REMARK Name = BDB044294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.071 0.188 -3.636 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.996 0.753 -2.656 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -1.683 1.562 -2.128 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.271 0.252 -2.511 0.00 0.00 +0.243 C ATOM 5 O LIG 1 -3.661 -0.696 -3.194 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.169 0.997 -1.489 0.00 0.00 +0.208 C BRANCH 6 7 ATOM 7 C LIG 1 -3.578 0.821 -0.078 0.00 0.00 +0.076 C BRANCH 7 8 ATOM 8 C LIG 1 -4.175 1.775 0.937 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -5.363 1.444 1.603 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.901 2.304 2.562 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.268 3.513 2.848 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.096 3.863 2.176 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -3.550 2.997 1.223 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 O LIG 1 -5.511 0.517 -1.451 0.00 0.00 -0.365 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.243 0.656 -2.666 0.00 0.00 +0.183 C BRANCH 15 16 ATOM 16 C LIG 1 -6.887 -0.688 -3.059 0.00 0.00 +0.102 C ATOM 17 N LIG 1 -8.190 -0.975 -2.421 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -8.295 -1.236 -1.065 0.00 0.00 +0.237 C ATOM 19 O LIG 1 -7.307 -1.274 -0.325 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -9.182 -1.342 -3.421 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -8.366 -1.679 -4.661 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -7.207 -0.702 -4.562 0.00 0.00 +0.026 C BRANCH 18 23 ATOM 23 C LIG 1 -9.703 -1.492 -0.468 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 N LIG 1 -9.514 -1.905 0.918 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -8.655 -1.620 1.377 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -10.375 -2.695 1.598 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -11.419 -3.136 1.142 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -9.884 -2.909 2.836 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -10.570 -3.784 3.767 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -11.960 -3.246 4.123 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -9.698 -3.762 5.032 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -10.628 -5.221 3.233 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -10.653 -0.286 -0.580 0.00 0.00 +0.069 C BRANCH 33 34 ATOM 34 C LIG 1 -10.095 0.994 -0.032 0.00 0.00 -0.019 A ATOM 35 C LIG 1 -10.191 1.492 1.302 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -9.489 2.703 1.360 0.00 0.00 +0.056 A ATOM 37 C LIG 1 -9.417 3.458 2.547 0.00 0.00 +0.027 A ATOM 38 C LIG 1 -10.054 2.963 3.687 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -10.743 1.756 3.656 0.00 0.00 +0.001 A ATOM 40 N LIG 1 -8.942 2.926 0.101 0.00 0.00 -0.289 N ATOM 41 C LIG 1 -8.086 3.976 -0.254 0.00 0.00 +0.348 C ATOM 42 O LIG 1 -7.717 4.093 -1.420 0.00 0.00 -0.276 OA ATOM 43 C LIG 1 -10.816 1.014 2.474 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -9.389 1.936 -0.749 0.00 0.00 +0.098 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 47 ATOM 45 N LIG 1 0.969 -0.985 -2.974 0.00 0.00 -0.314 N ATOM 46 H LIG 1 0.469 -1.811 -3.284 