REMARK Name = BDB015330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.883 -1.098 1.577 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.215 -0.496 2.177 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -0.068 -0.506 3.155 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.404 -2.103 2.053 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.417 -1.265 2.147 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.427 -0.929 1.241 0.00 0.00 +0.028 A ATOM 7 C LIG 1 3.628 -1.648 1.258 0.00 0.00 -0.025 A ATOM 8 C LIG 1 4.802 -1.327 0.359 0.00 0.00 +0.144 C ATOM 9 N LIG 1 6.043 -1.309 1.145 0.00 0.00 -0.284 N ATOM 10 C LIG 1 6.262 -2.447 2.101 0.00 0.00 +0.167 C ATOM 11 C LIG 1 5.098 -3.458 2.112 0.00 0.00 +0.067 C ATOM 12 C LIG 1 6.712 -0.121 1.425 0.00 0.00 +0.238 C ATOM 13 O LIG 1 7.224 0.057 2.541 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 3.785 -2.723 2.155 0.00 0.00 -0.040 A ATOM 15 C LIG 1 2.766 -3.065 3.043 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.591 -2.318 3.054 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 7.647 -3.111 1.822 0.00 0.00 +0.234 C ATOM 18 N LIG 1 7.770 -4.468 2.039 0.00 0.00 -0.307 N ATOM 19 H LIG 1 6.950 -5.051 2.051 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.625 -2.454 1.468 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.024 -5.154 1.736 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.113 -6.540 2.361 0.00 0.00 -0.024 A ATOM 23 C LIG 1 10.139 -7.391 1.896 0.00 0.00 -0.042 A ATOM 24 C LIG 1 10.280 -8.679 2.422 0.00 0.00 +0.004 A ATOM 25 C LIG 1 9.406 -9.129 3.410 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.412 -8.285 3.901 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.117 -6.853 0.884 0.00 0.00 +0.035 C ATOM 28 C LIG 1 10.415 -6.087 -0.234 0.00 0.00 +0.007 C ATOM 29 C LIG 1 8.272 -6.994 3.389 0.00 0.00 +0.006 A ATOM 30 C LIG 1 9.191 -5.280 0.207 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 6.825 1.021 0.347 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 7.095 2.205 1.218 0.00 0.00 -0.302 N ATOM 33 H LIG 1 7.177 1.945 2.202 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 7.514 3.475 0.917 0.00 0.00 +0.230 C ATOM 35 O LIG 1 7.881 3.841 -0.198 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 7.549 4.423 2.152 0.00 0.00 +0.137 C ATOM 37 C LIG 1 6.182 4.507 2.837 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 8.105 5.754 1.802 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 8.941 5.587 1.237 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 7.202 6.603 1.031 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 7.835 0.713 -0.834 0.00 0.00 +0.038 C ATOM 42 C LIG 1 7.746 -0.743 -1.338 0.00 0.00 +0.025 C ATOM 43 C LIG 1 7.474 1.569 -2.072 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 9.576 0.972 -0.218 0.00 0.00 -0.143 S BRANCH 44 45 ATOM 45 C LIG 1 10.584 0.924 -1.737 0.00 0.00 +0.165 C BRANCH 45 46 ATOM 46 C LIG 1 11.328 2.239 -1.948 0.00 0.00 +0.223 C ATOM 47 N LIG 1 10.590 3.384 -1.723 0.00 0.00 -0.312 N ATOM 48 H LIG 1 9.760 3.274 -1.135 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 12.487 2.258 -2.365 0.00 0.00 -0.275 OA BRANCH 47 50 ATOM 50 C LIG 1 11.220 4.691 -1.753 0.00 0.00 +0.132 C BRANCH 50 51 ATOM 51 C LIG 1 