REMARK Name = BDB055133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.069 -2.438 3.995 0.00 0.00 -0.047 A ATOM 2 C LIG 1 3.796 -3.507 3.456 0.00 0.00 +0.004 A ATOM 3 C LIG 1 4.588 -3.334 2.318 0.00 0.00 +0.004 A ATOM 4 C LIG 1 4.688 -2.082 1.699 0.00 0.00 -0.047 A ATOM 5 C LIG 1 3.972 -1.009 2.246 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.159 -1.188 3.373 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.246 -2.627 5.247 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 1.042 -3.564 5.071 0.00 0.00 +0.006 C BRANCH 8 9 ATOM 9 C LIG 1 -0.096 -2.959 4.242 0.00 0.00 +0.024 C BRANCH 9 10 ATOM 10 C LIG 1 -0.932 -1.959 5.045 0.00 0.00 +0.145 C BRANCH 10 14 ATOM 11 C LIG 1 -2.713 0.527 3.181 0.00 0.00 +0.083 A ATOM 12 N LIG 1 -1.436 1.026 3.263 0.00 0.00 -0.135 NA ATOM 13 N LIG 1 -0.685 0.152 3.911 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 -1.467 -0.895 4.227 0.00 0.00 -0.251 N ATOM 15 C LIG 1 -2.744 -0.713 3.795 0.00 0.00 +0.133 A BRANCH 11 16 ATOM 16 C LIG 1 -3.809 1.292 2.525 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 -3.445 2.762 2.281 0.00 0.00 +0.007 C BRANCH 17 18 ATOM 18 C LIG 1 -4.623 3.586 1.744 0.00 0.00 +0.010 C BRANCH 18 19 ATOM 19 C LIG 1 -4.191 5.015 1.389 0.00 0.00 +0.096 C BRANCH 19 22 ATOM 20 N LIG 1 -2.726 6.267 -0.087 0.00 0.00 -0.315 N ATOM 21 H LIG 1 -2.750 6.981 0.635 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -3.374 5.069 0.113 0.00 0.00 +0.213 C ATOM 23 O LIG 1 -3.300 4.136 -0.679 0.00 0.00 -0.276 OA BRANCH 20 24 ATOM 24 C LIG 1 -1.782 6.452 -1.179 0.00 0.00 +0.110 C BRANCH 24 26 ATOM 25 C LIG 1 0.242 6.195 0.335 0.00 0.00 +0.164 C ATOM 26 C LIG 1 -0.450 5.712 -0.943 0.00 0.00 +0.035 C ATOM 27 C LIG 1 0.431 5.835 -2.200 0.00 0.00 +0.009 C ATOM 28 C LIG 1 1.864 5.309 -2.060 0.00 0.00 +0.023 C ATOM 29 C LIG 1 1.947 4.090 -1.158 0.00 0.00 +0.077 C ATOM 30 C LIG 1 3.209 3.266 -1.396 0.00 0.00 +0.025 C ATOM 31 C LIG 1 3.206 2.356 -0.172 0.00 0.00 +0.034 C ATOM 32 C LIG 1 2.800 3.312 0.961 0.00 0.00 +0.162 C ATOM 33 N LIG 1 2.043 4.389 0.274 0.00 0.00 -0.285 N ATOM 34 C LIG 1 1.228 5.220 1.009 0.00 0.00 +0.237 C ATOM 35 O LIG 1 1.430 5.331 2.227 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 4.047 3.669 1.819 0.00 0.00 +0.234 C ATOM 37 N LIG 1 4.149 4.990 2.184 0.00 0.00 -0.303 N ATOM 38 H LIG 1 3.277 5.498 2.068 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 4.821 2.792 2.198 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 4.935 5.465 3.320 0.00 0.00 +0.134 C BRANCH 40 41 ATOM 41 C LIG 1 4.211 5.093 4.615 0.00 0.00 -0.023 A ATOM 42 C LIG 1 3.286 