.00 0.00 +0.068 C ATOM 54 C LIG 1 6.096 0.309 2.880 0.00 0.00 +0.025 C ATOM 55 C LIG 1 4.037 0.980 1.503 0.00 0.00 +0.103 C ATOM 56 N LIG 1 3.316 -0.253 1.142 0.00 0.00 -0.299 NA ATOM 57 C LIG 1 3.957 -0.857 -0.042 0.00 0.00 +0.100 C ATOM 58 C LIG 1 5.499 -0.996 0.043 0.00 0.00 +0.100 C BRANCH 52 59 ATOM 59 C LIG 1 7.623 0.233 0.327 0.00 0.00 +0.105 C BRANCH 59 65 ATOM 60 C LIG 1 10.293 -0.045 -4.823 0.00 0.00 +0.025 C ATOM 61 C LIG 1 9.799 0.442 -3.461 0.00 0.00 +0.065 C ATOM 62 N LIG 1 8.331 0.534 -3.497 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 8.044 1.245 -4.170 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 7.784 0.860 -2.170 0.00 0.00 +0.101 C ATOM 65 C LIG 1 8.292 -0.094 -1.048 0.00 0.00 +0.085 C ATOM 66 N LIG 1 9.792 -0.183 -0.975 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 10.289 -0.512 -2.338 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 10.415 1.055 -0.452 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 11.951 0.984 -0.377 0.00 0.00 +0.234 C ATOM 70 N LIG 1 12.499 0.124 0.565 0.00 0.00 -0.268 N ATOM 71 C LIG 1 13.822 0.049 0.939 0.00 0.00 +0.057 A ATOM 72 C LIG 1 14.018 -0.881 1.879 0.00 0.00 +0.048 A ATOM 73 N LIG 1 15.246 -1.094 2.438 0.00 0.00 -0.324 N ATOM 74 H LIG 1 15.379 -1.789 3.161 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 16.360 -0.361 2.089 0.00 0.00 +0.253 A ATOM 76 C LIG 1 16.163 0.669 1.010 0.00 0.00 +0.023 A ATOM 77 O LIG 1 17.438 -0.537 2.647 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 12.761 -1.611 2.251 0.00 0.00 +0.023 C ATOM 79 C LIG 1 12.408 -1.439 3.732 0.00 0.00 +0.019 C ATOM 80 C LIG 1 12.848 -3.098 1.888 0.00 0.00 +0.019 C ATOM 81 C LIG 1 14.929 0.850 0.491 0.00 0.00 +0.034 A ATOM 82 C LIG 1 11.734 -0.875 1.348 0.00 0.00 +0.126 C ATOM 83 O LIG 1 12.616 1.720 -1.114 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 17.356 1.494 0.618 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 18.253 0.813 -0.393 0.00 0.00 -0.043 A ATOM 86 C LIG 1 19.347 0.042 0.033 0.00 0.00 +0.007 A ATOM 87 C LIG 1 20.174 -0.589 -0.898 0.00 0.00 +0.038 A ATOM 88 C LIG 1 19.905 -0.454 -2.255 0.00 0.00 +0.123 A ATOM 89 F LIG 1 20.703 -1.054 -3.149 0.00 0.00 -0.205 F ATOM 90 C LIG 1 18.823 0.297 -2.698 0.00 0.00 +0.038 A ATOM 91 C LIG 1 17.994 0.927 -1.768 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 52 59 ENDBRANCH 51 56 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 18