10.213 5.826 -1.905 0.00 0.00 +0.174 C BRANCH 51 52 ATOM 52 O LIG 1 10.892 7.075 -1.970 0.00 0.00 -0.393 OA ATOM 53 H LIG 1 10.214 7.762 -2.092 0.00 0.00 +0.209 HD ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 57 ATOM 54 C LIG 1 -2.886 0.954 -1.622 0.00 0.00 +0.037 A ATOM 55 C LIG 1 -1.730 1.516 -1.062 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -1.046 0.852 -0.035 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -1.506 -0.386 0.429 0.00 0.00 +0.037 A ATOM 58 C LIG 1 -2.641 -0.963 -0.159 0.00 0.00 +0.014 A ATOM 59 C LIG 1 -3.322 -0.304 -1.184 0.00 0.00 +0.014 A BRANCH 54 62 ATOM 60 N LIG 1 -4.976 1.434 -2.772 0.00 0.00 -0.307 N ATOM 61 H LIG 1 -5.409 1.038 -1.936 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -3.625 1.711 -2.670 0.00 0.00 +0.244 C ATOM 63 O LIG 1 -3.049 2.542 -3.365 0.00 0.00 -0.270 OA BRANCH 60 68 ATOM 64 C LIG 1 -8.399 3.826 -1.459 0.00 0.00 +0.237 C ATOM 65 N LIG 1 -7.700 3.025 -2.337 0.00 0.00 -0.287 N ATOM 66 C LIG 1 -8.072 1.700 -2.851 0.00 0.00 +0.164 C ATOM 67 C LIG 1 -7.112 1.486 -4.029 0.00 0.00 +0.055 C ATOM 68 C LIG 1 -5.843 2.249 -3.618 0.00 0.00 +0.093 C ATOM 69 C LIG 1 -6.405 3.456 -2.858 0.00 0.00 +0.131 C ATOM 70 O LIG 1 -7.886 4.843 -0.972 0.00 0.00 -0.274 OA BRANCH 66 71 ATOM 71 C LIG 1 -7.840 0.574 -1.809 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -8.586 -0.567 -2.011 0.00 0.00 -0.307 N ATOM 73 H LIG 1 -9.281 -0.610 -2.746 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -6.962 0.658 -0.950 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -8.437 -1.736 -1.153 0.00 0.00 +0.103 C ATOM 76 C LIG 1 -9.691 -2.600 -1.117 0.00 0.00 -0.024 A ATOM 77 C LIG 1 -9.612 -4.009 -1.074 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -10.783 -4.768 -0.927 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -12.026 -4.148 -0.799 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.110 -2.759 -0.830 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -8.299 -4.736 -1.212 0.00 0.00 +0.035 C ATOM 82 C LIG 1 -7.103 -3.860 -0.857 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -10.957 -1.995 -0.993 0.00 0.00 +0.006 A ATOM 84 C LIG 1 -7.191 -2.525 -1.585 0.00 0.00 +0.027 C ENDBRANCH 72 75 ENDBRANCH 66 71 BRANCH 64 85 ATOM 85 C LIG 1 -9.839 3.410 -1.060 0.00 0.00 +0.164 C BRANCH 85 87 ATOM 86 C LIG 1 -10.088 1.997 0.954 0.00 0.00 +0.230 C ATOM 87 N LIG 1 -9.813 3.227 0.392 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -9.325 3.931 0.933 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 -10.479 1.055 0.265 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 -9.825 1.927 2.476 0.00 0.00 +0.137 C ATOM 91 C LIG 1 -8.337 1.700 2.745 0.00 0.00 +0.034 C BRANCH 90 93 ATOM 92 C LIG 1 -10.467 -0.430 2.898 0.00 0.00 +0.101 C ATOM 93 N LIG 1 -10.720 0.982 3.180 0.00 0.00 -0.309 NA ATOM 94 H LIG 1 -10.608 1.121 4.184 0.00 0.00 +0.122 HD ENDBRANCH 90 93 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 95 ATOM 95 C LIG 1 -10.938 4.419 -1.519 0.00 0.00 -0.011 C ATOM 96 C LIG 1 -10.812 5.805 -0.853 0.00 0.00 +0.013 C ATOM 97 C LIG 1 -12.328 3.845 -1.160 0.00 0.00 +0.013 C ATOM 98 C LIG 1 -10.880 4.599 -3.050 0.00 0.00 +0.013 C ENDBRANCH 85 95 ENDBRANCH 64 85 ENDBRANCH 60 68 ENDBRANCH 54 62 ENDBRANCH 1 57 TORSDOF 24