5.990 5.179 0.00 0.00 +0.006 A ATOM 43 C LIG 1 2.576 5.653 6.333 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.771 4.414 6.937 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.673 3.506 6.384 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.382 3.840 5.227 0.00 0.00 +0.006 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 6.445 5.205 3.279 0.00 0.00 -0.023 A ATOM 48 C LIG 1 7.118 4.857 2.094 0.00 0.00 +0.006 A ATOM 49 C LIG 1 8.497 4.613 2.087 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.230 4.707 3.265 0.00 0.00 +0.000 A ATOM 51 C LIG 1 8.599 5.110 4.440 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.226 5.369 4.441 0.00 0.00 +0.006 A ENDBRANCH 40 47 ENDBRANCH 37 40 ENDBRANCH 32 36 BRANCH 25 54 ATOM 53 C LIG 1 0.404 8.646 0.772 0.00 0.00 +0.231 C ATOM 54 N LIG 1 0.881 7.493 0.187 0.00 0.00 -0.302 N ATOM 55 H LIG 1 1.844 7.559 -0.147 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -0.705 8.738 1.291 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 1.367 9.848 0.615 0.00 0.00 +0.140 C BRANCH 57 58 ATOM 58 N LIG 1 2.758 9.356 0.388 0.00 0.00 -0.309 NA ATOM 59 H LIG 1 3.309 10.082 -0.073 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 3.411 9.033 1.657 0.00 0.00 +0.101 C ENDBRANCH 57 58 BRANCH 57 62 ATOM 61 C LIG 1 1.615 12.018 -0.721 0.00 0.00 +0.006 C ATOM 62 C LIG 1 0.877 10.693 -0.574 0.00 0.00 +0.025 C ENDBRANCH 57 62 ENDBRANCH 53 57 ENDBRANCH 25 54 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 63 ATOM 63 C LIG 1 5.609 -1.880 0.520 0.00 0.00 +0.035 C BRANCH 63 64 ATOM 64 C LIG 1 5.252 -2.701 -0.729 0.00 0.00 +0.006 C BRANCH 64 65 ATOM 65 C LIG 1 4.398 -1.949 -1.757 0.00 0.00 +0.024 C BRANCH 65 66 ATOM 66 C LIG 1 2.990 -1.626 -1.269 0.00 0.00 +0.145 C BRANCH 66 67 ATOM 67 N LIG 1 2.181 -0.910 -2.236 0.00 0.00 -0.251 N ATOM 68 N LIG 1 2.692 0.114 -2.946 0.00 0.00 -0.065 NA ATOM 69 N LIG 1 1.686 0.715 -3.565 0.00 0.00 -0.135 NA ATOM 70 C LIG 1 0.529 0.053 -3.246 0.00 0.00 +0.083 A ATOM 71 C LIG 1 0.833 -1.003 -2.415 0.00 0.00 +0.133 A BRANCH 70 72 ATOM 72 C LIG 1 -0.793 0.514 -3.734 0.00 0.00 +0.059 C BRANCH 72 73 ATOM 73 C LIG 1 -1.583 1.221 -2.629 0.00 0.00 +0.007 C BRANCH 73 74 ATOM 74 C LIG 1 -2.945 1.760 -3.072 0.00 0.00 +0.010 C BRANCH 74 75 ATOM 75 C LIG 1 -3.928 0.680 -3.526 0.00 0.00 +0.096 C BRANCH 75 76 ATOM 76 C LIG 1 -3.855 0.444 -5.017 0.00 0.00 +0.213 C ATOM 77 N LIG 1 -3.825 -0.828 -5.495 0.00 0.00 -0.315 N ATOM 78 H LIG 1 -3.894 -0.844 -6.508 0.00 0.00 +0.149 HD ATOM 79 O LIG 1 -3.842 1.370 -5.828 0.00 0.00 -0.276 OA BRANCH 77 80 ATOM 80 C LIG 1 -3.967 -2.094 -4.785 0.00 0.00 +0.110 C BRANCH 80 81 ATOM 81 C LIG 1 -3.515 -3.266 -5.675 0.00 0.00 +0.035 C ATOM 82 C LIG 1 -3.930 -4.649 -5.134 0.00 0.00 +0.164 C ATOM 83 C LIG 1 -2.980 -5.224 -4.072 0.00 0.00 +0.237 C ATOM 84 O LIG 1 -3.355 -5.397 -2.907 0.00 0.00 -0.274 OA ATOM 85 N LIG 1 -1.718 -5.575 -4.497 0.00 0.00 -0.285 N ATOM 86 C LIG 1 -1.266 -5.623 -5.884 0.00 0.00 +0.077 C ATOM 87 C LIG 1 0.176 -6.130 -5.768 0.00 0.00 +0.025 C ATOM 88 C LIG 1 0.107 -7.077 -4.574 0.00 0.00 +0.034 C ATOM 89 C LIG 1 -1.369 -4.316 -6.680 0.00 0.00 +0.023 C ATOM 90 C LIG 1 -0.863 -6.373 -3.624 0.00 0.00 +0.162 C ATOM 91 C LIG 1 -1.999 -3.133 -5.948 0.00 0.00 +0.009 C BRANCH 90 92 ATOM 92 C LIG 1 -0.105 -5.525 -2.584 0.00 0.00 +0.234 C ATOM 93 N LIG 1 0.188 -6.235 -1.432 0.00 0.00 -0.303 N ATOM 94 H LIG 1 -0.415 -7.017 -1.229 0.00 0.00 +0.150 HD ATOM 95 O LIG 1 0.273 -4.375 -2.788 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 C LIG 1 0.649 -5.537 -0.237 0.00 0.00 +0.134 C BRANCH 96 97 ATOM 97 C LIG 1 -0.597 -5.064 0.515 0.00 0.00 -0.023 A ATOM 98 C LIG 1 -1.490 -5.981 1.106 0.00 0.00 +0.006 A ATOM 99 C LIG 1 -2.670 -5.541 1.706 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -2.984 -4.185 1.713 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -2.112 -3.264 1.133 0.00 0.00 +0.000 A ATOM 102 C LIG 1 -0.923 -3.699 0.546 0.00 0.00 +0.006 A ENDBRANCH 96 97 BRANCH 96 103 ATOM 103 C LIG 1 1.611 -6.410 0.573 0.00 0.00 -0.023 A ATOM 104 C LIG 1 2.456 -7.339 -0.068 0.00 0.00 +0.006 A ATOM 105 C LIG 1 3.368 -8.110 0.659 0.00 0.00 +0.000 A ATOM 106 C LIG 1 3.464 -7.958 2.039 0.00 0.00 +0.000 A ATOM 107 C LIG 1 2.663 -7.026 2.688 0.00 0.00 +0.000 A ATOM 108 C LIG 1 1.756 -6.249 1.961 0.00 0.00 +0.006 A ENDBRANCH 96 103 ENDBRANCH 93 96 ENDBRANCH 90 92 BRANCH 82 109 ATOM 109 N LIG 1 -5.275 -4.697 -4.569 0.00 0.00 -0.302 N ATOM 110 H LIG 1 -5.328 -4.943 -3.586 0.00 0.00 +0.150 HD ATOM 111 C LIG 1 -6.402 -4.857 -5.342 0.00 0.00 +0.231 C ATOM 112 O LIG 1 -6.353 -4.813 -6.569 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 C LIG 1 -7.694 -5.178 -4.539 0.00 0.00 +0.140 C BRANCH 113 114 ATOM 114 N LIG 1 -7.730 -4.434 -3.261 0.00 0.00 -0.309 NA ATOM 115 H LIG 1 -7.055 -3.670 -3.271 0.00 0.00 +0.122 HD ATOM 116 C LIG 1 -7.543 -5.293 -2.099 0.00 0.00 +0.101 C ENDBRANCH 113 114 BRANCH 113 117 ATOM 117 C LIG 1 -8.935 -4.840 -5.384 0.00 0.00 +0.025 C ATOM 118 C LIG 1 -10.246 -5.216 -4.706 0.00 0.00 +0.006 C ENDBRANCH 113 117 ENDBRANCH 111 113 ENDBRANCH 82 109 ENDBRANCH 80 81 ENDBRANCH 77 80 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 4 63 TORSDOF 40