REMARK Name = BDB059852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.517 -0.564 -1.999 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.827 0.002 -2.484 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -1.919 -1.749 -2.580 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -2.937 -2.343 -2.226 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 1 -2.390 0.149 -1.062 0.00 0.00 +0.163 C BRANCH 5 8 ATOM 6 N UNK A 1 -2.040 2.557 -0.449 0.00 0.00 -0.303 N ATOM 7 H UNK A 1 -1.676 2.238 0.437 0.00 0.00 +0.149 HD ATOM 8 C UNK A 1 -2.191 1.634 -1.446 0.00 0.00 +0.234 C ATOM 9 O UNK A 1 -2.159 1.960 -2.638 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C UNK A 1 -1.706 3.951 -0.774 0.00 0.00 +0.156 C ATOM 11 C UNK A 1 -2.938 4.729 -1.215 0.00 0.00 +0.038 C BRANCH 10 14 ATOM 12 N UNK A 1 -1.769 4.383 1.656 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 -2.681 3.950 1.582 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 -1.082 4.607 0.473 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 -0.087 5.318 0.429 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C UNK A 1 -1.436 5.138 2.872 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C UNK A 1 -0.422 4.380 3.779 0.00 0.00 +0.234 C ATOM 18 N UNK A 1 0.459 3.547 3.109 0.00 0.00 -0.302 N ATOM 19 H UNK A 1 0.658 3.827 2.143 0.00 0.00 +0.150 HD ATOM 20 O UNK A 1 -0.324 4.588 4.992 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C UNK A 1 1.598 2.936 3.808 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C UNK A 1 2.905 3.483 3.195 0.00 0.00 +0.234 C ATOM 23 N UNK A 2 4.054 3.107 3.849 0.00 0.00 -0.301 N ATOM 24 H UNK A 2 4.010 2.776 4.808 0.00 0.00 +0.150 HD ATOM 25 O UNK A 1 2.918 4.152 2.164 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C UNK A 2 5.378 3.503 3.367 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C UNK A 2 6.385 2.495 3.947 0.00 0.00 +0.233 C ATOM 28 O UNK A 2 6.900 1.591 3.286 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 6.589 2.577 5.297 0.00 0.00 -0.328 N ATOM 30 H UNK A 2 6.361 3.447 5.775 0.00 0.00 +0.145 HD ATOM 31 H UNK A 2 7.324 2.015 5.698 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 2 5.737 4.953 3.735 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 O UNK A 2 5.606 5.170 5.154 0.00 0.00 -0.393 OA ATOM 34 H UNK A 2 5.707 6.126 5.287 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 C UNK A 1 1.558 1.403 3.670 0.00 0.00 +0.032 C BRANCH 35 36 ATOM 36 C UNK A 1 0.278 0.786 4.238 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C UNK A 1 0.317 -0.752 4.240 0.00 0.00 -0.018 C BRANCH 37 38 ATOM 38 C UNK A 1 -1.078 -1.311 4.534 0.00 0.00 -0.076 C BRANCH 38 39 ATOM 39 N UNK A 1 -1.111 -2.827 4.768 0.00 0.00 +0.374 N ATOM 40 C UNK A 1 -2.588 -3.250 4.819 0.00 0.00 -0.093 C ATOM 41 C UNK A 1 -0.451 -3.198 6.095 0.00 0.00 -0.093 C ATOM 42 C UNK A 1 -0.445 -3.594 3.628 0.00 0.00 -0.093 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 43 ATOM 43 C UNK A 1 -2.704 5.520 3.668 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 44 C UNK A 1 -4.046 7.689 3.560 0.00 0.00 +0.007 C ATOM 45 C UNK A 1 -3.695 6.379 2.844 0.00 0.00 -0.015 C ATOM 46 C UNK A 1 -4.981 5.600 2.563 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 16 43 ENDBRANCH 12 16 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 47 ATOM 47 C UNK A 1 -2.052 -0.276 0.376 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C UNK A 1 -3.210 -0.150 