REMARK Name = BDB045126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.506 -4.872 -1.945 0.00 0.00 +0.039 C ATOM 2 C UNK A 1 -4.490 -4.347 -1.245 0.00 0.00 +0.091 C ATOM 3 N UNK A 1 -4.324 -4.495 0.132 0.00 0.00 -0.271 N ATOM 4 C UNK A 1 -5.503 -4.693 0.972 0.00 0.00 +0.138 C ATOM 5 C UNK A 1 -3.095 -4.384 0.796 0.00 0.00 +0.220 C ATOM 6 O UNK A 1 -2.998 -3.982 1.959 0.00 0.00 -0.275 OA ATOM 7 C UNK A 1 -1.860 -4.922 0.060 0.00 0.00 +0.099 C ATOM 8 C UNK A 1 -0.678 -5.151 1.017 0.00 0.00 +0.043 C ATOM 9 C UNK A 1 0.203 -3.904 1.214 0.00 0.00 +0.182 C ATOM 10 N UNK A 1 -0.621 -2.703 1.343 0.00 0.00 -0.302 N ATOM 11 H UNK A 1 -1.449 -2.778 1.938 0.00 0.00 +0.150 HD ATOM 12 C UNK A 0 -0.441 -1.466 0.801 0.00 0.00 +0.219 C ATOM 13 O UNK A 0 -1.326 -0.630 0.962 0.00 0.00 -0.275 OA ATOM 14 C UNK A 0 0.814 -1.182 -0.020 0.00 0.00 +0.096 C ATOM 15 C UNK A 0 0.688 -1.842 -1.402 0.00 0.00 +0.019 C ATOM 16 C UNK A 0 1.059 0.339 -0.142 0.00 0.00 +0.108 C ATOM 17 N UNK A 0 1.131 1.017 1.147 0.00 0.00 -0.307 N ATOM 18 H UNK A 0 1.821 0.696 1.818 0.00 0.00 +0.149 HD ATOM 19 C UNK A 0 0.318 1.986 1.669 0.00 0.00 +0.234 C ATOM 20 O UNK A 0 0.596 2.424 2.786 0.00 0.00 -0.274 OA ATOM 21 C UNK A 0 -0.866 2.534 0.833 0.00 0.00 +0.159 C ATOM 22 N UNK A 0 -1.922 3.218 1.603 0.00 0.00 -0.304 N ATOM 23 H UNK A 0 -2.389 3.936 1.065 0.00 0.00 +0.149 HD ATOM 24 C UNK A 1 -2.886 2.553 2.309 0.00 0.00 +0.219 C ATOM 25 O UNK A 1 -4.053 2.922 2.158 0.00 0.00 -0.275 OA ATOM 26 C UNK A 1 -2.506 1.492 3.332 0.00 0.00 +0.103 C ATOM 27 C UNK A 1 -2.022 2.259 4.574 0.00 0.00 +0.019 C ATOM 28 C UNK A 1 -3.736 0.600 3.633 0.00 0.00 +0.193 C ATOM 29 N UNK A 1 -3.904 -0.503 2.665 0.00 0.00 -0.300 N ATOM 30 H UNK A 1 -3.477 -1.367 3.014 0.00 0.00 +0.150 HD ATOM 31 C UNK A 1 -5.126 -0.799 2.100 0.00 0.00 +0.234 C ATOM 32 O UNK A 1 -5.628 -1.909 2.266 0.00 0.00 -0.274 OA ATOM 33 C UNK A 1 -5.806 0.297 1.247 0.00 0.00 +0.159 C ATOM 34 N UNK A 1 -4.886 0.745 0.192 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -4.428 1.631 0.381 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -4.275 0.065 -0.824 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -3.378 0.643 -1.452 0.00 0.00 -0.274 OA ATOM 38 C UNK A 1 -4.748 -1.344 -1.240 0.00 0.00 +0.156 C ATOM 39 C UNK A 1 -5.787 -1.194 -2.354 0.00 0.00 +0.038 C ATOM 40 N UNK A 1 -3.599 -2.112 -1.754 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -2.948 -1.570 -2.314 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -3.569 -3.452 -2.027 0.00 0.00 +0.258 C ATOM 43 O UNK A 1 -2.803 -3.906 -2.874 0.00 0.00 -0.269 OA ENDROOT BRANCH 9 44 ATOM 44 C UNK A 1 1.140 -4.013 2.427 0.00 0.00 +0.325 C ATOM 45 O UNK A 1 1.636 -3.078 3.046 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 