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 0.340 0.238 -3.029 0.00 0.00 +0.234 C ATOM 48 O LIG 1 0.843 1.289 -2.636 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 2.345 -1.175 -2.547 0.00 0.00 +0.107 C BRANCH 49 50 ATOM 50 C LIG 1 2.450 -1.537 -1.057 0.00 0.00 +0.005 C ATOM 51 C LIG 1 2.429 -0.288 -0.171 0.00 0.00 +0.009 C BRANCH 50 52 ATOM 52 C LIG 1 3.671 -2.434 -0.730 0.00 0.00 +0.025 C BRANCH 52 53 ATOM 53 C LIG 1 5.077 -1.891 -1.091 0.00 0.00 +0.080 C BRANCH 53 54 ATOM 54 N LIG 1 5.250 -1.915 -2.555 0.00 0.00 -0.325 NA ATOM 55 H LIG 1 5.460 -2.852 -2.891 0.00 0.00 +0.119 HD ATOM 56 H LIG 1 6.048 -1.327 -2.803 0.00 0.00 +0.119 HD ENDBRANCH 53 54 BRANCH 53 57 ATOM 57 C LIG 1 6.182 -2.710 -0.340 0.00 0.00 +0.140 C BRANCH 57 58 ATOM 58 O LIG 1 5.953 -4.125 -0.482 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 5.678 -4.295 -1.397 0.00 0.00 +0.210 HD ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 C LIG 1 7.626 -2.451 -0.772 0.00 0.00 +0.128 C BRANCH 60 63 ATOM 61 N LIG 1 9.430 -0.874 -0.908 0.00 0.00 -0.304 N ATOM 62 H LIG 1 9.980 -1.724 -0.897 0.00 0.00 +0.149 HD ATOM 63 C LIG 1 8.103 -1.034 -0.545 0.00 0.00 +0.216 C ATOM 64 O LIG 1 7.385 -0.134 -0.138 0.00 0.00 -0.276 OA BRANCH 61 65 ATOM 65 C LIG 1 10.196 0.345 -0.623 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 10.571 0.303 0.890 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.707 1.017 1.229 0.00 0.00 -0.301 N ATOM 68 H LIG 1 12.367 1.200 0.481 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 9.953 -0.356 1.725 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 12.296 0.903 2.577 0.00 0.00 +0.186 C BRANCH 70 71 ATOM 71 C LIG 1 12.946 -0.487 2.688 0.00 0.00 +0.328 C ATOM 72 O LIG 1 13.426 -1.083 1.723 0.00 0.00 -0.249 OA BRANCH 71 73 ATOM 73 O LIG 1 12.998 -0.937 3.971 0.00 0.00 -0.467 OA ATOM 74 C LIG 1 13.606 -2.220 4.117 0.00 0.00 +0.280 C ENDBRANCH 71 73 ENDBRANCH 70 71 BRANCH 70 75 ATOM 75 C LIG 1 11.299 1.265 3.696 0.00 0.00 +0.069 C BRANCH 75 76 ATOM 76 C LIG 1 11.950 1.970 4.867 0.00 0.00 -0.045 A ATOM 77 C LIG 1 12.390 3.297 4.743 0.00 0.00 +0.004 A ATOM 78 C LIG 1 12.988 3.949 5.823 0.00 0.00 +0.000 A ATOM 79 C LIG 1 13.152 3.283 7.037 0.00 0.00 +0.000 A ATOM 80 C LIG 1 12.713 1.968 7.173 0.00 0.00 +0.000 A ATOM 81 C LIG 1 12.112 1.314 6.094 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 70 75 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 82 ATOM 82 C LIG 1 9.574 1.667 -1.157 0.00 0.00 +0.015 C ATOM 83 C LIG 1 10.299 2.917 -0.633 0.00 0.00 +0.010 C BRANCH 82 85 ATOM 84 C LIG 1 8.692 0.749 -3.424 0.00 0.00 +0.004 C ATOM 85 C LIG 1 9.586 1.749 -2.707 0.00 0.00 +0.002 C ENDBRANCH 82 85 ENDBRANCH 65 82 ENDBRANCH 61 65 ENDBRANCH 60 63 ENDBRANCH 57 60 ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 1 47 BRANCH 1 86 ATOM 86 C LIG 1 -1.105 0.987 -4.946 0.00 0.00 +0.086 C BRANCH 86 87 ATOM 87 C LIG 1 -0.216 0.412 -5.994 0.00 0.00 +0.038 A ATOM 88 N LIG 1 1.097 0.787 -6.146 0.00 0.00 -0.348 N ATOM 89 H LIG 1 1.597 1.470 -5.590 0.00 0.00 +0.166 HD ATOM 90 C LIG 1 1.617 0.050 -7.170 0.00 0.00 +0.196 A ATOM 91 N LIG 1 0.724 -0.768 -7.680 0.00 0.00 -0.244 NA ATOM 92 C LIG 1 -0.422 -0.546 -6.963 0.00 0.00 +0.133 A ENDBRANCH 86 87 ENDBRANCH 1 86 TORSDOF 34