1.341 0.00 0.00 -0.045 A ATOM 49 C UNK A 1 -3.251 0.846 2.325 0.00 0.00 +0.004 A ATOM 50 C UNK A 1 -4.346 0.944 3.189 0.00 0.00 +0.000 A ATOM 51 C UNK A 1 -5.407 0.047 3.076 0.00 0.00 +0.000 A ATOM 52 C UNK A 1 -5.373 -0.952 2.103 0.00 0.00 +0.000 A ATOM 53 C UNK A 1 -4.280 -1.053 1.248 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 1 5 BRANCH 3 54 ATOM 54 C UNK A 1 -0.940 -2.278 -3.650 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 N UNK A 1 -1.238 -3.651 -4.059 0.00 0.00 -0.304 N ATOM 56 H UNK A 1 -2.045 -3.760 -4.664 0.00 0.00 +0.149 HD ATOM 57 C UNK A 0 -0.885 -4.725 -3.279 0.00 0.00 +0.215 C ATOM 58 O UNK A 0 -0.330 -4.625 -2.190 0.00 0.00 -0.276 OA BRANCH 57 59 ATOM 59 C UNK A 0 -1.145 -6.052 -3.956 0.00 0.00 +0.114 C BRANCH 59 60 ATOM 60 C UNK A 0 0.168 -6.786 -4.226 0.00 0.00 +0.112 C BRANCH 60 61 ATOM 61 N UNK A 0 1.095 -6.028 -5.067 0.00 0.00 -0.326 N ATOM 62 H UNK A 0 0.905 -5.044 -5.200 0.00 0.00 +0.148 HD BRANCH 61 63 ATOM 63 C UNK A 0 2.353 -6.425 -5.438 0.00 0.00 +0.135 C ATOM 64 S UNK A 0 2.834 -8.007 -5.668 0.00 0.00 -0.019 S BRANCH 63 65 ATOM 65 N UNK A 0 3.247 -5.410 -5.684 0.00 0.00 -0.297 N ATOM 66 H UNK A 0 4.044 -5.684 -6.256 0.00 0.00 +0.154 HD BRANCH 65 67 ATOM 67 C UNK A 0 3.349 -4.151 -5.047 0.00 0.00 +0.033 A ATOM 68 C UNK A 0 4.209 -3.182 -5.577 0.00 0.00 +0.038 A ATOM 69 C UNK A 0 4.341 -1.915 -4.963 0.00 0.00 +0.068 A ATOM 70 C UNK A 0 3.586 -1.612 -3.812 0.00 0.00 -0.002 A ATOM 71 C UNK A 0 2.780 -2.621 -3.263 0.00 0.00 +0.011 A ATOM 72 C UNK A 0 2.683 -3.873 -3.858 0.00 0.00 +0.024 A BRANCH 70 73 ATOM 73 C UNK A 0 3.525 -0.293 -3.101 0.00 0.00 +0.004 A ATOM 74 C UNK A 0 4.014 -0.140 -1.698 0.00 0.00 +0.026 A ATOM 75 C UNK A 0 3.659 0.988 -0.960 0.00 0.00 +0.140 A ATOM 76 C UNK A 0 3.978 1.095 0.394 0.00 0.00 +0.092 A ATOM 77 C UNK A 0 4.670 0.070 1.018 0.00 0.00 +0.120 A ATOM 78 C UNK A 0 5.083 -1.043 0.305 0.00 0.00 +0.046 A ATOM 79 O UNK A 0 2.979 2.040 -1.517 0.00 0.00 -0.455 OA ATOM 80 C UNK A 0 2.660 2.007 -2.865 0.00 0.00 +0.140 A ATOM 81 C UNK A 0 2.091 3.095 -3.402 0.00 0.00 +0.097 A ATOM 82 C UNK A 0 1.617 3.094 -4.801 0.00 0.00 +0.183 A ATOM 83 O UNK A 0 1.122 4.095 -5.303 0.00 0.00 -0.288 OA ATOM 84 C UNK A 0 1.736 1.830 -5.558 0.00 0.00 +0.051 A ATOM 85 C UNK A 0 2.303 0.746 -5.008 0.00 0.00 +0.016 A ATOM 86 C UNK A 0 4.767 -1.138 -1.052 0.00 0.00 +0.016 A ATOM 87 C UNK A 0 2.865 0.770 -3.647 0.00 0.00 +0.026 A BRANCH 77 88 ATOM 88 O UNK A 0 4.907 0.144 2.356 0.00 0.00 -0.507 OA ATOM 89 H UNK A 0 5.846 0.430 2.472 0.00 0.00 +0.292 HD ENDBRANCH 77 88 ENDBRANCH 70 73 BRANCH 69 90 ATOM 90 C UNK A 0 5.287 -0.922 -5.532 0.00 0.00 +0.337 C ATOM 91 O UNK A 0 5.792 0.017 -4.953 0.00 0.00 -0.245 OA BRANCH 90 92 ATOM 92 O UNK A 0 5.547 -1.158 -6.829 0.00 0.00 -0.477 OA ATOM 93 H UNK A 0 6.164 -0.439 -7.083 0.00 0.00 +0.295 HD ENDBRANCH 90 92 ENDBRANCH 69 90 ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 57 59 ENDBRANCH 54 55 BRANCH 54 94 ATOM 94 C UNK A 1 -0.778 -1.347 -4.864 0.00 0.00 +0.067 C BRANCH 94 95 ATOM 95 C UNK A 1 -1.983 -1.244 -5.769 0.00 0.00 -0.045 A ATOM 96 C UNK A 1 -2.079 -2.044 -6.917 0.00 0.00 +0.004 A ATOM 97 C UNK A 1 -3.196 -1.960 -7.754 0.00 0.00 +0.000 A ATOM 98 C UNK A 1 -4.229 -1.070 -7.456 0.00 0.00 +0.000 A ATOM 99 C UNK A 1 -4.138 -0.262 -6.322 0.00 0.00 +0.000 A ATOM 100 C UNK A 1 -3.020 -0.341 -5.486 0.00 0.00 +0.004 A ENDBRANCH 94 95 ENDBRANCH 54 94 ENDBRANCH 3 54 TORSDOF 35