1.491 -5.282 2.732 0.00 0.00 -0.479 OA ATOM 47 H UNK A 1 2.082 -5.179 3.509 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 9 44 BRANCH 28 48 ATOM 48 C UNK A 1 -3.621 -0.082 5.009 0.00 0.00 +0.326 C ATOM 49 O UNK A 1 -3.026 -1.137 5.189 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O UNK A 1 -4.234 0.585 6.016 0.00 0.00 -0.479 OA ATOM 51 H UNK A 1 -4.688 1.409 5.762 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 28 48 BRANCH 16 52 ATOM 52 C UNK A 0 2.343 0.633 -0.909 0.00 0.00 -0.004 C ATOM 53 C UNK A 0 3.556 0.903 -0.392 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C UNK A 0 4.799 1.134 -1.131 0.00 0.00 -0.054 C ATOM 55 C UNK A 0 5.907 1.421 -0.411 0.00 0.00 -0.018 C ATOM 56 C UNK A 0 4.762 0.987 -2.627 0.00 0.00 +0.043 C BRANCH 55 57 ATOM 57 C UNK A 0 7.335 1.683 -0.853 0.00 0.00 +0.038 C ATOM 58 C UNK A 0 7.442 2.927 -1.748 0.00 0.00 +0.014 C BRANCH 57 59 ATOM 59 C UNK A 0 8.076 0.451 -1.451 0.00 0.00 +0.129 C BRANCH 59 60 ATOM 60 O UNK A 0 9.456 0.830 -1.626 0.00 0.00 -0.379 OA ATOM 61 C UNK A 0 9.932 0.585 -2.943 0.00 0.00 +0.194 C ENDBRANCH 59 60 BRANCH 59 62 ATOM 62 C UNK A 0 8.032 -0.763 -0.494 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 C UNK A 0 8.534 -2.044 -1.126 0.00 0.00 -0.045 A ATOM 64 C UNK A 0 7.719 -2.770 -2.008 0.00 0.00 +0.004 A ATOM 65 C UNK A 0 8.189 -3.942 -2.603 0.00 0.00 +0.000 A ATOM 66 C UNK A 0 9.479 -4.397 -2.323 0.00 0.00 +0.000 A ATOM 67 C UNK A 0 10.293 -3.686 -1.442 0.00 0.00 +0.000 A ATOM 68 C UNK A 0 9.825 -2.515 -0.843 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 59 62 ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 53 54 ENDBRANCH 16 52 BRANCH 21 69 ATOM 69 C UNK A 0 -0.333 3.481 -0.264 0.00 0.00 +0.033 C BRANCH 69 70 ATOM 70 C UNK A 0 0.362 4.742 0.269 0.00 0.00 +0.023 C BRANCH 70 71 ATOM 71 C UNK A 0 0.920 5.577 -0.883 0.00 0.00 +0.115 C BRANCH 71 72 ATOM 72 N UNK A 0 1.503 6.808 -0.372 0.00 0.00 -0.356 N ATOM 73 H UNK A 0 1.982 6.693 0.508 0.00 0.00 +0.162 HD BRANCH 72 74 ATOM 74 C UNK A 0 2.021 7.772 -1.166 0.00 0.00 +0.188 C ATOM 75 N UNK A 0 2.921 8.609 -0.792 0.00 0.00 -0.269 NA ATOM 76 H UNK A 0 3.200 8.412 0.170 0.00 0.00 +0.190 HD BRANCH 74 77 ATOM 77 N UNK A 0 1.543 7.852 -2.422 0.00 0.00 -0.370 N ATOM 78 H UNK A 0 0.532 7.853 -2.454 0.00 0.00 +0.159 HD ATOM 79 H UNK A 0 1.909 8.687 -2.866 0.00 0.00 +0.159 HD ENDBRANCH 74 77 ENDBRANCH 72 74 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 21 69 BRANCH 33 80 ATOM 80 C UNK A 1 -7.221 -0.094 0.790 0.00 0.00 +0.034 C BRANCH 80 81 ATOM 81 C UNK A 1 -8.164 1.087 0.470 0.00 0.00 -0.015 C ATOM 82 C UNK A 1 -7.658 2.032 -0.611 0.00 0.00 +0.007 C ATOM 83 C UNK A 1 -9.539 0.547 0.070 0.00 0.00 +0.007 C ENDBRANCH 80 81 ENDBRANCH 33 80 TORSDOF 19