REMARK Name = BDB064797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.645 0.948 -0.659 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.779 0.934 -0.054 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.223 1.030 -1.001 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.007 0.626 -1.902 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.579 1.013 1.156 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.191 0.732 -0.646 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -4.239 -0.305 0.287 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.169 0.540 0.418 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.991 1.012 1.312 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.421 -0.994 -0.719 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.193 -0.379 1.503 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 -7.472 -0.425 0.550 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -6.380 -1.117 1.036 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -6.154 -1.961 0.523 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -7.621 0.786 0.725 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -8.517 -1.276 -0.216 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N LIG 1 -9.621 -0.370 -0.525 0.00 0.00 -0.303 N ATOM 18 H LIG 1 -9.428 0.625 -0.439 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -10.889 -0.805 -0.820 0.00 0.00 +0.230 C ATOM 20 O LIG 1 -11.196 -1.996 -0.854 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -11.895 0.322 -1.147 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 -13.078 -0.256 -1.821 0.00 0.00 -0.320 NA ATOM 23 H LIG 1 -12.873 -1.251 -1.992 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -13.864 -0.276 -1.166 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 -12.269 1.093 0.128 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 -13.149 2.314 -0.154 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -13.413 3.200 1.073 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -14.428 2.638 2.070 0.00 0.00 +0.077 C BRANCH 28 29 ATOM 29 N LIG 1 -13.886 1.538 2.855 0.00 0.00 -0.330 NA ATOM 30 H LIG 1 -14.590 1.219 3.520 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 -13.099 1.873 3.411 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 32 ATOM 32 C LIG 1 -7.925 -1.879 -1.506 0.00 0.00 +0.034 C BRANCH 32 34 ATOM 33 C LIG 1 -8.828 -4.258 -1.359 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -7.576 -3.379 -1.398 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -6.695 -3.796 -2.580 0.00 0.00 +0.007 C ENDBRANCH 32 34 ENDBRANCH 16 32 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 -4.533 -1.131 2.658 0.00 0.00 +0.152 C BRANCH 36 37 ATOM 37 C LIG 1 -3.703 -0.196 3.497 0.00 0.00 +0.307 C ATOM 38 O LIG 1 -3.397 0.942 3.168 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.294 -0.751 4.660 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.584 -1.675 4.794 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 41 ATOM 41 C LIG 1 -2.610 1.869 -1.588 0.00 0.00 +0.043 C BRANCH 41 42 ATOM 42 C LIG 1 -2.739 3.229 -0.891 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 C LIG 1 -3.110 4.306 -1.874 0.00 0.00 +0.305 C ATOM 44 O LIG 1 -3.040 4.247 -3.090 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.525 5.432 -1.264 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -3.730 6.047 -1.998 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 47 ATOM 47 C LIG 1 2.010 -0.539 -0.395 0.00 0.00 +0.234 C ATOM 48 N LIG 1 3.347 -0.794 -0.203 0.00 0.00 -0.300 N ATOM 49 H LIG 1 3.993 -0.027 -0.018 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 1.181 -1.448 -0.440 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 3.836 -2.126 0.172 0.00 0.00 +0.187 C BRANCH 51 52 ATOM 52 C LIG 1 5.017 -1.909 1.136 0.00 0.00 +0.236 C ATOM 53 N LIG 1 5.449 -3.020 1.821 0.00 0.00 -0.305 N ATOM 54 H LIG 1 5.107 -3.938 1.567 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 5.559 -0.810 1.267 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 6.573 -2.965 2.748 0.00 0.00 +0.200 C BRANCH 56 57 ATOM 57 C LIG 1 7.932 -3.098 2.049 0.00 0.00 +0.231 C ATOM 58 N LIG 1 8.081 -2.304 0.932 0.00 0.00 -0.303 N ATOM 59 H LIG 1 7.460 -1.492 0.917 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 8.834 -3.794 2.507 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C LIG 1 9.386 -2.114 0.305 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C LIG 1 10.030 -0.833 0.888 0.00 0.00 +0.234 C ATOM 63 N LIG 1 11.325 -0.580 0.489 0.00 0.00 -0.302 N ATOM 64 H LIG 1 11.657 -1.023 -0.361 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 9.429 -0.074 1.650 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 12.014 0.646 0.910 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 C LIG 1 11.432 1.779 0.043 0.00 0.00 +0.231 C ATOM 68 O LIG 1 11.787 2.012 -1.114 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 10.342 2.411 0.576 0.00 0.00 -0.328 N ATOM 70 H LIG 1 9.796 2.937 -0.101 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 9.763 1.852 1.207 0.00 0.00 +0.145 HD ENDBRANCH 66 67 BRANCH 66 72 ATOM 72 C LIG 1 13.525 0.498 0.709 0.00 0.00 +0.041 C BRANCH 72 73 ATOM 73 C LIG 1 14.301 1.718 1.210 0.00 0.00 +0.098 C BRANCH 73 74 ATOM 74 C LIG 1 15.789 1.569 0.980 0.00 0.00 +0.211 C ATOM 75 O LIG 1 16.344 0.525 0.659 0.00 0.00 -0.276 OA ATOM 76 N LIG 1 16.507 2.707 1.209 0.00 0.00 -0.329 N ATOM 77 H LIG 1 17.491 2.677 0.979 0.00 0.00 +0.145 HD ATOM 78 H LIG 1 16.065 3.613 1.273 0.00 0.00 +0.145 HD ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 79 ATOM 79 C LIG 1 9.261 -2.144 -1.227 0.00 0.00 +0.043 C BRANCH 79 80 ATOM 80 C LIG 1 8.417 -1.028 -1.855 0.00 0.00 +0.123 C BRANCH 80 81 ATOM 81 C LIG 1 9.124 0.296 -1.957 0.00 0.00 +0.305 C ATOM 82 O LIG 1 8.644 1.378 -1.660 0.00 0.00 -0.251 OA BRANCH 81 83 ATOM 83 O LIG 1 10.382 0.182 -2.425 0.00 0.00 -0.481 OA ATOM 84 H LIG 1 10.790 1.084 -2.335 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 61 79 ENDBRANCH 58 61 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 85 ATOM 85 C LIG 1 4.284 -2.954 -1.052 0.00 0.00 +0.141 C ATOM 86 C LIG 1 3.117 -3.490 -1.874 0.00 0.00 +0.040 C BRANCH 85 87 ATOM 87 O LIG 1 5.113 -2.169 -1.917 0.00 0.00 -0.390 OA ATOM 88 H LIG 1 4.606 -1.361 -2.125 0.00 0.00 +0.210 HD ENDBRANCH 85 87 ENDBRANCH 51 85 ENDBRANCH 48 51 ENDBRANCH 1 47 BRANCH 1 89 ATOM 89 C LIG 1 2.121 1.896 0.458 0.00 0.00 +0.043 C BRANCH 89 90 ATOM 90 C LIG 1 1.641 3.343 0.327 0.00 0.00 +0.123 C BRANCH 90 91 ATOM 91 C LIG 1 2.071 3.978 -0.967 0.00 0.00 +0.305 C ATOM 92 O LIG 1 2.949 3.587 -1.717 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 1.369 5.091 -1.247 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 1.738 5.410 -2.098 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 1 89 TORSDOF 45